X-PLOR: V3.840 user: on: Alpha/OSF at: 16-Aug-96 19:07:57 Author: Axel T. Brunger Copyright: 1988-96 (Yale University), 1987 (Harvard University) X-PLOR>! dgsa.inp -- Clean up the output of dg.inp using simulated annealing X-PLOR>! Dave Schweisguth , 22 Jul 1996 X-PLOR>! Derived from nmr/dgsa.inp X-PLOR> X-PLOR>evaluate ($init_t=3000) ! Temperature for constant-temperature MD EVALUATE: symbol $INIT_T set to 3000.00 (real) X-PLOR>evaluate ($high_steps=6000) ! Number of steps at high temp EVALUATE: symbol $HIGH_STEPS set to 6000.00 (real) X-PLOR>evaluate ($high_timestep=0.002) ! Time of each MD step at high temp EVALUATE: symbol $HIGH_TIMESTEP set to 0.200000E-02 (real) X-PLOR>evaluate ($final_t=300) ! Final temperature EVALUATE: symbol $FINAL_T set to 300.000 (real) X-PLOR>evaluate ($cool_steps=7500) ! Number of steps for cooling EVALUATE: symbol $COOL_STEPS set to 7500.00 (real) X-PLOR>evaluate ($cool_timestep=0.002) ! Time of each MD step when cooling EVALUATE: symbol $COOL_TIMESTEP set to 0.200000E-02 (real) X-PLOR>evaluate ($tempstep=50) ! Degree increment for cooling EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR>set seed=@xplor.seed end ! Use 'xplor -s' ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/xplor.seed opened. SEED=56454.3912963867 SET> end ! Use 'xplor -s' X-PLOR> X-PLOR>set echo=off message=off end ! Normal use REMARKS FILENAME="/sgi/people/dcs/ws/xplor/italy2.4x/rsf.inp" REMARKS DATE:27-Apr-96 13:37:21 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 677(MAXA= 96000) NBOND= 728(MAXB= 96000) NTHETA= 1299(MAXT= 144000) NGRP= 218(MAXGRP= 96000) NPHI= 0(MAXP= 180000) NIMPHI= 461(MAXIMP= 96000) NDON= 68(MAXPAD= 24000) NACC= 105(MAXPAD= 24000) NNB= 63(MAXNB= 18000) NOE: allocating space for 1000 restraints. XREFIN: allocating space for 300 assignments. X-PLOR> X-PLOR>vector do (fbeta=10) (all) ! Friction coeff. for MD heatbath, in 1/ps. SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (mass=100) (all) ! Uniform heavy masses to speed MD. SELRPN: 677 atoms have been selected out of 677 X-PLOR> X-PLOR>noe ! Parameters for NOE effective energy term. NOE> ceiling=1000 NOE> averaging * cent NOE> potential * square NOE> sqconstant * 1 NOE> sqexponent * 2 NOE> scale * 100 ! Constant NOE scale throughout the protocol. NOE>end X-PLOR> X-PLOR>parameter ! Parameters for the repulsive energy term. PARRDR> nbonds NBDSET> repel=0.5 ! Initial value for repel--modified later. NBDSET> rexp=2 NBDSET> irexp=2 NBDSET> rcon=1 NBDSET> nbxmod=-2 ! Initial value for nbxmod--modified later. NBDSET> wmin=0.01 NBDSET> cutnb=4.5 NBDSET> ctonnb=2.99 NBDSET> ctofnb=3 NBDSET> tolerance=0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR>! Test for the correct enantiomer; if you want to bypass this test because X-PLOR>! the substructures were tested previously, simply remove the -1 from the X-PLOR>! next statement. X-PLOR> X-PLOR>for $image in (1 -1) loop imag FOR LOOP: symbol IMAGE set to 1.00000 (real) X-PLOR> X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates @dg.pdb ! END in PDB file ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb opened. COOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" COOR>REMARK DATE:16-Aug-96 19:07:57 created by user: COOR>ATOM 1 P GUA 1 13.289 4.494 7.455 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 12.553 1.776 9.957 1.00 0.00 A X-PLOR> ! END in PDB file X-PLOR> vector do (x=x * $image) (known) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector identity (store1) (not known) ! Set store1 to unknowns. SELRPN: 0 atoms have been selected out of 677 X-PLOR> X-PLOR> ! Create local ideal geometry by template fitting; X-PLOR> ! this also takes care of unknown atoms. X-PLOR> X-PLOR> coordinates copy end ! Store current coordinates in comparison set. COOR: selected main coordinates copied to comp X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates @template.pdb ! END in PDB file ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/template.pdb opened. COOR>REMARK 5 FILENAME="/sgi/people/dcs/ws/xplor/italy2.4x/template.pdb" COOR>REMARK 5 DATE:27-Apr-96 13:42:54 created by user: COOR>ATOM 1 P GUA A 1 -7.862 1.642 2.093 1.00 0.00 A COOR>ATOM 2 O1P GUA A 1 -9.267 1.385 1.685 1.00 0.00 A X-PLOR> ! END in PDB file X-PLOR> X-PLOR> set echo=off message=off end R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6898 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6702 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3140 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3694 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1627 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3011 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4874 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0975 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6800 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7136 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.4300 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1596 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9707 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.5876 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4002 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5486 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9393 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9579 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8522 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5231 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7694 X-PLOR> X-PLOR> coordinates swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> X-PLOR> ! Minimization of bonds, VDWs, and NOEs. X-PLOR> X-PLOR> flags exclude * include bond vdw noe cdih plan end X-PLOR> constraints interaction (all) (all) weights * 1 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds nbxmod=-2 repel=0.5 end end X-PLOR> restraints dihedral scale=20 end X-PLOR> minimize powell drop=10 nstep=300 nprint=10 end POWELL: number of degrees of freedom= 2031 CODBON: bond type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 14630 intra-atom interactions NBONDS: found 14690 intra-atom interactions NBONDS: found 14845 intra-atom interactions NBONDS: found 14956 intra-atom interactions NBONDS: found 15226 intra-atom interactions NBONDS: found 15382 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =112841.965 grad(E)=363.141 E(BOND)=15386.693 E(VDW )=8621.450 | | E(CDIH)=4571.030 E(NOE )=83684.672 E(PLAN)=578.120 | ------------------------------------------------------------------------------- NBONDS: found 15542 intra-atom interactions NBONDS: found 15599 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =64401.342 grad(E)=179.376 E(BOND)=4733.426 E(VDW )=6465.023 | | E(CDIH)=3257.521 E(NOE )=49536.906 E(PLAN)=408.467 | ------------------------------------------------------------------------------- NBONDS: found 15585 intra-atom interactions NBONDS: found 15651 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =46893.248 grad(E)=143.990 E(BOND)=2617.778 E(VDW )=5308.428 | | E(CDIH)=2674.272 E(NOE )=35996.075 E(PLAN)=296.695 | ------------------------------------------------------------------------------- NBONDS: found 15642 intra-atom interactions NBONDS: found 15556 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =37036.397 grad(E)=104.503 E(BOND)=2067.744 E(VDW )=3955.849 | | E(CDIH)=2116.768 E(NOE )=28644.950 E(PLAN)=251.085 | ------------------------------------------------------------------------------- NBONDS: found 15477 intra-atom interactions NBONDS: found 15401 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =30381.630 grad(E)=88.306 E(BOND)=1352.178 E(VDW )=3122.811 | | E(CDIH)=1920.501 E(NOE )=23739.432 E(PLAN)=246.709 | ------------------------------------------------------------------------------- NBONDS: found 15297 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =25692.687 grad(E)=72.964 E(BOND)=948.393 E(VDW )=2672.338 | | E(CDIH)=1776.370 E(NOE )=20035.083 E(PLAN)=260.502 | ------------------------------------------------------------------------------- NBONDS: found 15283 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =22911.758 grad(E)=56.615 E(BOND)=890.384 E(VDW )=2295.713 | | E(CDIH)=1692.011 E(NOE )=17793.864 E(PLAN)=239.785 | ------------------------------------------------------------------------------- NBONDS: found 15089 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =20850.198 grad(E)=43.282 E(BOND)=574.086 E(VDW )=2095.137 | | E(CDIH)=1572.534 E(NOE )=16411.707 E(PLAN)=196.734 | ------------------------------------------------------------------------------- NBONDS: found 14949 intra-atom interactions NBONDS: found 14659 intra-atom interactions NBONDS: found 14926 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =19183.175 grad(E)=31.935 E(BOND)=478.098 E(VDW )=1855.040 | | E(CDIH)=1509.768 E(NOE )=15166.731 E(PLAN)=173.538 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =19233.890 grad(E)=44.625 E(BOND)=471.086 E(VDW )=1838.283 | | E(CDIH)=1629.260 E(NOE )=15122.125 E(PLAN)=173.136 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =19104.133 grad(E)=31.450 E(BOND)=471.984 E(VDW )=1838.756 | | E(CDIH)=1497.250 E(NOE )=15123.003 E(PLAN)=173.139 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =19236.506 grad(E)=44.785 E(BOND)=471.962 E(VDW )=1838.744 | | E(CDIH)=1629.679 E(NOE )=15122.982 E(PLAN)=173.139 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =19104.068 grad(E)=31.445 E(BOND)=471.962 E(VDW )=1838.744 | | E(CDIH)=1497.241 E(NOE )=15122.982 E(PLAN)=173.139 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! Include angles. X-PLOR> X-PLOR> flags include angl end X-PLOR> minimize powell drop=10 nstep=300 nprint=10 end POWELL: number of degrees of freedom= 2031 CODANG: angle type-based parameters retrieved NBONDS: found 14874 intra-atom interactions NBONDS: found 14805 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =112253.337 grad(E)=360.725 E(BOND)=14661.344 E(ANGL)=70488.306 | | E(VDW )=3332.237 E(CDIH)=3000.103 E(NOE )=20390.963 E(PLAN)=380.385 | ------------------------------------------------------------------------------- NBONDS: found 14783 intra-atom interactions NBONDS: found 14790 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =77828.263 grad(E)=170.468 E(BOND)=5338.695 E(ANGL)=40176.644 | | E(VDW )=3866.149 E(CDIH)=3414.866 E(NOE )=24559.710 E(PLAN)=472.199 | ------------------------------------------------------------------------------- NBONDS: found 14769 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =67368.088 grad(E)=133.580 E(BOND)=4395.200 E(ANGL)=30524.473 | | E(VDW )=3660.146 E(CDIH)=3639.621 E(NOE )=24626.255 E(PLAN)=522.393 | ------------------------------------------------------------------------------- NBONDS: found 14760 intra-atom interactions NBONDS: found 14710 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =61028.116 grad(E)=98.856 E(BOND)=3457.518 E(ANGL)=25455.900 | | E(VDW )=3414.095 E(CDIH)=3800.142 E(NOE )=24380.845 E(PLAN)=519.616 | ------------------------------------------------------------------------------- NBONDS: found 14711 intra-atom interactions NBONDS: found 14662 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =57268.972 grad(E)=84.507 E(BOND)=2854.100 E(ANGL)=23370.420 | | E(VDW )=3091.020 E(CDIH)=3689.950 E(NOE )=23727.492 E(PLAN)=535.990 | ------------------------------------------------------------------------------- NBONDS: found 14627 intra-atom interactions NBONDS: found 14553 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =53948.489 grad(E)=89.355 E(BOND)=2963.490 E(ANGL)=20670.152 | | E(VDW )=2849.446 E(CDIH)=3545.745 E(NOE )=23357.114 E(PLAN)=562.543 | ------------------------------------------------------------------------------- NBONDS: found 14449 intra-atom interactions NBONDS: found 14397 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =49733.997 grad(E)=73.696 E(BOND)=2433.731 E(ANGL)=17379.141 | | E(VDW )=2536.755 E(CDIH)=3497.800 E(NOE )=23289.396 E(PLAN)=597.174 | ------------------------------------------------------------------------------- NBONDS: found 14345 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =45771.980 grad(E)=75.085 E(BOND)=2087.652 E(ANGL)=14584.536 | | E(VDW )=2448.038 E(CDIH)=3533.795 E(NOE )=22502.710 E(PLAN)=615.249 | ------------------------------------------------------------------------------- NBONDS: found 14348 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =43643.135 grad(E)=54.667 E(BOND)=1703.007 E(ANGL)=14031.244 | | E(VDW )=2462.010 E(CDIH)=3485.608 E(NOE )=21332.161 E(PLAN)=629.105 | ------------------------------------------------------------------------------- NBONDS: found 14310 intra-atom interactions NBONDS: found 14182 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =41307.708 grad(E)=58.319 E(BOND)=1771.311 E(ANGL)=13158.191 | | E(VDW )=2566.749 E(CDIH)=3466.505 E(NOE )=19723.890 E(PLAN)=621.062 | ------------------------------------------------------------------------------- NBONDS: found 14150 intra-atom interactions NBONDS: found 14045 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =38928.145 grad(E)=62.543 E(BOND)=1670.077 E(ANGL)=11788.127 | | E(VDW )=2497.962 E(CDIH)=3570.197 E(NOE )=18821.411 E(PLAN)=580.371 | ------------------------------------------------------------------------------- NBONDS: found 13998 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =37128.009 grad(E)=45.693 E(BOND)=1543.852 E(ANGL)=10757.103 | | E(VDW )=2471.668 E(CDIH)=3556.923 E(NOE )=18256.172 E(PLAN)=542.291 | ------------------------------------------------------------------------------- NBONDS: found 13883 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =35560.486 grad(E)=50.251 E(BOND)=1397.064 E(ANGL)=10068.049 | | E(VDW )=2292.090 E(CDIH)=3557.466 E(NOE )=17742.379 E(PLAN)=503.439 | ------------------------------------------------------------------------------- NBONDS: found 13742 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =34583.762 grad(E)=42.112 E(BOND)=1326.771 E(ANGL)=9532.445 | | E(VDW )=2189.301 E(CDIH)=3610.142 E(NOE )=17455.803 E(PLAN)=469.300 | ------------------------------------------------------------------------------- NBONDS: found 13609 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =33811.486 grad(E)=31.944 E(BOND)=1325.670 E(ANGL)=9069.809 | | E(VDW )=1962.205 E(CDIH)=3619.976 E(NOE )=17388.933 E(PLAN)=444.893 | ------------------------------------------------------------------------------- NBONDS: found 13527 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =33062.198 grad(E)=34.079 E(BOND)=1235.155 E(ANGL)=8685.312 | | E(VDW )=1670.357 E(CDIH)=3617.943 E(NOE )=17416.501 E(PLAN)=436.930 | ------------------------------------------------------------------------------- NBONDS: found 13443 intra-atom interactions NBONDS: found 13371 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =32414.767 grad(E)=30.149 E(BOND)=1211.328 E(ANGL)=8358.630 | | E(VDW )=1509.939 E(CDIH)=3610.364 E(NOE )=17294.600 E(PLAN)=429.907 | ------------------------------------------------------------------------------- NBONDS: found 13340 intra-atom interactions NBONDS: found 13288 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =31768.894 grad(E)=34.427 E(BOND)=1203.735 E(ANGL)=8017.693 | | E(VDW )=1401.772 E(CDIH)=3584.917 E(NOE )=17162.594 E(PLAN)=398.182 | ------------------------------------------------------------------------------- NBONDS: found 13229 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =31087.223 grad(E)=32.367 E(BOND)=1098.807 E(ANGL)=7857.721 | | E(VDW )=1357.013 E(CDIH)=3442.743 E(NOE )=16963.510 E(PLAN)=367.430 | ------------------------------------------------------------------------------- NBONDS: found 13167 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =30514.741 grad(E)=38.991 E(BOND)=1072.284 E(ANGL)=7817.515 | | E(VDW )=1290.684 E(CDIH)=3369.620 E(NOE )=16618.249 E(PLAN)=346.389 | ------------------------------------------------------------------------------- NBONDS: found 13077 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =29840.164 grad(E)=34.364 E(BOND)=1024.614 E(ANGL)=7838.029 | | E(VDW )=1143.679 E(CDIH)=3231.452 E(NOE )=16259.854 E(PLAN)=342.537 | ------------------------------------------------------------------------------- NBONDS: found 12998 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =29245.560 grad(E)=21.249 E(BOND)=951.102 E(ANGL)=7763.345 | | E(VDW )=1048.995 E(CDIH)=3156.305 E(NOE )=15992.904 E(PLAN)=332.909 | ------------------------------------------------------------------------------- NBONDS: found 12867 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =28735.279 grad(E)=30.614 E(BOND)=926.533 E(ANGL)=7485.269 | | E(VDW )=962.281 E(CDIH)=3182.125 E(NOE )=15854.010 E(PLAN)=325.061 | ------------------------------------------------------------------------------- NBONDS: found 12795 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =28237.277 grad(E)=28.903 E(BOND)=925.867 E(ANGL)=7401.103 | | E(VDW )=853.718 E(CDIH)=3073.680 E(NOE )=15668.525 E(PLAN)=314.384 | ------------------------------------------------------------------------------- NBONDS: found 12724 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =27799.935 grad(E)=26.354 E(BOND)=885.346 E(ANGL)=7302.474 | | E(VDW )=763.517 E(CDIH)=3006.249 E(NOE )=15541.445 E(PLAN)=300.903 | ------------------------------------------------------------------------------- NBONDS: found 12646 intra-atom interactions --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =27450.839 grad(E)=18.458 E(BOND)=871.473 E(ANGL)=7104.276 | | E(VDW )=682.631 E(CDIH)=2991.689 E(NOE )=15513.732 E(PLAN)=287.038 | ------------------------------------------------------------------------------- --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =27130.829 grad(E)=21.510 E(BOND)=857.318 E(ANGL)=6930.097 | | E(VDW )=654.859 E(CDIH)=2986.190 E(NOE )=15421.964 E(PLAN)=280.400 | ------------------------------------------------------------------------------- NBONDS: found 12587 intra-atom interactions --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =26859.070 grad(E)=19.426 E(BOND)=861.502 E(ANGL)=6734.476 | | E(VDW )=583.599 E(CDIH)=2986.901 E(NOE )=15422.743 E(PLAN)=269.849 | ------------------------------------------------------------------------------- NBONDS: found 12497 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =26635.019 grad(E)=19.355 E(BOND)=833.008 E(ANGL)=6604.967 | | E(VDW )=542.591 E(CDIH)=3011.595 E(NOE )=15382.298 E(PLAN)=260.561 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =26402.865 grad(E)=21.888 E(BOND)=826.870 E(ANGL)=6529.030 | | E(VDW )=535.396 E(CDIH)=3020.797 E(NOE )=15234.522 E(PLAN)=256.250 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! Dynamics, slowly introducing dihedral and improper angles X-PLOR> X-PLOR> flags include dihe impr end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps/8)) ! Dynamics runs 1, 2, 3 and 5 EVALUATE: symbol $NSTEP1 set to 750.000 (real) X-PLOR> evaluate ($nstep2=int($high_steps/2)) ! Dynamics run 4 EVALUATE: symbol $NSTEP2 set to 3000.00 (real) X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.1 dihe 0.05 impr 0.05 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=maxwell firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: velocities assigned at 3000.0000 K, SEED= 135710800. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.00002 0.00001 -0.00003 velocity [A/ps] : -0.13970 0.23278 -0.16284 ang. mom. [amu A/ps] : -19104.29831-122604.16097 152428.30654 kin. ener. [Kcal/mol] : 8.10806 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODIMP: improper type-based parameters retrieved NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 12434 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=35916.078 E(kin)=6035.444 temperature=2990.816 | | Etotal =29880.635 grad(E)=74.258 E(BOND)=82.687 E(ANGL)=652.903 | | E(DIHE)=0.000 E(IMPR)=10098.080 E(VDW )=535.396 E(CDIH)=3020.797 | | E(NOE )=15234.522 E(PLAN)=256.250 | ------------------------------------------------------------------------------- NBONDS: found 12386 intra-atom interactions NBONDS: found 12382 intra-atom interactions NBONDS: found 12350 intra-atom interactions NBONDS: found 12313 intra-atom interactions NBONDS: found 12252 intra-atom interactions NBONDS: found 12224 intra-atom interactions NBONDS: found 12233 intra-atom interactions NBONDS: found 12278 intra-atom interactions NBONDS: found 12259 intra-atom interactions NBONDS: found 12271 intra-atom interactions NBONDS: found 12245 intra-atom interactions NBONDS: found 12202 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=31770.481 E(kin)=7321.579 temperature=3628.150 | | Etotal =24448.902 grad(E)=72.760 E(BOND)=2530.765 E(ANGL)=5484.637 | | E(DIHE)=0.000 E(IMPR)=5717.169 E(VDW )=421.424 E(CDIH)=1896.038 | | E(NOE )=8271.669 E(PLAN)=127.201 | ------------------------------------------------------------------------------- NBONDS: found 12159 intra-atom interactions NBONDS: found 12096 intra-atom interactions NBONDS: found 12067 intra-atom interactions NBONDS: found 12038 intra-atom interactions NBONDS: found 11977 intra-atom interactions NBONDS: found 11881 intra-atom interactions NBONDS: found 11789 intra-atom interactions NBONDS: found 11752 intra-atom interactions NBONDS: found 11721 intra-atom interactions NBONDS: found 11703 intra-atom interactions NBONDS: found 11699 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=29061.539 E(kin)=6686.513 temperature=3313.448 | | Etotal =22375.025 grad(E)=67.282 E(BOND)=2671.732 E(ANGL)=5270.088 | | E(DIHE)=0.000 E(IMPR)=5205.700 E(VDW )=307.477 E(CDIH)=1813.710 | | E(NOE )=6945.932 E(PLAN)=160.386 | ------------------------------------------------------------------------------- NBONDS: found 11664 intra-atom interactions NBONDS: found 11620 intra-atom interactions NBONDS: found 11602 intra-atom interactions NBONDS: found 11583 intra-atom interactions NBONDS: found 11508 intra-atom interactions NBONDS: found 11510 intra-atom interactions NBONDS: found 11434 intra-atom interactions NBONDS: found 11432 intra-atom interactions NBONDS: found 11400 intra-atom interactions NBONDS: found 11414 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=27534.763 E(kin)=6360.090 temperature=3151.692 | | Etotal =21174.673 grad(E)=64.748 E(BOND)=2282.928 E(ANGL)=4612.430 | | E(DIHE)=0.000 E(IMPR)=4987.167 E(VDW )=266.821 E(CDIH)=1588.433 | | E(NOE )=7378.623 E(PLAN)=58.271 | ------------------------------------------------------------------------------- NBONDS: found 11396 intra-atom interactions NBONDS: found 11389 intra-atom interactions NBONDS: found 11352 intra-atom interactions NBONDS: found 11359 intra-atom interactions NBONDS: found 11313 intra-atom interactions NBONDS: found 11335 intra-atom interactions NBONDS: found 11337 intra-atom interactions NBONDS: found 11368 intra-atom interactions NBONDS: found 11332 intra-atom interactions NBONDS: found 11306 intra-atom interactions NBONDS: found 11286 intra-atom interactions NBONDS: found 11302 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=26612.268 E(kin)=6538.043 temperature=3239.875 | | Etotal =20074.224 grad(E)=65.624 E(BOND)=2265.971 E(ANGL)=4250.437 | | E(DIHE)=0.000 E(IMPR)=4749.698 E(VDW )=203.015 E(CDIH)=1510.349 | | E(NOE )=6975.964 E(PLAN)=118.791 | ------------------------------------------------------------------------------- NBONDS: found 11325 intra-atom interactions NBONDS: found 11256 intra-atom interactions NBONDS: found 11220 intra-atom interactions NBONDS: found 11230 intra-atom interactions NBONDS: found 11235 intra-atom interactions NBONDS: found 11235 intra-atom interactions NBONDS: found 11241 intra-atom interactions NBONDS: found 11226 intra-atom interactions NBONDS: found 11173 intra-atom interactions NBONDS: found 11145 intra-atom interactions NBONDS: found 11139 intra-atom interactions NBONDS: found 11143 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=25810.731 E(kin)=6554.926 temperature=3248.241 | | Etotal =19255.805 grad(E)=67.033 E(BOND)=2465.525 E(ANGL)=4525.719 | | E(DIHE)=0.000 E(IMPR)=4242.872 E(VDW )=252.542 E(CDIH)=1339.097 | | E(NOE )=6333.103 E(PLAN)=96.947 | ------------------------------------------------------------------------------- NBONDS: found 11084 intra-atom interactions NBONDS: found 11038 intra-atom interactions NBONDS: found 11010 intra-atom interactions NBONDS: found 11015 intra-atom interactions NBONDS: found 11101 intra-atom interactions NBONDS: found 11118 intra-atom interactions NBONDS: found 11106 intra-atom interactions NBONDS: found 11108 intra-atom interactions NBONDS: found 11117 intra-atom interactions NBONDS: found 11104 intra-atom interactions NBONDS: found 11132 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=24712.430 E(kin)=6136.815 temperature=3041.049 | | Etotal =18575.615 grad(E)=67.381 E(BOND)=2273.596 E(ANGL)=4323.499 | | E(DIHE)=0.000 E(IMPR)=4274.954 E(VDW )=326.060 E(CDIH)=1096.462 | | E(NOE )=6164.061 E(PLAN)=116.983 | ------------------------------------------------------------------------------- NBONDS: found 11154 intra-atom interactions NBONDS: found 11165 intra-atom interactions NBONDS: found 11185 intra-atom interactions NBONDS: found 11185 intra-atom interactions NBONDS: found 11189 intra-atom interactions NBONDS: found 11225 intra-atom interactions NBONDS: found 11276 intra-atom interactions NBONDS: found 11271 intra-atom interactions NBONDS: found 11238 intra-atom interactions NBONDS: found 11234 intra-atom interactions NBONDS: found 11197 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=24460.723 E(kin)=6043.766 temperature=2994.940 | | Etotal =18416.957 grad(E)=66.633 E(BOND)=2414.839 E(ANGL)=4449.058 | | E(DIHE)=0.000 E(IMPR)=4429.224 E(VDW )=264.424 E(CDIH)=1292.948 | | E(NOE )=5472.818 E(PLAN)=93.645 | ------------------------------------------------------------------------------- NBONDS: found 11172 intra-atom interactions NBONDS: found 11193 intra-atom interactions NBONDS: found 11197 intra-atom interactions NBONDS: found 11191 intra-atom interactions NBONDS: found 11164 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.1 impr 0.1 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 11167 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=35782.351 E(kin)=6202.442 temperature=3073.570 | | Etotal =29579.909 grad(E)=125.690 E(BOND)=4472.974 E(ANGL)=8897.785 | | E(DIHE)=0.000 E(IMPR)=9022.609 E(VDW )=294.916 E(CDIH)=1328.033 | | E(NOE )=5462.246 E(PLAN)=101.347 | ------------------------------------------------------------------------------- NBONDS: found 11163 intra-atom interactions NBONDS: found 11159 intra-atom interactions NBONDS: found 11216 intra-atom interactions NBONDS: found 11267 intra-atom interactions NBONDS: found 11225 intra-atom interactions NBONDS: found 11218 intra-atom interactions NBONDS: found 11178 intra-atom interactions NBONDS: found 11196 intra-atom interactions NBONDS: found 11221 intra-atom interactions NBONDS: found 11219 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=31200.537 E(kin)=6416.704 temperature=3179.746 | | Etotal =24783.832 grad(E)=94.617 E(BOND)=2647.563 E(ANGL)=5638.903 | | E(DIHE)=0.000 E(IMPR)=7362.793 E(VDW )=353.909 E(CDIH)=1424.410 | | E(NOE )=7115.129 E(PLAN)=241.125 | ------------------------------------------------------------------------------- NBONDS: found 11212 intra-atom interactions NBONDS: found 11200 intra-atom interactions NBONDS: found 11206 intra-atom interactions NBONDS: found 11206 intra-atom interactions NBONDS: found 11212 intra-atom interactions NBONDS: found 11225 intra-atom interactions NBONDS: found 11206 intra-atom interactions NBONDS: found 11257 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=30160.784 E(kin)=6111.837 temperature=3028.672 | | Etotal =24048.947 grad(E)=90.969 E(BOND)=2612.637 E(ANGL)=5414.227 | | E(DIHE)=0.000 E(IMPR)=7237.807 E(VDW )=330.547 E(CDIH)=1541.488 | | E(NOE )=6763.810 E(PLAN)=148.433 | ------------------------------------------------------------------------------- NBONDS: found 11287 intra-atom interactions NBONDS: found 11336 intra-atom interactions NBONDS: found 11326 intra-atom interactions NBONDS: found 11300 intra-atom interactions NBONDS: found 11275 intra-atom interactions NBONDS: found 11247 intra-atom interactions NBONDS: found 11284 intra-atom interactions NBONDS: found 11316 intra-atom interactions NBONDS: found 11249 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=29983.146 E(kin)=6249.385 temperature=3096.832 | | Etotal =23733.761 grad(E)=87.449 E(BOND)=2579.916 E(ANGL)=5257.567 | | E(DIHE)=0.000 E(IMPR)=7042.491 E(VDW )=384.424 E(CDIH)=1284.304 | | E(NOE )=7011.629 E(PLAN)=173.430 | ------------------------------------------------------------------------------- NBONDS: found 11262 intra-atom interactions NBONDS: found 11273 intra-atom interactions NBONDS: found 11334 intra-atom interactions NBONDS: found 11347 intra-atom interactions NBONDS: found 11394 intra-atom interactions NBONDS: found 11417 intra-atom interactions NBONDS: found 11402 intra-atom interactions NBONDS: found 11463 intra-atom interactions NBONDS: found 11521 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=30033.686 E(kin)=5977.320 temperature=2962.013 | | Etotal =24056.366 grad(E)=89.935 E(BOND)=2304.262 E(ANGL)=5606.217 | | E(DIHE)=0.000 E(IMPR)=6924.363 E(VDW )=315.820 E(CDIH)=1267.737 | | E(NOE )=7445.200 E(PLAN)=192.767 | ------------------------------------------------------------------------------- NBONDS: found 11553 intra-atom interactions NBONDS: found 11557 intra-atom interactions NBONDS: found 11580 intra-atom interactions NBONDS: found 11604 intra-atom interactions NBONDS: found 11618 intra-atom interactions NBONDS: found 11651 intra-atom interactions NBONDS: found 11613 intra-atom interactions NBONDS: found 11595 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=29907.161 E(kin)=6203.707 temperature=3074.197 | | Etotal =23703.453 grad(E)=87.164 E(BOND)=2448.970 E(ANGL)=5128.764 | | E(DIHE)=0.000 E(IMPR)=6651.339 E(VDW )=319.684 E(CDIH)=1178.890 | | E(NOE )=7778.372 E(PLAN)=197.433 | ------------------------------------------------------------------------------- NBONDS: found 11598 intra-atom interactions NBONDS: found 11492 intra-atom interactions NBONDS: found 11474 intra-atom interactions NBONDS: found 11441 intra-atom interactions NBONDS: found 11402 intra-atom interactions NBONDS: found 11454 intra-atom interactions NBONDS: found 11480 intra-atom interactions NBONDS: found 11514 intra-atom interactions NBONDS: found 11523 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=30238.370 E(kin)=6215.499 temperature=3080.041 | | Etotal =24022.871 grad(E)=92.764 E(BOND)=2693.461 E(ANGL)=5190.814 | | E(DIHE)=0.000 E(IMPR)=7131.270 E(VDW )=240.233 E(CDIH)=1201.568 | | E(NOE )=7436.483 E(PLAN)=129.042 | ------------------------------------------------------------------------------- NBONDS: found 11509 intra-atom interactions NBONDS: found 11535 intra-atom interactions NBONDS: found 11553 intra-atom interactions NBONDS: found 11588 intra-atom interactions NBONDS: found 11516 intra-atom interactions NBONDS: found 11502 intra-atom interactions NBONDS: found 11535 intra-atom interactions NBONDS: found 11534 intra-atom interactions NBONDS: found 11545 intra-atom interactions NBONDS: found 11577 intra-atom interactions NBONDS: found 11600 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=30898.735 E(kin)=6617.719 temperature=3279.358 | | Etotal =24281.016 grad(E)=98.222 E(BOND)=2680.664 E(ANGL)=5486.188 | | E(DIHE)=0.000 E(IMPR)=6913.033 E(VDW )=333.239 E(CDIH)=1309.877 | | E(NOE )=7401.915 E(PLAN)=156.099 | ------------------------------------------------------------------------------- NBONDS: found 11622 intra-atom interactions NBONDS: found 11681 intra-atom interactions NBONDS: found 11734 intra-atom interactions NBONDS: found 11798 intra-atom interactions NBONDS: found 11812 intra-atom interactions NBONDS: found 11802 intra-atom interactions NBONDS: found 11823 intra-atom interactions NBONDS: found 11817 intra-atom interactions NBONDS: found 11809 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.2 impr 0.2 vdw 0.01 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds repel=0.9 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 11822 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=37706.753 E(kin)=6759.845 temperature=3349.787 | | Etotal =30946.908 grad(E)=114.188 E(BOND)=3030.993 E(ANGL)=5167.040 | | E(DIHE)=0.000 E(IMPR)=13949.276 E(VDW )=350.373 E(CDIH)=1328.590 | | E(NOE )=6974.528 E(PLAN)=146.107 | ------------------------------------------------------------------------------- NBONDS: found 11831 intra-atom interactions NBONDS: found 11858 intra-atom interactions NBONDS: found 11861 intra-atom interactions NBONDS: found 11880 intra-atom interactions NBONDS: found 11881 intra-atom interactions NBONDS: found 11898 intra-atom interactions NBONDS: found 11935 intra-atom interactions NBONDS: found 11996 intra-atom interactions NBONDS: found 12055 intra-atom interactions NBONDS: found 12117 intra-atom interactions NBONDS: found 12175 intra-atom interactions NBONDS: found 12256 intra-atom interactions NBONDS: found 12343 intra-atom interactions NBONDS: found 12411 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=33986.160 E(kin)=6866.106 temperature=3402.444 | | Etotal =27120.055 grad(E)=106.610 E(BOND)=2991.995 E(ANGL)=7153.082 | | E(DIHE)=0.000 E(IMPR)=6509.896 E(VDW )=429.335 E(CDIH)=1370.387 | | E(NOE )=8443.833 E(PLAN)=221.527 | ------------------------------------------------------------------------------- NBONDS: found 12489 intra-atom interactions NBONDS: found 12524 intra-atom interactions NBONDS: found 12552 intra-atom interactions NBONDS: found 12633 intra-atom interactions NBONDS: found 12658 intra-atom interactions NBONDS: found 12661 intra-atom interactions NBONDS: found 12669 intra-atom interactions NBONDS: found 12654 intra-atom interactions NBONDS: found 12688 intra-atom interactions NBONDS: found 12706 intra-atom interactions NBONDS: found 12719 intra-atom interactions NBONDS: found 12762 intra-atom interactions NBONDS: found 12800 intra-atom interactions NBONDS: found 12821 intra-atom interactions NBONDS: found 12897 intra-atom interactions NBONDS: found 12899 intra-atom interactions NBONDS: found 12925 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=32358.689 E(kin)=7410.909 temperature=3672.416 | | Etotal =24947.780 grad(E)=115.145 E(BOND)=3746.129 E(ANGL)=6429.751 | | E(DIHE)=0.000 E(IMPR)=4385.727 E(VDW )=463.502 E(CDIH)=1246.627 | | E(NOE )=8455.700 E(PLAN)=220.346 | ------------------------------------------------------------------------------- NBONDS: found 12947 intra-atom interactions NBONDS: found 13003 intra-atom interactions NBONDS: found 13038 intra-atom interactions NBONDS: found 13089 intra-atom interactions NBONDS: found 13111 intra-atom interactions NBONDS: found 13129 intra-atom interactions NBONDS: found 13149 intra-atom interactions NBONDS: found 13148 intra-atom interactions NBONDS: found 13164 intra-atom interactions NBONDS: found 13169 intra-atom interactions NBONDS: found 13147 intra-atom interactions NBONDS: found 13141 intra-atom interactions NBONDS: found 13108 intra-atom interactions NBONDS: found 13079 intra-atom interactions NBONDS: found 13095 intra-atom interactions NBONDS: found 13141 intra-atom interactions NBONDS: found 13164 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=29753.023 E(kin)=6523.231 temperature=3232.535 | | Etotal =23229.791 grad(E)=106.892 E(BOND)=3334.142 E(ANGL)=6433.524 | | E(DIHE)=0.000 E(IMPR)=3028.362 E(VDW )=481.546 E(CDIH)=1301.474 | | E(NOE )=8420.378 E(PLAN)=230.365 | ------------------------------------------------------------------------------- NBONDS: found 13165 intra-atom interactions NBONDS: found 13175 intra-atom interactions NBONDS: found 13240 intra-atom interactions NBONDS: found 13267 intra-atom interactions NBONDS: found 13299 intra-atom interactions NBONDS: found 13267 intra-atom interactions NBONDS: found 13282 intra-atom interactions NBONDS: found 13291 intra-atom interactions NBONDS: found 13276 intra-atom interactions NBONDS: found 13263 intra-atom interactions NBONDS: found 13288 intra-atom interactions NBONDS: found 13288 intra-atom interactions NBONDS: found 13314 intra-atom interactions NBONDS: found 13301 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=29051.170 E(kin)=6502.014 temperature=3222.021 | | Etotal =22549.155 grad(E)=117.671 E(BOND)=3224.546 E(ANGL)=6069.253 | | E(DIHE)=0.000 E(IMPR)=2853.864 E(VDW )=484.741 E(CDIH)=1344.970 | | E(NOE )=8305.564 E(PLAN)=266.218 | ------------------------------------------------------------------------------- NBONDS: found 13276 intra-atom interactions NBONDS: found 13334 intra-atom interactions NBONDS: found 13363 intra-atom interactions NBONDS: found 13382 intra-atom interactions NBONDS: found 13374 intra-atom interactions NBONDS: found 13397 intra-atom interactions NBONDS: found 13343 intra-atom interactions NBONDS: found 13402 intra-atom interactions NBONDS: found 13443 intra-atom interactions NBONDS: found 13410 intra-atom interactions NBONDS: found 13400 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=28149.707 E(kin)=6209.822 temperature=3077.227 | | Etotal =21939.886 grad(E)=100.902 E(BOND)=3046.076 E(ANGL)=5948.056 | | E(DIHE)=0.000 E(IMPR)=2750.556 E(VDW )=493.935 E(CDIH)=1321.851 | | E(NOE )=8176.668 E(PLAN)=202.744 | ------------------------------------------------------------------------------- NBONDS: found 13445 intra-atom interactions NBONDS: found 13432 intra-atom interactions NBONDS: found 13449 intra-atom interactions NBONDS: found 13395 intra-atom interactions NBONDS: found 13403 intra-atom interactions NBONDS: found 13394 intra-atom interactions NBONDS: found 13376 intra-atom interactions NBONDS: found 13372 intra-atom interactions NBONDS: found 13380 intra-atom interactions NBONDS: found 13392 intra-atom interactions NBONDS: found 13387 intra-atom interactions NBONDS: found 13381 intra-atom interactions NBONDS: found 13394 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=29079.549 E(kin)=6746.562 temperature=3343.205 | | Etotal =22332.987 grad(E)=102.654 E(BOND)=3610.847 E(ANGL)=6019.971 | | E(DIHE)=0.000 E(IMPR)=3309.469 E(VDW )=498.280 E(CDIH)=1079.223 | | E(NOE )=7575.018 E(PLAN)=240.178 | ------------------------------------------------------------------------------- NBONDS: found 13393 intra-atom interactions NBONDS: found 13432 intra-atom interactions NBONDS: found 13440 intra-atom interactions NBONDS: found 13452 intra-atom interactions NBONDS: found 13447 intra-atom interactions NBONDS: found 13460 intra-atom interactions NBONDS: found 13508 intra-atom interactions NBONDS: found 13543 intra-atom interactions NBONDS: found 13516 intra-atom interactions NBONDS: found 13499 intra-atom interactions NBONDS: found 13487 intra-atom interactions NBONDS: found 13540 intra-atom interactions NBONDS: found 13541 intra-atom interactions NBONDS: found 13532 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=28620.350 E(kin)=6448.254 temperature=3195.381 | | Etotal =22172.096 grad(E)=108.953 E(BOND)=3571.406 E(ANGL)=5758.293 | | E(DIHE)=0.000 E(IMPR)=2953.113 E(VDW )=495.668 E(CDIH)=1332.382 | | E(NOE )=7837.272 E(PLAN)=223.962 | ------------------------------------------------------------------------------- NBONDS: found 13524 intra-atom interactions NBONDS: found 13522 intra-atom interactions NBONDS: found 13505 intra-atom interactions NBONDS: found 13488 intra-atom interactions NBONDS: found 13494 intra-atom interactions NBONDS: found 13559 intra-atom interactions NBONDS: found 13556 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.4 dihe 0.4 impr 0.4 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds nbxmod=-3 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 12286 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=40720.041 E(kin)=6377.772 temperature=3160.454 | | Etotal =34342.269 grad(E)=209.806 E(BOND)=6330.897 E(ANGL)=12515.745 | | E(DIHE)=0.000 E(IMPR)=6383.145 E(VDW )=95.909 E(CDIH)=1026.353 | | E(NOE )=7797.447 E(PLAN)=192.774 | ------------------------------------------------------------------------------- NBONDS: found 12267 intra-atom interactions NBONDS: found 12240 intra-atom interactions NBONDS: found 12214 intra-atom interactions NBONDS: found 12263 intra-atom interactions NBONDS: found 12308 intra-atom interactions NBONDS: found 12348 intra-atom interactions NBONDS: found 12353 intra-atom interactions NBONDS: found 12385 intra-atom interactions NBONDS: found 12422 intra-atom interactions NBONDS: found 12461 intra-atom interactions NBONDS: found 12497 intra-atom interactions NBONDS: found 12557 intra-atom interactions NBONDS: found 12549 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=34603.970 E(kin)=6555.830 temperature=3248.689 | | Etotal =28048.140 grad(E)=145.399 E(BOND)=3410.217 E(ANGL)=7905.690 | | E(DIHE)=0.000 E(IMPR)=4121.418 E(VDW )=104.356 E(CDIH)=1535.068 | | E(NOE )=10551.593 E(PLAN)=419.798 | ------------------------------------------------------------------------------- NBONDS: found 12538 intra-atom interactions NBONDS: found 12560 intra-atom interactions NBONDS: found 12597 intra-atom interactions NBONDS: found 12670 intra-atom interactions NBONDS: found 12765 intra-atom interactions NBONDS: found 12808 intra-atom interactions NBONDS: found 12877 intra-atom interactions NBONDS: found 12881 intra-atom interactions NBONDS: found 12833 intra-atom interactions NBONDS: found 12859 intra-atom interactions NBONDS: found 12865 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=33401.435 E(kin)=5975.986 temperature=2961.352 | | Etotal =27425.449 grad(E)=139.539 E(BOND)=2998.678 E(ANGL)=7937.406 | | E(DIHE)=0.000 E(IMPR)=4371.256 E(VDW )=106.269 E(CDIH)=1277.172 | | E(NOE )=10358.250 E(PLAN)=376.419 | ------------------------------------------------------------------------------- NBONDS: found 12945 intra-atom interactions NBONDS: found 12951 intra-atom interactions NBONDS: found 12980 intra-atom interactions NBONDS: found 12983 intra-atom interactions NBONDS: found 12964 intra-atom interactions NBONDS: found 13029 intra-atom interactions NBONDS: found 13042 intra-atom interactions NBONDS: found 13061 intra-atom interactions NBONDS: found 13053 intra-atom interactions NBONDS: found 13062 intra-atom interactions NBONDS: found 13085 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=32934.252 E(kin)=6334.167 temperature=3138.846 | | Etotal =26600.085 grad(E)=132.121 E(BOND)=3189.157 E(ANGL)=7345.189 | | E(DIHE)=0.000 E(IMPR)=4027.764 E(VDW )=113.513 E(CDIH)=1319.170 | | E(NOE )=10257.077 E(PLAN)=348.216 | ------------------------------------------------------------------------------- NBONDS: found 13067 intra-atom interactions NBONDS: found 13128 intra-atom interactions NBONDS: found 13175 intra-atom interactions NBONDS: found 13222 intra-atom interactions NBONDS: found 13274 intra-atom interactions NBONDS: found 13312 intra-atom interactions NBONDS: found 13304 intra-atom interactions NBONDS: found 13316 intra-atom interactions NBONDS: found 13364 intra-atom interactions NBONDS: found 13402 intra-atom interactions NBONDS: found 13429 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=32651.789 E(kin)=6224.768 temperature=3084.634 | | Etotal =26427.021 grad(E)=124.302 E(BOND)=2669.007 E(ANGL)=7949.437 | | E(DIHE)=0.000 E(IMPR)=4045.285 E(VDW )=119.857 E(CDIH)=1258.512 | | E(NOE )=10051.994 E(PLAN)=332.930 | ------------------------------------------------------------------------------- NBONDS: found 13491 intra-atom interactions NBONDS: found 13552 intra-atom interactions NBONDS: found 13554 intra-atom interactions NBONDS: found 13557 intra-atom interactions NBONDS: found 13591 intra-atom interactions NBONDS: found 13625 intra-atom interactions NBONDS: found 13652 intra-atom interactions NBONDS: found 13628 intra-atom interactions NBONDS: found 13700 intra-atom interactions NBONDS: found 13699 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=33019.587 E(kin)=6611.726 temperature=3276.388 | | Etotal =26407.861 grad(E)=139.292 E(BOND)=3134.571 E(ANGL)=7487.970 | | E(DIHE)=0.000 E(IMPR)=4031.593 E(VDW )=122.093 E(CDIH)=1183.046 | | E(NOE )=10102.508 E(PLAN)=346.081 | ------------------------------------------------------------------------------- NBONDS: found 13742 intra-atom interactions NBONDS: found 13731 intra-atom interactions NBONDS: found 13761 intra-atom interactions NBONDS: found 13773 intra-atom interactions NBONDS: found 13802 intra-atom interactions NBONDS: found 13794 intra-atom interactions NBONDS: found 13850 intra-atom interactions NBONDS: found 13811 intra-atom interactions NBONDS: found 13916 intra-atom interactions NBONDS: found 13947 intra-atom interactions NBONDS: found 13996 intra-atom interactions NBONDS: found 14067 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=32001.880 E(kin)=5882.992 temperature=2915.270 | | Etotal =26118.888 grad(E)=136.227 E(BOND)=3087.365 E(ANGL)=7211.079 | | E(DIHE)=0.000 E(IMPR)=3789.886 E(VDW )=128.373 E(CDIH)=1257.211 | | E(NOE )=10281.744 E(PLAN)=363.229 | ------------------------------------------------------------------------------- NBONDS: found 14122 intra-atom interactions NBONDS: found 14180 intra-atom interactions NBONDS: found 14220 intra-atom interactions NBONDS: found 14351 intra-atom interactions NBONDS: found 14436 intra-atom interactions NBONDS: found 14453 intra-atom interactions NBONDS: found 14509 intra-atom interactions NBONDS: found 14555 intra-atom interactions NBONDS: found 14625 intra-atom interactions NBONDS: found 14656 intra-atom interactions NBONDS: found 14712 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=31556.480 E(kin)=6626.947 temperature=3283.930 | | Etotal =24929.533 grad(E)=125.572 E(BOND)=2652.786 E(ANGL)=6698.077 | | E(DIHE)=0.000 E(IMPR)=3881.739 E(VDW )=137.705 E(CDIH)=1182.695 | | E(NOE )=10001.738 E(PLAN)=374.793 | ------------------------------------------------------------------------------- NBONDS: found 14789 intra-atom interactions NBONDS: found 14808 intra-atom interactions NBONDS: found 14769 intra-atom interactions NBONDS: found 14797 intra-atom interactions NBONDS: found 14754 intra-atom interactions NBONDS: found 14724 intra-atom interactions NBONDS: found 14753 intra-atom interactions NBONDS: found 14761 intra-atom interactions NBONDS: found 14772 intra-atom interactions NBONDS: found 14798 intra-atom interactions NBONDS: found 14809 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=30985.589 E(kin)=6090.380 temperature=3018.039 | | Etotal =24895.210 grad(E)=128.706 E(BOND)=2993.928 E(ANGL)=6678.609 | | E(DIHE)=0.000 E(IMPR)=4057.161 E(VDW )=142.015 E(CDIH)=1103.984 | | E(NOE )=9599.577 E(PLAN)=319.937 | ------------------------------------------------------------------------------- NBONDS: found 14846 intra-atom interactions NBONDS: found 14879 intra-atom interactions NBONDS: found 14872 intra-atom interactions NBONDS: found 14890 intra-atom interactions NBONDS: found 14864 intra-atom interactions NBONDS: found 14811 intra-atom interactions NBONDS: found 14720 intra-atom interactions NBONDS: found 14719 intra-atom interactions NBONDS: found 14698 intra-atom interactions NBONDS: found 14697 intra-atom interactions NBONDS: found 14673 intra-atom interactions NBONDS: found 14679 intra-atom interactions NBONDS: found 14662 intra-atom interactions NBONDS: found 14607 intra-atom interactions NBONDS: found 14575 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=32298.170 E(kin)=6345.612 temperature=3144.517 | | Etotal =25952.559 grad(E)=154.202 E(BOND)=3249.522 E(ANGL)=6553.686 | | E(DIHE)=0.000 E(IMPR)=4088.183 E(VDW )=138.376 E(CDIH)=1051.740 | | E(NOE )=10492.217 E(PLAN)=378.836 | ------------------------------------------------------------------------------- NBONDS: found 14603 intra-atom interactions NBONDS: found 14522 intra-atom interactions NBONDS: found 14487 intra-atom interactions NBONDS: found 14413 intra-atom interactions NBONDS: found 14351 intra-atom interactions NBONDS: found 14264 intra-atom interactions NBONDS: found 14258 intra-atom interactions NBONDS: found 14221 intra-atom interactions NBONDS: found 14207 intra-atom interactions NBONDS: found 14248 intra-atom interactions NBONDS: found 14204 intra-atom interactions NBONDS: found 14208 intra-atom interactions NBONDS: found 14208 intra-atom interactions NBONDS: found 14131 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=30583.746 E(kin)=6134.598 temperature=3039.951 | | Etotal =24449.149 grad(E)=133.375 E(BOND)=2900.888 E(ANGL)=6284.981 | | E(DIHE)=0.000 E(IMPR)=3464.842 E(VDW )=134.105 E(CDIH)=964.268 | | E(NOE )=10443.173 E(PLAN)=256.893 | ------------------------------------------------------------------------------- NBONDS: found 14153 intra-atom interactions NBONDS: found 14189 intra-atom interactions NBONDS: found 14225 intra-atom interactions NBONDS: found 14208 intra-atom interactions NBONDS: found 14207 intra-atom interactions NBONDS: found 14197 intra-atom interactions NBONDS: found 14221 intra-atom interactions NBONDS: found 14263 intra-atom interactions NBONDS: found 14320 intra-atom interactions NBONDS: found 14348 intra-atom interactions NBONDS: found 14373 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=30148.406 E(kin)=6222.664 temperature=3083.591 | | Etotal =23925.742 grad(E)=123.760 E(BOND)=2391.822 E(ANGL)=6220.016 | | E(DIHE)=0.000 E(IMPR)=3293.966 E(VDW )=138.123 E(CDIH)=959.753 | | E(NOE )=10518.164 E(PLAN)=403.898 | ------------------------------------------------------------------------------- NBONDS: found 14414 intra-atom interactions NBONDS: found 14427 intra-atom interactions NBONDS: found 14457 intra-atom interactions NBONDS: found 14556 intra-atom interactions NBONDS: found 14601 intra-atom interactions NBONDS: found 14680 intra-atom interactions NBONDS: found 14701 intra-atom interactions NBONDS: found 14740 intra-atom interactions NBONDS: found 14882 intra-atom interactions NBONDS: found 14997 intra-atom interactions NBONDS: found 15076 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=29170.357 E(kin)=6196.634 temperature=3070.692 | | Etotal =22973.724 grad(E)=135.278 E(BOND)=2755.520 E(ANGL)=6686.872 | | E(DIHE)=0.000 E(IMPR)=2708.509 E(VDW )=146.417 E(CDIH)=1258.816 | | E(NOE )=9113.183 E(PLAN)=304.407 | ------------------------------------------------------------------------------- NBONDS: found 15112 intra-atom interactions NBONDS: found 15193 intra-atom interactions NBONDS: found 15312 intra-atom interactions NBONDS: found 15377 intra-atom interactions NBONDS: found 15491 intra-atom interactions NBONDS: found 15668 intra-atom interactions NBONDS: found 15874 intra-atom interactions NBONDS: found 16007 intra-atom interactions NBONDS: found 16117 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=29125.444 E(kin)=6098.266 temperature=3021.947 | | Etotal =23027.178 grad(E)=125.671 E(BOND)=2999.140 E(ANGL)=6969.370 | | E(DIHE)=0.000 E(IMPR)=2712.355 E(VDW )=161.799 E(CDIH)=1296.422 | | E(NOE )=8573.012 E(PLAN)=315.080 | ------------------------------------------------------------------------------- NBONDS: found 16257 intra-atom interactions NBONDS: found 16385 intra-atom interactions NBONDS: found 16495 intra-atom interactions NBONDS: found 16583 intra-atom interactions NBONDS: found 16748 intra-atom interactions NBONDS: found 16861 intra-atom interactions NBONDS: found 17028 intra-atom interactions NBONDS: found 17236 intra-atom interactions NBONDS: found 17370 intra-atom interactions NBONDS: found 17496 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=28734.204 E(kin)=6140.117 temperature=3042.686 | | Etotal =22594.087 grad(E)=127.455 E(BOND)=2772.485 E(ANGL)=6599.141 | | E(DIHE)=0.000 E(IMPR)=2946.852 E(VDW )=182.557 E(CDIH)=1329.681 | | E(NOE )=8474.200 E(PLAN)=289.171 | ------------------------------------------------------------------------------- NBONDS: found 17691 intra-atom interactions NBONDS: found 17766 intra-atom interactions NBONDS: found 17879 intra-atom interactions NBONDS: found 17965 intra-atom interactions NBONDS: found 17979 intra-atom interactions NBONDS: found 18086 intra-atom interactions NBONDS: found 18125 intra-atom interactions NBONDS: found 18173 intra-atom interactions NBONDS: found 18297 intra-atom interactions NBONDS: found 18441 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=28930.494 E(kin)=5957.883 temperature=2952.381 | | Etotal =22972.611 grad(E)=126.067 E(BOND)=2744.571 E(ANGL)=6261.646 | | E(DIHE)=0.000 E(IMPR)=3261.646 E(VDW )=200.918 E(CDIH)=1519.012 | | E(NOE )=8675.518 E(PLAN)=309.300 | ------------------------------------------------------------------------------- NBONDS: found 18573 intra-atom interactions NBONDS: found 18665 intra-atom interactions NBONDS: found 18787 intra-atom interactions NBONDS: found 18863 intra-atom interactions NBONDS: found 18948 intra-atom interactions NBONDS: found 19020 intra-atom interactions NBONDS: found 19063 intra-atom interactions NBONDS: found 19125 intra-atom interactions NBONDS: found 19221 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=29022.299 E(kin)=5816.383 temperature=2882.262 | | Etotal =23205.916 grad(E)=126.212 E(BOND)=2788.240 E(ANGL)=6752.431 | | E(DIHE)=0.000 E(IMPR)=2826.844 E(VDW )=218.256 E(CDIH)=1244.752 | | E(NOE )=9075.971 E(PLAN)=299.422 | ------------------------------------------------------------------------------- NBONDS: found 19240 intra-atom interactions NBONDS: found 19238 intra-atom interactions NBONDS: found 19256 intra-atom interactions NBONDS: found 19127 intra-atom interactions NBONDS: found 19047 intra-atom interactions NBONDS: found 19008 intra-atom interactions NBONDS: found 19012 intra-atom interactions NBONDS: found 19006 intra-atom interactions NBONDS: found 18991 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=29282.832 E(kin)=6078.818 temperature=3012.309 | | Etotal =23204.014 grad(E)=123.675 E(BOND)=2906.294 E(ANGL)=6449.605 | | E(DIHE)=0.000 E(IMPR)=3138.163 E(VDW )=211.764 E(CDIH)=1261.876 | | E(NOE )=8968.130 E(PLAN)=268.181 | ------------------------------------------------------------------------------- NBONDS: found 19036 intra-atom interactions NBONDS: found 19083 intra-atom interactions NBONDS: found 19057 intra-atom interactions NBONDS: found 19092 intra-atom interactions NBONDS: found 19100 intra-atom interactions NBONDS: found 19056 intra-atom interactions NBONDS: found 19051 intra-atom interactions NBONDS: found 19040 intra-atom interactions NBONDS: found 18989 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=29330.998 E(kin)=6312.223 temperature=3127.972 | | Etotal =23018.774 grad(E)=122.281 E(BOND)=2715.799 E(ANGL)=6471.744 | | E(DIHE)=0.000 E(IMPR)=2984.037 E(VDW )=214.590 E(CDIH)=1133.931 | | E(NOE )=9244.826 E(PLAN)=253.849 | ------------------------------------------------------------------------------- NBONDS: found 18922 intra-atom interactions NBONDS: found 18832 intra-atom interactions NBONDS: found 18795 intra-atom interactions NBONDS: found 18782 intra-atom interactions NBONDS: found 18723 intra-atom interactions NBONDS: found 18719 intra-atom interactions NBONDS: found 18654 intra-atom interactions NBONDS: found 18576 intra-atom interactions NBONDS: found 18621 intra-atom interactions NBONDS: found 18616 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=28838.526 E(kin)=6079.315 temperature=3012.556 | | Etotal =22759.211 grad(E)=123.509 E(BOND)=2746.277 E(ANGL)=6116.042 | | E(DIHE)=0.000 E(IMPR)=2908.933 E(VDW )=209.617 E(CDIH)=1014.785 | | E(NOE )=9412.677 E(PLAN)=350.880 | ------------------------------------------------------------------------------- NBONDS: found 18608 intra-atom interactions NBONDS: found 18616 intra-atom interactions NBONDS: found 18622 intra-atom interactions NBONDS: found 18645 intra-atom interactions NBONDS: found 18602 intra-atom interactions NBONDS: found 18524 intra-atom interactions NBONDS: found 18517 intra-atom interactions NBONDS: found 18374 intra-atom interactions NBONDS: found 18306 intra-atom interactions NBONDS: found 18220 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=28955.266 E(kin)=6238.451 temperature=3091.414 | | Etotal =22716.815 grad(E)=122.175 E(BOND)=2666.986 E(ANGL)=6034.416 | | E(DIHE)=0.000 E(IMPR)=3397.088 E(VDW )=201.885 E(CDIH)=1006.515 | | E(NOE )=9085.967 E(PLAN)=323.958 | ------------------------------------------------------------------------------- NBONDS: found 18154 intra-atom interactions NBONDS: found 18068 intra-atom interactions NBONDS: found 18048 intra-atom interactions NBONDS: found 18001 intra-atom interactions NBONDS: found 17950 intra-atom interactions NBONDS: found 17835 intra-atom interactions NBONDS: found 17819 intra-atom interactions NBONDS: found 17775 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=28954.890 E(kin)=5698.405 temperature=2823.799 | | Etotal =23256.486 grad(E)=130.187 E(BOND)=2833.197 E(ANGL)=6118.710 | | E(DIHE)=0.000 E(IMPR)=3152.179 E(VDW )=192.445 E(CDIH)=910.208 | | E(NOE )=9682.524 E(PLAN)=367.224 | ------------------------------------------------------------------------------- NBONDS: found 17728 intra-atom interactions NBONDS: found 17660 intra-atom interactions NBONDS: found 17520 intra-atom interactions NBONDS: found 17438 intra-atom interactions NBONDS: found 17282 intra-atom interactions NBONDS: found 17234 intra-atom interactions NBONDS: found 17201 intra-atom interactions NBONDS: found 17188 intra-atom interactions NBONDS: found 17183 intra-atom interactions NBONDS: found 17177 intra-atom interactions NBONDS: found 17182 intra-atom interactions NBONDS: found 17141 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=31093.716 E(kin)=6960.719 temperature=3449.329 | | Etotal =24132.997 grad(E)=148.442 E(BOND)=3255.013 E(ANGL)=6528.878 | | E(DIHE)=0.000 E(IMPR)=2990.963 E(VDW )=177.780 E(CDIH)=908.217 | | E(NOE )=9949.876 E(PLAN)=322.269 | ------------------------------------------------------------------------------- NBONDS: found 17125 intra-atom interactions NBONDS: found 17163 intra-atom interactions NBONDS: found 17169 intra-atom interactions NBONDS: found 17141 intra-atom interactions NBONDS: found 17157 intra-atom interactions NBONDS: found 17125 intra-atom interactions NBONDS: found 17143 intra-atom interactions NBONDS: found 17166 intra-atom interactions NBONDS: found 17221 intra-atom interactions NBONDS: found 17283 intra-atom interactions NBONDS: found 17283 intra-atom interactions NBONDS: found 17274 intra-atom interactions NBONDS: found 17254 intra-atom interactions NBONDS: found 17248 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=29061.928 E(kin)=6277.345 temperature=3110.688 | | Etotal =22784.583 grad(E)=133.541 E(BOND)=2784.221 E(ANGL)=6033.833 | | E(DIHE)=0.000 E(IMPR)=2353.345 E(VDW )=178.992 E(CDIH)=965.286 | | E(NOE )=10097.068 E(PLAN)=371.838 | ------------------------------------------------------------------------------- NBONDS: found 17236 intra-atom interactions NBONDS: found 17283 intra-atom interactions NBONDS: found 17361 intra-atom interactions NBONDS: found 17392 intra-atom interactions NBONDS: found 17416 intra-atom interactions NBONDS: found 17448 intra-atom interactions NBONDS: found 17499 intra-atom interactions NBONDS: found 17487 intra-atom interactions NBONDS: found 17552 intra-atom interactions NBONDS: found 17553 intra-atom interactions NBONDS: found 17584 intra-atom interactions NBONDS: found 17622 intra-atom interactions NBONDS: found 17630 intra-atom interactions NBONDS: found 17597 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=28354.678 E(kin)=5993.435 temperature=2969.999 | | Etotal =22361.243 grad(E)=130.508 E(BOND)=2908.310 E(ANGL)=5802.301 | | E(DIHE)=0.000 E(IMPR)=2337.681 E(VDW )=186.959 E(CDIH)=1092.551 | | E(NOE )=9689.886 E(PLAN)=343.554 | ------------------------------------------------------------------------------- NBONDS: found 17570 intra-atom interactions NBONDS: found 17525 intra-atom interactions NBONDS: found 17506 intra-atom interactions NBONDS: found 17489 intra-atom interactions NBONDS: found 17398 intra-atom interactions NBONDS: found 17329 intra-atom interactions NBONDS: found 17236 intra-atom interactions NBONDS: found 17135 intra-atom interactions NBONDS: found 17148 intra-atom interactions NBONDS: found 17156 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=28226.327 E(kin)=6193.840 temperature=3069.308 | | Etotal =22032.487 grad(E)=127.520 E(BOND)=2909.076 E(ANGL)=5972.840 | | E(DIHE)=0.000 E(IMPR)=2149.225 E(VDW )=176.521 E(CDIH)=890.334 | | E(NOE )=9600.665 E(PLAN)=333.827 | ------------------------------------------------------------------------------- NBONDS: found 17110 intra-atom interactions NBONDS: found 17129 intra-atom interactions NBONDS: found 17169 intra-atom interactions NBONDS: found 17220 intra-atom interactions NBONDS: found 17206 intra-atom interactions NBONDS: found 17202 intra-atom interactions NBONDS: found 17233 intra-atom interactions NBONDS: found 17272 intra-atom interactions NBONDS: found 17356 intra-atom interactions NBONDS: found 17465 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=28023.999 E(kin)=5842.316 temperature=2895.113 | | Etotal =22181.683 grad(E)=137.165 E(BOND)=2776.424 E(ANGL)=6451.371 | | E(DIHE)=0.000 E(IMPR)=1987.530 E(VDW )=185.267 E(CDIH)=971.797 | | E(NOE )=9447.403 E(PLAN)=361.890 | ------------------------------------------------------------------------------- NBONDS: found 17547 intra-atom interactions NBONDS: found 17672 intra-atom interactions NBONDS: found 17797 intra-atom interactions NBONDS: found 17884 intra-atom interactions NBONDS: found 17959 intra-atom interactions NBONDS: found 18055 intra-atom interactions NBONDS: found 17999 intra-atom interactions NBONDS: found 17967 intra-atom interactions NBONDS: found 17954 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=27935.958 E(kin)=6134.617 temperature=3039.960 | | Etotal =21801.341 grad(E)=129.086 E(BOND)=3043.313 E(ANGL)=5804.162 | | E(DIHE)=0.000 E(IMPR)=2085.760 E(VDW )=195.100 E(CDIH)=1085.437 | | E(NOE )=9299.150 E(PLAN)=288.418 | ------------------------------------------------------------------------------- NBONDS: found 17984 intra-atom interactions NBONDS: found 17950 intra-atom interactions NBONDS: found 18051 intra-atom interactions NBONDS: found 18056 intra-atom interactions NBONDS: found 18013 intra-atom interactions NBONDS: found 17985 intra-atom interactions NBONDS: found 18033 intra-atom interactions NBONDS: found 18052 intra-atom interactions NBONDS: found 18090 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=27804.676 E(kin)=6131.331 temperature=3038.332 | | Etotal =21673.345 grad(E)=125.091 E(BOND)=2856.106 E(ANGL)=5767.727 | | E(DIHE)=0.000 E(IMPR)=2102.768 E(VDW )=193.628 E(CDIH)=1095.686 | | E(NOE )=9307.944 E(PLAN)=349.486 | ------------------------------------------------------------------------------- NBONDS: found 18130 intra-atom interactions NBONDS: found 18133 intra-atom interactions NBONDS: found 18089 intra-atom interactions NBONDS: found 18162 intra-atom interactions NBONDS: found 18197 intra-atom interactions NBONDS: found 18257 intra-atom interactions NBONDS: found 18439 intra-atom interactions NBONDS: found 18515 intra-atom interactions NBONDS: found 18649 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=28012.235 E(kin)=6258.136 temperature=3101.169 | | Etotal =21754.099 grad(E)=122.179 E(BOND)=2582.564 E(ANGL)=5496.981 | | E(DIHE)=0.000 E(IMPR)=2061.955 E(VDW )=210.148 E(CDIH)=1112.622 | | E(NOE )=10037.114 E(PLAN)=252.715 | ------------------------------------------------------------------------------- NBONDS: found 18748 intra-atom interactions NBONDS: found 18780 intra-atom interactions NBONDS: found 18839 intra-atom interactions NBONDS: found 18884 intra-atom interactions NBONDS: found 18897 intra-atom interactions NBONDS: found 18884 intra-atom interactions NBONDS: found 18860 intra-atom interactions NBONDS: found 18864 intra-atom interactions NBONDS: found 18883 intra-atom interactions NBONDS: found 18908 intra-atom interactions NBONDS: found 18955 intra-atom interactions NBONDS: found 18953 intra-atom interactions NBONDS: found 18942 intra-atom interactions NBONDS: found 18961 intra-atom interactions NBONDS: found 18962 intra-atom interactions NBONDS: found 18950 intra-atom interactions NBONDS: found 18899 intra-atom interactions NBONDS: found 18898 intra-atom interactions NBONDS: found 18893 intra-atom interactions NBONDS: found 18878 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=33456.399 E(kin)=8267.500 temperature=4096.893 | | Etotal =25188.899 grad(E)=164.886 E(BOND)=4140.305 E(ANGL)=6303.737 | | E(DIHE)=0.000 E(IMPR)=2980.099 E(VDW )=211.711 E(CDIH)=1043.463 | | E(NOE )=10280.330 E(PLAN)=229.255 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 1 dihe 1 impr 1 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 18867 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=53592.610 E(kin)=8267.500 temperature=4096.893 | | Etotal =45325.111 grad(E)=408.716 E(BOND)=10350.762 E(ANGL)=15759.343 | | E(DIHE)=0.000 E(IMPR)=7450.246 E(VDW )=211.711 E(CDIH)=1043.463 | | E(NOE )=10280.330 E(PLAN)=229.255 | ------------------------------------------------------------------------------- NBONDS: found 18867 intra-atom interactions NBONDS: found 18845 intra-atom interactions NBONDS: found 18829 intra-atom interactions NBONDS: found 18805 intra-atom interactions NBONDS: found 18814 intra-atom interactions NBONDS: found 18829 intra-atom interactions NBONDS: found 18864 intra-atom interactions NBONDS: found 18826 intra-atom interactions NBONDS: found 18841 intra-atom interactions NBONDS: found 18778 intra-atom interactions NBONDS: found 18802 intra-atom interactions NBONDS: found 18822 intra-atom interactions NBONDS: found 18802 intra-atom interactions NBONDS: found 18805 intra-atom interactions NBONDS: found 18785 intra-atom interactions NBONDS: found 18800 intra-atom interactions NBONDS: found 18789 intra-atom interactions NBONDS: found 18768 intra-atom interactions NBONDS: found 18733 intra-atom interactions NBONDS: found 18735 intra-atom interactions NBONDS: found 18742 intra-atom interactions NBONDS: found 18723 intra-atom interactions NBONDS: found 18727 intra-atom interactions NBONDS: found 18693 intra-atom interactions NBONDS: found 18672 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=37527.366 E(kin)=7848.992 temperature=3889.505 | | Etotal =29678.374 grad(E)=292.618 E(BOND)=3203.161 E(ANGL)=8540.009 | | E(DIHE)=0.000 E(IMPR)=2577.888 E(VDW )=211.630 E(CDIH)=1090.786 | | E(NOE )=13705.173 E(PLAN)=349.728 | ------------------------------------------------------------------------------- NBONDS: found 18647 intra-atom interactions NBONDS: found 18710 intra-atom interactions NBONDS: found 18720 intra-atom interactions NBONDS: found 18793 intra-atom interactions NBONDS: found 18798 intra-atom interactions NBONDS: found 18761 intra-atom interactions NBONDS: found 18738 intra-atom interactions NBONDS: found 18724 intra-atom interactions NBONDS: found 18693 intra-atom interactions NBONDS: found 18648 intra-atom interactions NBONDS: found 18607 intra-atom interactions NBONDS: found 18556 intra-atom interactions NBONDS: found 18530 intra-atom interactions NBONDS: found 18528 intra-atom interactions NBONDS: found 18517 intra-atom interactions NBONDS: found 18522 intra-atom interactions NBONDS: found 18544 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=34517.795 E(kin)=6041.962 temperature=2994.046 | | Etotal =28475.833 grad(E)=231.975 E(BOND)=3227.796 E(ANGL)=7187.893 | | E(DIHE)=0.000 E(IMPR)=2169.762 E(VDW )=200.464 E(CDIH)=980.084 | | E(NOE )=14275.310 E(PLAN)=434.525 | ------------------------------------------------------------------------------- NBONDS: found 18539 intra-atom interactions NBONDS: found 18515 intra-atom interactions NBONDS: found 18497 intra-atom interactions NBONDS: found 18481 intra-atom interactions NBONDS: found 18449 intra-atom interactions NBONDS: found 18445 intra-atom interactions NBONDS: found 18417 intra-atom interactions NBONDS: found 18393 intra-atom interactions NBONDS: found 18319 intra-atom interactions NBONDS: found 18318 intra-atom interactions NBONDS: found 18272 intra-atom interactions NBONDS: found 18277 intra-atom interactions NBONDS: found 18224 intra-atom interactions NBONDS: found 18240 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=32410.256 E(kin)=6207.055 temperature=3075.857 | | Etotal =26203.201 grad(E)=198.999 E(BOND)=2888.379 E(ANGL)=6681.996 | | E(DIHE)=0.000 E(IMPR)=2011.408 E(VDW )=197.689 E(CDIH)=960.665 | | E(NOE )=13089.462 E(PLAN)=373.601 | ------------------------------------------------------------------------------- NBONDS: found 18245 intra-atom interactions NBONDS: found 18281 intra-atom interactions NBONDS: found 18236 intra-atom interactions NBONDS: found 18189 intra-atom interactions NBONDS: found 18159 intra-atom interactions NBONDS: found 18124 intra-atom interactions NBONDS: found 18109 intra-atom interactions NBONDS: found 18013 intra-atom interactions NBONDS: found 18012 intra-atom interactions NBONDS: found 17965 intra-atom interactions NBONDS: found 17863 intra-atom interactions NBONDS: found 17794 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=32031.624 E(kin)=5998.822 temperature=2972.668 | | Etotal =26032.802 grad(E)=199.938 E(BOND)=2918.026 E(ANGL)=6273.900 | | E(DIHE)=0.000 E(IMPR)=2032.723 E(VDW )=194.671 E(CDIH)=936.887 | | E(NOE )=13326.581 E(PLAN)=350.015 | ------------------------------------------------------------------------------- NBONDS: found 17742 intra-atom interactions NBONDS: found 17724 intra-atom interactions NBONDS: found 17678 intra-atom interactions NBONDS: found 17662 intra-atom interactions NBONDS: found 17613 intra-atom interactions NBONDS: found 17599 intra-atom interactions NBONDS: found 17593 intra-atom interactions NBONDS: found 17523 intra-atom interactions NBONDS: found 17518 intra-atom interactions NBONDS: found 17543 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=31685.904 E(kin)=6677.807 temperature=3309.134 | | Etotal =25008.097 grad(E)=176.538 E(BOND)=2165.764 E(ANGL)=6130.080 | | E(DIHE)=0.000 E(IMPR)=1873.050 E(VDW )=181.507 E(CDIH)=957.836 | | E(NOE )=13296.011 E(PLAN)=403.849 | ------------------------------------------------------------------------------- NBONDS: found 17523 intra-atom interactions NBONDS: found 17478 intra-atom interactions NBONDS: found 17487 intra-atom interactions NBONDS: found 17426 intra-atom interactions NBONDS: found 17325 intra-atom interactions NBONDS: found 17328 intra-atom interactions NBONDS: found 17330 intra-atom interactions NBONDS: found 17331 intra-atom interactions NBONDS: found 17334 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=31362.709 E(kin)=6429.185 temperature=3185.931 | | Etotal =24933.523 grad(E)=175.839 E(BOND)=2458.536 E(ANGL)=6380.232 | | E(DIHE)=0.000 E(IMPR)=1670.159 E(VDW )=176.349 E(CDIH)=1068.249 | | E(NOE )=12753.283 E(PLAN)=426.716 | ------------------------------------------------------------------------------- NBONDS: found 17372 intra-atom interactions NBONDS: found 17440 intra-atom interactions NBONDS: found 17615 intra-atom interactions NBONDS: found 17657 intra-atom interactions NBONDS: found 17636 intra-atom interactions NBONDS: found 17654 intra-atom interactions NBONDS: found 17751 intra-atom interactions NBONDS: found 17852 intra-atom interactions NBONDS: found 18009 intra-atom interactions NBONDS: found 18093 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=30996.341 E(kin)=6225.516 temperature=3085.004 | | Etotal =24770.825 grad(E)=180.932 E(BOND)=2236.178 E(ANGL)=6610.648 | | E(DIHE)=0.000 E(IMPR)=2089.604 E(VDW )=188.702 E(CDIH)=1243.025 | | E(NOE )=11991.990 E(PLAN)=410.677 | ------------------------------------------------------------------------------- NBONDS: found 18127 intra-atom interactions NBONDS: found 18152 intra-atom interactions NBONDS: found 18166 intra-atom interactions NBONDS: found 18149 intra-atom interactions NBONDS: found 18190 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> if ($image=1) then NEXTCD: condition evaluated as true X-PLOR> vector do (store7=x) (all) ! Store first image in stores. SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store8=y) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store9=z) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store4=vx) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store5=vy) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store6=vz) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> end if X-PLOR> X-PLOR>end loop imag X-PLOR>for $image in (1 -1) loop imag FOR LOOP: symbol IMAGE set to -1.00000 (real) X-PLOR> X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates COOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" COOR>REMARK DATE:16-Aug-96 19:07:57 created by user: COOR>ATOM 1 P GUA 1 13.289 4.494 7.455 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 12.553 1.776 9.957 1.00 0.00 A X-PLOR> X-PLOR> ! END in PDB file X-PLOR> vector do (x=x * $image) (known) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector identity (store1) (not known) ! Set store1 to unknowns. SELRPN: 0 atoms have been selected out of 677 X-PLOR> X-PLOR> ! Create local ideal geometry by template fitting; X-PLOR> ! this also takes care of unknown atoms. X-PLOR> X-PLOR> coordinates copy end ! Store current coordinates in comparison set. COOR: selected main coordinates copied to comp X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates COOR>REMARK 5 FILENAME="/sgi/people/dcs/ws/xplor/italy2.4x/template.pdb" COOR>REMARK 5 DATE:27-Apr-96 13:42:54 created by user: COOR>ATOM 1 P GUA A 1 -7.862 1.642 2.093 1.00 0.00 A COOR>ATOM 2 O1P GUA A 1 -9.267 1.385 1.685 1.00 0.00 A X-PLOR> X-PLOR> ! END in PDB file X-PLOR> X-PLOR> set echo=off message=off end R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7281 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8024 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9720 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.7703 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8062 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0617 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0593 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9690 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1665 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9446 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2798 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0897 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2749 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.5391 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4874 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0986 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.6242 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9496 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4766 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0195 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6205 X-PLOR> X-PLOR> coordinates swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> X-PLOR> ! Minimization of bonds, VDWs, and NOEs. X-PLOR> X-PLOR> flags exclude * include bond vdw noe cdih plan end X-PLOR> constraints interaction (all) (all) weights * 1 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds nbxmod=-2 repel=0.5 end end X-PLOR> restraints dihedral scale=20 end X-PLOR> minimize powell drop=10 nstep=300 nprint=10 end POWELL: number of degrees of freedom= 2031 CODBON: bond type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 15495 intra-atom interactions NBONDS: found 15553 intra-atom interactions NBONDS: found 15584 intra-atom interactions NBONDS: found 15649 intra-atom interactions NBONDS: found 15729 intra-atom interactions NBONDS: found 15771 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =109259.208 grad(E)=346.628 E(BOND)=15840.509 E(VDW )=12577.698 | | E(CDIH)=4269.599 E(NOE )=75978.966 E(PLAN)=592.436 | ------------------------------------------------------------------------------- NBONDS: found 15816 intra-atom interactions NBONDS: found 15801 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =60500.587 grad(E)=165.372 E(BOND)=4433.388 E(VDW )=9325.032 | | E(CDIH)=3076.687 E(NOE )=43225.124 E(PLAN)=440.356 | ------------------------------------------------------------------------------- NBONDS: found 15822 intra-atom interactions NBONDS: found 15762 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =40472.906 grad(E)=120.318 E(BOND)=2231.025 E(VDW )=6398.474 | | E(CDIH)=2480.379 E(NOE )=29046.288 E(PLAN)=316.741 | ------------------------------------------------------------------------------- NBONDS: found 15650 intra-atom interactions NBONDS: found 15495 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =31937.297 grad(E)=107.877 E(BOND)=1933.187 E(VDW )=4041.774 | | E(CDIH)=2420.795 E(NOE )=23210.510 E(PLAN)=331.031 | ------------------------------------------------------------------------------- NBONDS: found 15392 intra-atom interactions NBONDS: found 15241 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =25773.838 grad(E)=64.324 E(BOND)=952.738 E(VDW )=3226.995 | | E(CDIH)=2209.092 E(NOE )=19034.436 E(PLAN)=350.578 | ------------------------------------------------------------------------------- NBONDS: found 15098 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =22645.161 grad(E)=52.856 E(BOND)=747.116 E(VDW )=2797.590 | | E(CDIH)=2091.723 E(NOE )=16673.151 E(PLAN)=335.581 | ------------------------------------------------------------------------------- NBONDS: found 14996 intra-atom interactions NBONDS: found 14844 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =20148.470 grad(E)=63.840 E(BOND)=663.606 E(VDW )=2174.959 | | E(CDIH)=1950.824 E(NOE )=15035.587 E(PLAN)=323.494 | ------------------------------------------------------------------------------- NBONDS: found 14792 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0002 ----------------------- | Etotal =18002.388 grad(E)=47.227 E(BOND)=499.074 E(VDW )=1831.035 | | E(CDIH)=1667.130 E(NOE )=13696.618 E(PLAN)=308.532 | ------------------------------------------------------------------------------- NBONDS: found 14633 intra-atom interactions NBONDS: found 14732 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =16830.428 grad(E)=28.899 E(BOND)=348.046 E(VDW )=1606.330 | | E(CDIH)=1633.612 E(NOE )=12956.118 E(PLAN)=286.321 | ------------------------------------------------------------------------------- NBONDS: found 14620 intra-atom interactions NBONDS: found 14701 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =15986.816 grad(E)=42.681 E(BOND)=583.763 E(VDW )=1385.099 | | E(CDIH)=1567.501 E(NOE )=12179.663 E(PLAN)=270.790 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =15686.600 grad(E)=47.018 E(BOND)=396.724 E(VDW )=1330.038 | | E(CDIH)=1701.540 E(NOE )=11997.761 E(PLAN)=260.537 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =15509.626 grad(E)=26.171 E(BOND)=396.720 E(VDW )=1330.056 | | E(CDIH)=1524.487 E(NOE )=11997.821 E(PLAN)=260.542 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =15509.626 grad(E)=26.171 E(BOND)=396.720 E(VDW )=1330.056 | | E(CDIH)=1524.487 E(NOE )=11997.820 E(PLAN)=260.542 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! Include angles. X-PLOR> X-PLOR> flags include angl end X-PLOR> minimize powell drop=10 nstep=300 nprint=10 end POWELL: number of degrees of freedom= 2031 CODANG: angle type-based parameters retrieved NBONDS: found 14610 intra-atom interactions NBONDS: found 14577 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =98906.492 grad(E)=359.396 E(BOND)=12735.980 E(ANGL)=62214.795 | | E(VDW )=3245.774 E(CDIH)=3104.159 E(NOE )=17153.792 E(PLAN)=451.993 | ------------------------------------------------------------------------------- NBONDS: found 14511 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =66073.049 grad(E)=163.295 E(BOND)=4428.994 E(ANGL)=33305.735 | | E(VDW )=3696.071 E(CDIH)=3298.778 E(NOE )=20868.312 E(PLAN)=475.158 | ------------------------------------------------------------------------------- NBONDS: found 14475 intra-atom interactions NBONDS: found 14387 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =56924.012 grad(E)=90.092 E(BOND)=2829.681 E(ANGL)=23909.964 | | E(VDW )=3797.749 E(CDIH)=3360.326 E(NOE )=22571.225 E(PLAN)=455.067 | ------------------------------------------------------------------------------- NBONDS: found 14294 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =51559.934 grad(E)=95.826 E(BOND)=2846.662 E(ANGL)=20538.341 | | E(VDW )=3422.571 E(CDIH)=3390.018 E(NOE )=20959.530 E(PLAN)=402.812 | ------------------------------------------------------------------------------- NBONDS: found 14176 intra-atom interactions NBONDS: found 14071 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =46855.657 grad(E)=88.458 E(BOND)=2413.638 E(ANGL)=17135.276 | | E(VDW )=3107.805 E(CDIH)=3496.404 E(NOE )=20321.058 E(PLAN)=381.476 | ------------------------------------------------------------------------------- NBONDS: found 13904 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =43008.261 grad(E)=68.517 E(BOND)=2117.954 E(ANGL)=15037.819 | | E(VDW )=2805.129 E(CDIH)=3451.103 E(NOE )=19226.333 E(PLAN)=369.922 | ------------------------------------------------------------------------------- NBONDS: found 13813 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =40402.069 grad(E)=63.143 E(BOND)=2113.579 E(ANGL)=13665.319 | | E(VDW )=2639.006 E(CDIH)=3492.382 E(NOE )=18120.365 E(PLAN)=371.419 | ------------------------------------------------------------------------------- NBONDS: found 13695 intra-atom interactions NBONDS: found 13499 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =37596.897 grad(E)=64.527 E(BOND)=1792.517 E(ANGL)=12050.896 | | E(VDW )=2582.283 E(CDIH)=3412.638 E(NOE )=17376.035 E(PLAN)=382.527 | ------------------------------------------------------------------------------- NBONDS: found 13377 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =35454.518 grad(E)=53.537 E(BOND)=1625.367 E(ANGL)=10887.969 | | E(VDW )=2442.272 E(CDIH)=3399.706 E(NOE )=16691.748 E(PLAN)=407.455 | ------------------------------------------------------------------------------- NBONDS: found 13274 intra-atom interactions NBONDS: found 13174 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =33143.389 grad(E)=70.836 E(BOND)=1528.085 E(ANGL)=10020.363 | | E(VDW )=2243.543 E(CDIH)=3369.526 E(NOE )=15566.047 E(PLAN)=415.825 | ------------------------------------------------------------------------------- NBONDS: found 13115 intra-atom interactions NBONDS: found 13054 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =30981.077 grad(E)=57.800 E(BOND)=1291.923 E(ANGL)=9425.264 | | E(VDW )=2160.302 E(CDIH)=3237.164 E(NOE )=14420.452 E(PLAN)=445.973 | ------------------------------------------------------------------------------- NBONDS: found 12969 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =28969.732 grad(E)=57.888 E(BOND)=1189.947 E(ANGL)=8889.454 | | E(VDW )=1872.372 E(CDIH)=3054.763 E(NOE )=13504.838 E(PLAN)=458.358 | ------------------------------------------------------------------------------- NBONDS: found 12869 intra-atom interactions NBONDS: found 12790 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =27174.255 grad(E)=48.064 E(BOND)=1079.133 E(ANGL)=8210.655 | | E(VDW )=1846.126 E(CDIH)=2956.308 E(NOE )=12660.625 E(PLAN)=421.408 | ------------------------------------------------------------------------------- NBONDS: found 12679 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =25660.739 grad(E)=47.088 E(BOND)=1013.702 E(ANGL)=7922.556 | | E(VDW )=1801.383 E(CDIH)=2863.258 E(NOE )=11668.449 E(PLAN)=391.391 | ------------------------------------------------------------------------------- NBONDS: found 12557 intra-atom interactions NBONDS: found 12452 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =24569.834 grad(E)=45.652 E(BOND)=894.207 E(ANGL)=7712.159 | | E(VDW )=1796.014 E(CDIH)=2799.212 E(NOE )=11010.530 E(PLAN)=357.712 | ------------------------------------------------------------------------------- NBONDS: found 12285 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =23685.873 grad(E)=56.445 E(BOND)=977.028 E(ANGL)=7587.803 | | E(VDW )=1723.580 E(CDIH)=2782.507 E(NOE )=10299.337 E(PLAN)=315.618 | ------------------------------------------------------------------------------- NBONDS: found 12180 intra-atom interactions NBONDS: found 12121 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =22244.028 grad(E)=50.305 E(BOND)=928.684 E(ANGL)=7298.406 | | E(VDW )=1491.361 E(CDIH)=2639.912 E(NOE )=9589.326 E(PLAN)=296.338 | ------------------------------------------------------------------------------- NBONDS: found 11994 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =20897.879 grad(E)=43.532 E(BOND)=831.072 E(ANGL)=6800.554 | | E(VDW )=1292.275 E(CDIH)=2429.130 E(NOE )=9264.353 E(PLAN)=280.495 | ------------------------------------------------------------------------------- NBONDS: found 11932 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =20064.791 grad(E)=35.365 E(BOND)=793.726 E(ANGL)=6511.379 | | E(VDW )=1208.799 E(CDIH)=2357.844 E(NOE )=8937.851 E(PLAN)=255.192 | ------------------------------------------------------------------------------- NBONDS: found 11834 intra-atom interactions NBONDS: found 11795 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =19362.590 grad(E)=39.627 E(BOND)=789.288 E(ANGL)=6298.491 | | E(VDW )=1167.867 E(CDIH)=2360.341 E(NOE )=8534.112 E(PLAN)=212.491 | ------------------------------------------------------------------------------- NBONDS: found 11751 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0000 ----------------------- | Etotal =18576.473 grad(E)=38.236 E(BOND)=757.674 E(ANGL)=6072.930 | | E(VDW )=1080.103 E(CDIH)=2408.463 E(NOE )=8091.324 E(PLAN)=165.981 | ------------------------------------------------------------------------------- NBONDS: found 11681 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0000 ----------------------- | Etotal =17935.082 grad(E)=33.306 E(BOND)=723.586 E(ANGL)=5980.191 | | E(VDW )=961.687 E(CDIH)=2396.238 E(NOE )=7735.684 E(PLAN)=137.696 | ------------------------------------------------------------------------------- --------------- cycle= 230 ------ stepsize= 0.0000 ----------------------- | Etotal =17362.872 grad(E)=32.705 E(BOND)=680.308 E(ANGL)=5798.130 | | E(VDW )=939.883 E(CDIH)=2369.363 E(NOE )=7454.750 E(PLAN)=120.438 | ------------------------------------------------------------------------------- NBONDS: found 11630 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0000 ----------------------- | Etotal =16928.655 grad(E)=26.169 E(BOND)=682.179 E(ANGL)=5637.891 | | E(VDW )=933.560 E(CDIH)=2375.120 E(NOE )=7197.524 E(PLAN)=102.380 | ------------------------------------------------------------------------------- NBONDS: found 11521 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0000 ----------------------- | Etotal =16622.507 grad(E)=24.529 E(BOND)=637.805 E(ANGL)=5563.570 | | E(VDW )=965.536 E(CDIH)=2385.761 E(NOE )=6979.789 E(PLAN)=90.047 | ------------------------------------------------------------------------------- NBONDS: found 11441 intra-atom interactions --------------- cycle= 260 ------ stepsize= 0.0000 ----------------------- | Etotal =16310.944 grad(E)=23.014 E(BOND)=606.848 E(ANGL)=5472.905 | | E(VDW )=979.539 E(CDIH)=2410.490 E(NOE )=6752.232 E(PLAN)=88.930 | ------------------------------------------------------------------------------- NBONDS: found 11363 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0000 ----------------------- | Etotal =16066.880 grad(E)=18.978 E(BOND)=584.863 E(ANGL)=5441.462 | | E(VDW )=970.514 E(CDIH)=2437.148 E(NOE )=6542.128 E(PLAN)=90.765 | ------------------------------------------------------------------------------- NBONDS: found 11264 intra-atom interactions --------------- cycle= 280 ------ stepsize= 0.0000 ----------------------- | Etotal =15852.006 grad(E)=22.238 E(BOND)=581.712 E(ANGL)=5416.183 | | E(VDW )=933.261 E(CDIH)=2433.201 E(NOE )=6397.219 E(PLAN)=90.430 | ------------------------------------------------------------------------------- --------------- cycle= 290 ------ stepsize= 0.0000 ----------------------- | Etotal =15564.889 grad(E)=23.163 E(BOND)=567.505 E(ANGL)=5295.972 | | E(VDW )=884.005 E(CDIH)=2435.354 E(NOE )=6291.279 E(PLAN)=90.775 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0000 ----------------------- | Etotal =15342.166 grad(E)=18.454 E(BOND)=542.417 E(ANGL)=5272.079 | | E(VDW )=829.867 E(CDIH)=2432.912 E(NOE )=6172.590 E(PLAN)=92.300 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! Dynamics, slowly introducing dihedral and improper angles X-PLOR> X-PLOR> flags include dihe impr end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps/8)) ! Dynamics runs 1, 2, 3 and 5 EVALUATE: symbol $NSTEP1 set to 750.000 (real) X-PLOR> evaluate ($nstep2=int($high_steps/2)) ! Dynamics run 4 EVALUATE: symbol $NSTEP2 set to 3000.00 (real) X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.1 dihe 0.05 impr 0.05 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=maxwell firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: velocities assigned at 3000.0000 K, SEED= 595325370. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : -0.21767 -0.01592 0.29247 ang. mom. [amu A/ps] : 158179.95594 151525.25932 102326.28974 kin. ener. [Kcal/mol] : 10.77426 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODIMP: improper type-based parameters retrieved NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 11195 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=22039.680 E(kin)=5988.899 temperature=2967.751 | | Etotal =16050.781 grad(E)=63.438 E(BOND)=54.242 E(ANGL)=527.208 | | E(DIHE)=0.000 E(IMPR)=5941.662 E(VDW )=829.867 E(CDIH)=2432.912 | | E(NOE )=6172.590 E(PLAN)=92.300 | ------------------------------------------------------------------------------- NBONDS: found 11155 intra-atom interactions NBONDS: found 11142 intra-atom interactions NBONDS: found 11155 intra-atom interactions NBONDS: found 11103 intra-atom interactions NBONDS: found 11087 intra-atom interactions NBONDS: found 11032 intra-atom interactions NBONDS: found 10979 intra-atom interactions NBONDS: found 10939 intra-atom interactions NBONDS: found 10878 intra-atom interactions NBONDS: found 10858 intra-atom interactions NBONDS: found 10803 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=20522.048 E(kin)=7391.834 temperature=3662.964 | | Etotal =13130.214 grad(E)=63.776 E(BOND)=2095.914 E(ANGL)=4133.708 | | E(DIHE)=0.000 E(IMPR)=2055.152 E(VDW )=347.829 E(CDIH)=1114.846 | | E(NOE )=3310.960 E(PLAN)=71.805 | ------------------------------------------------------------------------------- NBONDS: found 10787 intra-atom interactions NBONDS: found 10725 intra-atom interactions NBONDS: found 10683 intra-atom interactions NBONDS: found 10653 intra-atom interactions NBONDS: found 10611 intra-atom interactions NBONDS: found 10584 intra-atom interactions NBONDS: found 10541 intra-atom interactions NBONDS: found 10522 intra-atom interactions NBONDS: found 10466 intra-atom interactions NBONDS: found 10433 intra-atom interactions NBONDS: found 10404 intra-atom interactions NBONDS: found 10412 intra-atom interactions NBONDS: found 10371 intra-atom interactions NBONDS: found 10325 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=17307.606 E(kin)=6870.495 temperature=3404.619 | | Etotal =10437.111 grad(E)=62.656 E(BOND)=2042.998 E(ANGL)=3716.406 | | E(DIHE)=0.000 E(IMPR)=1475.946 E(VDW )=294.521 E(CDIH)=945.229 | | E(NOE )=1872.093 E(PLAN)=89.919 | ------------------------------------------------------------------------------- NBONDS: found 10260 intra-atom interactions NBONDS: found 10241 intra-atom interactions NBONDS: found 10194 intra-atom interactions NBONDS: found 10168 intra-atom interactions NBONDS: found 10156 intra-atom interactions NBONDS: found 10154 intra-atom interactions NBONDS: found 10155 intra-atom interactions NBONDS: found 10158 intra-atom interactions NBONDS: found 10092 intra-atom interactions NBONDS: found 10030 intra-atom interactions NBONDS: found 10000 intra-atom interactions NBONDS: found 9972 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=15106.262 E(kin)=6463.509 temperature=3202.940 | | Etotal =8642.753 grad(E)=60.442 E(BOND)=1850.742 E(ANGL)=3038.614 | | E(DIHE)=0.000 E(IMPR)=1112.245 E(VDW )=156.112 E(CDIH)=835.394 | | E(NOE )=1602.206 E(PLAN)=47.440 | ------------------------------------------------------------------------------- NBONDS: found 9931 intra-atom interactions NBONDS: found 9920 intra-atom interactions NBONDS: found 9890 intra-atom interactions NBONDS: found 9913 intra-atom interactions NBONDS: found 9898 intra-atom interactions NBONDS: found 9911 intra-atom interactions NBONDS: found 9886 intra-atom interactions NBONDS: found 9833 intra-atom interactions NBONDS: found 9856 intra-atom interactions NBONDS: found 9854 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=14089.997 E(kin)=6214.242 temperature=3079.418 | | Etotal =7875.756 grad(E)=59.809 E(BOND)=1845.276 E(ANGL)=2707.239 | | E(DIHE)=0.000 E(IMPR)=890.829 E(VDW )=234.770 E(CDIH)=482.869 | | E(NOE )=1664.315 E(PLAN)=50.458 | ------------------------------------------------------------------------------- NBONDS: found 9852 intra-atom interactions NBONDS: found 9860 intra-atom interactions NBONDS: found 9824 intra-atom interactions NBONDS: found 9797 intra-atom interactions NBONDS: found 9803 intra-atom interactions NBONDS: found 9850 intra-atom interactions NBONDS: found 9821 intra-atom interactions NBONDS: found 9809 intra-atom interactions NBONDS: found 9785 intra-atom interactions NBONDS: found 9780 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=13403.665 E(kin)=6641.528 temperature=3291.156 | | Etotal =6762.136 grad(E)=58.325 E(BOND)=1671.673 E(ANGL)=2550.778 | | E(DIHE)=0.000 E(IMPR)=816.852 E(VDW )=93.420 E(CDIH)=260.960 | | E(NOE )=1314.196 E(PLAN)=54.257 | ------------------------------------------------------------------------------- NBONDS: found 9803 intra-atom interactions NBONDS: found 9797 intra-atom interactions NBONDS: found 9794 intra-atom interactions NBONDS: found 9764 intra-atom interactions NBONDS: found 9753 intra-atom interactions NBONDS: found 9744 intra-atom interactions NBONDS: found 9736 intra-atom interactions NBONDS: found 9743 intra-atom interactions NBONDS: found 9771 intra-atom interactions NBONDS: found 9805 intra-atom interactions NBONDS: found 9814 intra-atom interactions NBONDS: found 9843 intra-atom interactions NBONDS: found 9817 intra-atom interactions NBONDS: found 9784 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=12370.992 E(kin)=5906.820 temperature=2927.077 | | Etotal =6464.172 grad(E)=59.936 E(BOND)=1733.998 E(ANGL)=2582.130 | | E(DIHE)=0.000 E(IMPR)=767.886 E(VDW )=90.510 E(CDIH)=136.512 | | E(NOE )=1114.185 E(PLAN)=38.951 | ------------------------------------------------------------------------------- NBONDS: found 9756 intra-atom interactions NBONDS: found 9762 intra-atom interactions NBONDS: found 9698 intra-atom interactions NBONDS: found 9675 intra-atom interactions NBONDS: found 9654 intra-atom interactions NBONDS: found 9670 intra-atom interactions NBONDS: found 9642 intra-atom interactions NBONDS: found 9662 intra-atom interactions NBONDS: found 9675 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=12391.509 E(kin)=6159.011 temperature=3052.049 | | Etotal =6232.498 grad(E)=60.092 E(BOND)=1780.901 E(ANGL)=2317.547 | | E(DIHE)=0.000 E(IMPR)=762.041 E(VDW )=50.080 E(CDIH)=123.405 | | E(NOE )=1124.569 E(PLAN)=73.955 | ------------------------------------------------------------------------------- NBONDS: found 9716 intra-atom interactions NBONDS: found 9661 intra-atom interactions NBONDS: found 9615 intra-atom interactions NBONDS: found 9593 intra-atom interactions NBONDS: found 9565 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00002 0.00001 -0.00003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.1 impr 0.1 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLO