X-PLOR: V3.840 user: on: Alpha/OSF at: 16-Aug-96 18:00:54 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=69524.9203491211 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 18:00:53 created by user: COOR>ATOM 1 P GUA 1 12.993 5.503 6.753 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 13.584 3.664 8.247 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 = 2.5748 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8309 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1742 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1815 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1687 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3430 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8108 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.5661 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7054 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2389 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.5408 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.5458 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8392 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9238 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4479 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3004 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8882 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0379 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8677 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0651 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5678 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 14850 intra-atom interactions NBONDS: found 14911 intra-atom interactions NBONDS: found 15092 intra-atom interactions NBONDS: found 15189 intra-atom interactions NBONDS: found 15417 intra-atom interactions NBONDS: found 15596 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =112968.237 grad(E)=365.248 E(BOND)=14504.978 E(VDW )=10740.236 | | E(CDIH)=4772.533 E(NOE )=82345.955 E(PLAN)=604.535 | ------------------------------------------------------------------------------- NBONDS: found 15680 intra-atom interactions NBONDS: found 15759 intra-atom interactions NBONDS: found 15788 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =64614.581 grad(E)=187.882 E(BOND)=4904.093 E(VDW )=7523.522 | | E(CDIH)=3360.660 E(NOE )=48428.899 E(PLAN)=397.407 | ------------------------------------------------------------------------------- NBONDS: found 15820 intra-atom interactions NBONDS: found 15848 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =47038.299 grad(E)=118.839 E(BOND)=2305.668 E(VDW )=5627.994 | | E(CDIH)=2916.028 E(NOE )=35884.119 E(PLAN)=304.490 | ------------------------------------------------------------------------------- NBONDS: found 15861 intra-atom interactions NBONDS: found 15831 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =38244.467 grad(E)=112.692 E(BOND)=1607.595 E(VDW )=4216.391 | | E(CDIH)=2528.973 E(NOE )=29654.336 E(PLAN)=237.172 | ------------------------------------------------------------------------------- NBONDS: found 15804 intra-atom interactions NBONDS: found 15675 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =32572.369 grad(E)=85.938 E(BOND)=1366.036 E(VDW )=3071.212 | | E(CDIH)=2649.483 E(NOE )=25224.332 E(PLAN)=261.306 | ------------------------------------------------------------------------------- NBONDS: found 15446 intra-atom interactions NBONDS: found 15598 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =29233.836 grad(E)=92.733 E(BOND)=1310.359 E(VDW )=2628.851 | | E(CDIH)=2565.417 E(NOE )=22457.278 E(PLAN)=271.930 | ------------------------------------------------------------------------------- NBONDS: found 15490 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =25430.905 grad(E)=49.847 E(BOND)=834.836 E(VDW )=2138.980 | | E(CDIH)=2330.702 E(NOE )=19862.950 E(PLAN)=263.437 | ------------------------------------------------------------------------------- NBONDS: found 15418 intra-atom interactions NBONDS: found 15333 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =22268.431 grad(E)=60.042 E(BOND)=847.900 E(VDW )=1761.890 | | E(CDIH)=2054.923 E(NOE )=17356.603 E(PLAN)=247.115 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =21941.356 grad(E)=52.066 E(BOND)=710.577 E(VDW )=1754.028 | | E(CDIH)=2167.527 E(NOE )=17064.579 E(PLAN)=244.645 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =22052.201 grad(E)=58.742 E(BOND)=711.223 E(VDW )=1754.010 | | E(CDIH)=2279.738 E(NOE )=17062.602 E(PLAN)=244.627 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =21939.845 grad(E)=52.137 E(BOND)=711.204 E(VDW )=1754.010 | | E(CDIH)=2167.343 E(NOE )=17062.661 E(PLAN)=244.628 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =21939.831 grad(E)=52.138 E(BOND)=711.210 E(VDW )=1754.010 | | E(CDIH)=2167.341 E(NOE )=17062.642 E(PLAN)=244.628 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =21939.830 grad(E)=52.138 E(BOND)=711.210 E(VDW )=1754.010 | | E(CDIH)=2167.341 E(NOE )=17062.641 E(PLAN)=244.628 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =21939.830 grad(E)=52.138 E(BOND)=711.210 E(VDW )=1754.010 | | E(CDIH)=2167.341 E(NOE )=17062.641 E(PLAN)=244.628 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =21939.830 grad(E)=52.138 E(BOND)=711.210 E(VDW )=1754.010 | | E(CDIH)=2167.341 E(NOE )=17062.641 E(PLAN)=244.628 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =21939.830 grad(E)=52.138 E(BOND)=711.210 E(VDW )=1754.010 | | E(CDIH)=2167.341 E(NOE )=17062.641 E(PLAN)=244.628 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =21939.830 grad(E)=52.138 E(BOND)=711.210 E(VDW )=1754.010 | | E(CDIH)=2167.341 E(NOE )=17062.641 E(PLAN)=244.628 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =21939.830 grad(E)=52.138 E(BOND)=711.210 E(VDW )=1754.010 | | E(CDIH)=2167.341 E(NOE )=17062.641 E(PLAN)=244.628 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =21939.830 grad(E)=52.138 E(BOND)=711.210 E(VDW )=1754.010 | | E(CDIH)=2167.341 E(NOE )=17062.641 E(PLAN)=244.628 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =21939.830 grad(E)=52.138 E(BOND)=711.210 E(VDW )=1754.010 | | E(CDIH)=2167.341 E(NOE )=17062.641 E(PLAN)=244.628 | ------------------------------------------------------------------------------- --------------- cycle= 210 ------ stepsize= 0.0000 ----------------------- | Etotal =21939.830 grad(E)=52.138 E(BOND)=711.210 E(VDW )=1754.010 | | E(CDIH)=2167.341 E(NOE )=17062.641 E(PLAN)=244.628 | ------------------------------------------------------------------------------- --------------- cycle= 220 ------ stepsize= 0.0000 ----------------------- | Etotal =21939.830 grad(E)=52.138 E(BOND)=711.210 E(VDW )=1754.010 | | E(CDIH)=2167.341 E(NOE )=17062.641 E(PLAN)=244.628 | ------------------------------------------------------------------------------- --------------- cycle= 230 ------ stepsize= 0.0000 ----------------------- | Etotal =21939.830 grad(E)=52.138 E(BOND)=711.210 E(VDW )=1754.010 | | E(CDIH)=2167.341 E(NOE )=17062.641 E(PLAN)=244.628 | ------------------------------------------------------------------------------- --------------- cycle= 240 ------ stepsize= 0.0000 ----------------------- | Etotal =21939.830 grad(E)=52.138 E(BOND)=711.210 E(VDW )=1754.010 | | E(CDIH)=2167.341 E(NOE )=17062.641 E(PLAN)=244.628 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0000 ----------------------- | Etotal =21939.830 grad(E)=52.138 E(BOND)=711.210 E(VDW )=1754.010 | | E(CDIH)=2167.341 E(NOE )=17062.641 E(PLAN)=244.628 | ------------------------------------------------------------------------------- --------------- cycle= 260 ------ stepsize= 0.0000 ----------------------- | Etotal =21939.830 grad(E)=52.138 E(BOND)=711.210 E(VDW )=1754.010 | | E(CDIH)=2167.341 E(NOE )=17062.641 E(PLAN)=244.628 | ------------------------------------------------------------------------------- --------------- cycle= 270 ------ stepsize= 0.0000 ----------------------- | Etotal =21939.830 grad(E)=52.138 E(BOND)=711.210 E(VDW )=1754.010 | | E(CDIH)=2167.341 E(NOE )=17062.641 E(PLAN)=244.628 | ------------------------------------------------------------------------------- --------------- cycle= 280 ------ stepsize= 0.0000 ----------------------- | Etotal =21939.830 grad(E)=52.138 E(BOND)=711.210 E(VDW )=1754.010 | | E(CDIH)=2167.341 E(NOE )=17062.641 E(PLAN)=244.628 | ------------------------------------------------------------------------------- --------------- cycle= 290 ------ stepsize= 0.0000 ----------------------- | Etotal =21939.830 grad(E)=52.138 E(BOND)=711.210 E(VDW )=1754.010 | | E(CDIH)=2167.341 E(NOE )=17062.641 E(PLAN)=244.628 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0000 ----------------------- | Etotal =21939.830 grad(E)=52.138 E(BOND)=711.210 E(VDW )=1754.010 | | E(CDIH)=2167.341 E(NOE )=17062.641 E(PLAN)=244.628 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination 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 15324 intra-atom interactions NBONDS: found 15251 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =123086.052 grad(E)=346.540 E(BOND)=14282.790 E(ANGL)=79640.101 | | E(VDW )=3262.809 E(CDIH)=3496.107 E(NOE )=21868.991 E(PLAN)=535.255 | ------------------------------------------------------------------------------- NBONDS: found 15137 intra-atom interactions NBONDS: found 15122 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =85328.679 grad(E)=206.464 E(BOND)=5594.351 E(ANGL)=44031.720 | | E(VDW )=4168.477 E(CDIH)=3485.985 E(NOE )=27475.195 E(PLAN)=572.951 | ------------------------------------------------------------------------------- NBONDS: found 15078 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =71907.708 grad(E)=135.500 E(BOND)=3955.950 E(ANGL)=31646.817 | | E(VDW )=3721.223 E(CDIH)=3491.499 E(NOE )=28459.130 E(PLAN)=633.088 | ------------------------------------------------------------------------------- NBONDS: found 15053 intra-atom interactions NBONDS: found 15011 intra-atom interactions NBONDS: found 14966 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =62993.592 grad(E)=98.051 E(BOND)=3012.929 E(ANGL)=24767.071 | | E(VDW )=3282.713 E(CDIH)=3303.619 E(NOE )=27994.039 E(PLAN)=633.220 | ------------------------------------------------------------------------------- NBONDS: found 14927 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =57108.987 grad(E)=110.923 E(BOND)=2665.114 E(ANGL)=21357.338 | | E(VDW )=3066.013 E(CDIH)=3444.930 E(NOE )=25964.023 E(PLAN)=611.568 | ------------------------------------------------------------------------------- NBONDS: found 14863 intra-atom interactions NBONDS: found 14756 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =53272.058 grad(E)=81.774 E(BOND)=2241.298 E(ANGL)=19481.546 | | E(VDW )=2882.073 E(CDIH)=3470.512 E(NOE )=24618.932 E(PLAN)=577.697 | ------------------------------------------------------------------------------- NBONDS: found 14709 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =50588.408 grad(E)=52.703 E(BOND)=2062.946 E(ANGL)=18331.773 | | E(VDW )=2755.137 E(CDIH)=3486.743 E(NOE )=23395.863 E(PLAN)=555.946 | ------------------------------------------------------------------------------- NBONDS: found 14656 intra-atom interactions NBONDS: found 14631 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =47760.171 grad(E)=73.686 E(BOND)=2003.316 E(ANGL)=17287.093 | | E(VDW )=2492.810 E(CDIH)=3398.476 E(NOE )=22060.862 E(PLAN)=517.615 | ------------------------------------------------------------------------------- NBONDS: found 14566 intra-atom interactions NBONDS: found 14463 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =44856.080 grad(E)=53.306 E(BOND)=1870.203 E(ANGL)=15203.947 | | E(VDW )=2360.999 E(CDIH)=3360.631 E(NOE )=21554.211 E(PLAN)=506.089 | ------------------------------------------------------------------------------- NBONDS: found 14429 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =42570.514 grad(E)=58.961 E(BOND)=1686.372 E(ANGL)=14032.669 | | E(VDW )=2253.152 E(CDIH)=3248.301 E(NOE )=20865.565 E(PLAN)=484.455 | ------------------------------------------------------------------------------- NBONDS: found 14419 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =41130.300 grad(E)=50.679 E(BOND)=1580.537 E(ANGL)=13315.965 | | E(VDW )=2156.262 E(CDIH)=3191.482 E(NOE )=20407.294 E(PLAN)=478.760 | ------------------------------------------------------------------------------- NBONDS: found 14350 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =39860.264 grad(E)=42.749 E(BOND)=1413.748 E(ANGL)=12724.350 | | E(VDW )=2136.179 E(CDIH)=3157.144 E(NOE )=19968.055 E(PLAN)=460.788 | ------------------------------------------------------------------------------- NBONDS: found 14295 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =38941.507 grad(E)=43.228 E(BOND)=1438.200 E(ANGL)=12296.312 | | E(VDW )=1950.362 E(CDIH)=3207.970 E(NOE )=19590.904 E(PLAN)=457.759 | ------------------------------------------------------------------------------- NBONDS: found 14219 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =38137.688 grad(E)=36.751 E(BOND)=1296.508 E(ANGL)=12001.375 | | E(VDW )=1693.185 E(CDIH)=3264.034 E(NOE )=19416.585 E(PLAN)=466.001 | ------------------------------------------------------------------------------- NBONDS: found 14115 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =37497.108 grad(E)=32.446 E(BOND)=1245.447 E(ANGL)=11932.118 | | E(VDW )=1602.154 E(CDIH)=3224.265 E(NOE )=19029.145 E(PLAN)=463.978 | ------------------------------------------------------------------------------- NBONDS: found 14061 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =36850.193 grad(E)=33.512 E(BOND)=1281.662 E(ANGL)=11895.477 | | E(VDW )=1650.513 E(CDIH)=3167.223 E(NOE )=18390.039 E(PLAN)=465.279 | ------------------------------------------------------------------------------- NBONDS: found 14035 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =36217.051 grad(E)=28.115 E(BOND)=1248.567 E(ANGL)=11669.579 | | E(VDW )=1668.595 E(CDIH)=3129.897 E(NOE )=18045.892 E(PLAN)=454.521 | ------------------------------------------------------------------------------- NBONDS: found 14004 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =35664.773 grad(E)=27.055 E(BOND)=1186.631 E(ANGL)=11536.774 | | E(VDW )=1583.308 E(CDIH)=3125.059 E(NOE )=17792.490 E(PLAN)=440.512 | ------------------------------------------------------------------------------- NBONDS: found 13979 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =35193.288 grad(E)=30.261 E(BOND)=1178.310 E(ANGL)=11598.501 | | E(VDW )=1446.053 E(CDIH)=3095.825 E(NOE )=17423.857 E(PLAN)=450.743 | ------------------------------------------------------------------------------- NBONDS: found 13898 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =34666.967 grad(E)=37.828 E(BOND)=1272.763 E(ANGL)=11183.758 | | E(VDW )=1450.375 E(CDIH)=3095.751 E(NOE )=17228.149 E(PLAN)=436.171 | ------------------------------------------------------------------------------- NBONDS: found 13816 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =33514.864 grad(E)=43.303 E(BOND)=1317.353 E(ANGL)=10257.110 | | E(VDW )=1453.152 E(CDIH)=3065.191 E(NOE )=16999.004 E(PLAN)=423.053 | ------------------------------------------------------------------------------- NBONDS: found 13760 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =32551.663 grad(E)=30.376 E(BOND)=1265.320 E(ANGL)=9924.092 | | E(VDW )=1399.151 E(CDIH)=3013.890 E(NOE )=16539.788 E(PLAN)=409.421 | ------------------------------------------------------------------------------- NBONDS: found 13748 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =31867.722 grad(E)=30.624 E(BOND)=1194.683 E(ANGL)=9753.719 | | E(VDW )=1369.265 E(CDIH)=3009.903 E(NOE )=16156.319 E(PLAN)=383.833 | ------------------------------------------------------------------------------- NBONDS: found 13690 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =31191.780 grad(E)=31.613 E(BOND)=1167.920 E(ANGL)=9724.910 | | E(VDW )=1322.460 E(CDIH)=3021.178 E(NOE )=15601.679 E(PLAN)=353.633 | ------------------------------------------------------------------------------- NBONDS: found 13613 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =30428.440 grad(E)=32.609 E(BOND)=1118.820 E(ANGL)=9508.775 | | E(VDW )=1220.793 E(CDIH)=3005.132 E(NOE )=15250.311 E(PLAN)=324.610 | ------------------------------------------------------------------------------- NBONDS: found 13572 intra-atom interactions --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =29700.917 grad(E)=30.997 E(BOND)=1106.542 E(ANGL)=9190.575 | | E(VDW )=1126.442 E(CDIH)=2958.787 E(NOE )=15000.490 E(PLAN)=318.080 | ------------------------------------------------------------------------------- NBONDS: found 13524 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =29228.433 grad(E)=25.960 E(BOND)=1061.235 E(ANGL)=9062.021 | | E(VDW )=1078.274 E(CDIH)=2943.018 E(NOE )=14763.058 E(PLAN)=320.828 | ------------------------------------------------------------------------------- NBONDS: found 13513 intra-atom interactions --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =28711.167 grad(E)=25.523 E(BOND)=1033.241 E(ANGL)=8907.506 | | E(VDW )=1048.109 E(CDIH)=2926.431 E(NOE )=14466.749 E(PLAN)=329.131 | ------------------------------------------------------------------------------- NBONDS: found 13470 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =28359.525 grad(E)=21.181 E(BOND)=1000.390 E(ANGL)=8795.320 | | E(VDW )=1001.007 E(CDIH)=2858.331 E(NOE )=14362.592 E(PLAN)=341.885 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =28111.534 grad(E)=20.504 E(BOND)=1042.163 E(ANGL)=8666.448 | | E(VDW )=954.753 E(CDIH)=2818.033 E(NOE )=14280.559 E(PLAN)=349.577 | ------------------------------------------------------------------------------- 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= 458288983. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.15035 0.08673 -0.14264 ang. mom. [amu A/ps] : -46391.74187 5881.49675 41883.69045 kin. ener. [Kcal/mol] : 4.08338 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/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 13423 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=35150.129 E(kin)=5974.726 temperature=2960.728 | | Etotal =29175.403 grad(E)=88.823 E(BOND)=104.216 E(ANGL)=866.645 | | E(DIHE)=0.000 E(IMPR)=9801.620 E(VDW )=954.753 E(CDIH)=2818.033 | | E(NOE )=14280.559 E(PLAN)=349.577 | ------------------------------------------------------------------------------- NBONDS: found 13428 intra-atom interactions NBONDS: found 13416 intra-atom interactions NBONDS: found 13460 intra-atom interactions NBONDS: found 13425 intra-atom interactions NBONDS: found 13424 intra-atom interactions NBONDS: found 13359 intra-atom interactions NBONDS: found 13288 intra-atom interactions NBONDS: found 13231 intra-atom interactions NBONDS: found 13174 intra-atom interactions NBONDS: found 13142 intra-atom interactions NBONDS: found 13134 intra-atom interactions NBONDS: found 13105 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=31732.842 E(kin)=6700.306 temperature=3320.283 | | Etotal =25032.536 grad(E)=70.922 E(BOND)=2881.403 E(ANGL)=4742.507 | | E(DIHE)=0.000 E(IMPR)=4815.767 E(VDW )=638.360 E(CDIH)=2132.757 | | E(NOE )=9588.020 E(PLAN)=233.721 | ------------------------------------------------------------------------------- NBONDS: found 13113 intra-atom interactions NBONDS: found 13092 intra-atom interactions NBONDS: found 13039 intra-atom interactions NBONDS: found 12987 intra-atom interactions NBONDS: found 12957 intra-atom interactions NBONDS: found 12918 intra-atom interactions NBONDS: found 12837 intra-atom interactions NBONDS: found 12777 intra-atom interactions NBONDS: found 12745 intra-atom interactions NBONDS: found 12737 intra-atom interactions NBONDS: found 12656 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=30219.543 E(kin)=6156.262 temperature=3050.686 | | Etotal =24063.281 grad(E)=68.908 E(BOND)=3076.897 E(ANGL)=4397.491 | | E(DIHE)=0.000 E(IMPR)=4512.439 E(VDW )=555.089 E(CDIH)=1900.252 | | E(NOE )=9485.688 E(PLAN)=135.424 | ------------------------------------------------------------------------------- NBONDS: found 12709 intra-atom interactions NBONDS: found 12781 intra-atom interactions NBONDS: found 12822 intra-atom interactions NBONDS: found 12799 intra-atom interactions NBONDS: found 12828 intra-atom interactions NBONDS: found 12878 intra-atom interactions NBONDS: found 12859 intra-atom interactions NBONDS: found 12848 intra-atom interactions NBONDS: found 12860 intra-atom interactions NBONDS: found 12891 intra-atom interactions NBONDS: found 12942 intra-atom interactions NBONDS: found 13033 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=28553.892 E(kin)=6407.182 temperature=3175.028 | | Etotal =22146.710 grad(E)=67.462 E(BOND)=2842.346 E(ANGL)=4832.271 | | E(DIHE)=0.000 E(IMPR)=3883.828 E(VDW )=714.567 E(CDIH)=1933.992 | | E(NOE )=7806.780 E(PLAN)=132.928 | ------------------------------------------------------------------------------- NBONDS: found 13046 intra-atom interactions NBONDS: found 13016 intra-atom interactions NBONDS: found 13018 intra-atom interactions NBONDS: found 12989 intra-atom interactions NBONDS: found 12997 intra-atom interactions NBONDS: found 13005 intra-atom interactions NBONDS: found 12993 intra-atom interactions NBONDS: found 12990 intra-atom interactions NBONDS: found 12960 intra-atom interactions NBONDS: found 12903 intra-atom interactions NBONDS: found 12878 intra-atom interactions NBONDS: found 12822 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=27473.415 E(kin)=6550.844 temperature=3246.218 | | Etotal =20922.571 grad(E)=63.952 E(BOND)=2375.520 E(ANGL)=4755.405 | | E(DIHE)=0.000 E(IMPR)=3658.095 E(VDW )=662.743 E(CDIH)=1887.111 | | E(NOE )=7471.530 E(PLAN)=112.168 | ------------------------------------------------------------------------------- NBONDS: found 12750 intra-atom interactions NBONDS: found 12674 intra-atom interactions NBONDS: found 12611 intra-atom interactions NBONDS: found 12562 intra-atom interactions NBONDS: found 12564 intra-atom interactions NBONDS: found 12499 intra-atom interactions NBONDS: found 12480 intra-atom interactions NBONDS: found 12448 intra-atom interactions NBONDS: found 12415 intra-atom interactions NBONDS: found 12379 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=26291.590 E(kin)=6164.197 temperature=3054.619 | | Etotal =20127.393 grad(E)=68.864 E(BOND)=2751.759 E(ANGL)=4620.673 | | E(DIHE)=0.000 E(IMPR)=3419.010 E(VDW )=521.494 E(CDIH)=1447.835 | | E(NOE )=7174.943 E(PLAN)=191.679 | ------------------------------------------------------------------------------- NBONDS: found 12395 intra-atom interactions NBONDS: found 12413 intra-atom interactions NBONDS: found 12480 intra-atom interactions NBONDS: found 12505 intra-atom interactions NBONDS: found 12533 intra-atom interactions NBONDS: found 12634 intra-atom interactions NBONDS: found 12654 intra-atom interactions NBONDS: found 12672 intra-atom interactions NBONDS: found 12719 intra-atom interactions NBONDS: found 12705 intra-atom interactions NBONDS: found 12752 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=25683.288 E(kin)=6179.286 temperature=3062.096 | | Etotal =19504.002 grad(E)=67.010 E(BOND)=2789.609 E(ANGL)=4496.244 | | E(DIHE)=0.000 E(IMPR)=3304.830 E(VDW )=570.168 E(CDIH)=1365.427 | | E(NOE )=6877.590 E(PLAN)=100.133 | ------------------------------------------------------------------------------- NBONDS: found 12802 intra-atom interactions NBONDS: found 12761 intra-atom interactions NBONDS: found 12760 intra-atom interactions NBONDS: found 12775 intra-atom interactions NBONDS: found 12786 intra-atom interactions NBONDS: found 12793 intra-atom interactions NBONDS: found 12764 intra-atom interactions NBONDS: found 12791 intra-atom interactions NBONDS: found 12819 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=25182.382 E(kin)=6344.243 temperature=3143.839 | | Etotal =18838.139 grad(E)=65.406 E(BOND)=2489.431 E(ANGL)=4111.270 | | E(DIHE)=0.000 E(IMPR)=3449.475 E(VDW )=512.556 E(CDIH)=1269.429 | | E(NOE )=6884.492 E(PLAN)=121.486 | ------------------------------------------------------------------------------- NBONDS: found 12786 intra-atom interactions NBONDS: found 12847 intra-atom interactions NBONDS: found 12851 intra-atom interactions NBONDS: found 12843 intra-atom interactions NBONDS: found 12848 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/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 12844 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=34902.551 E(kin)=6292.665 temperature=3118.280 | | Etotal =28609.885 grad(E)=124.048 E(BOND)=4587.676 E(ANGL)=8865.029 | | E(DIHE)=0.000 E(IMPR)=6721.204 E(VDW )=552.805 E(CDIH)=1272.964 | | E(NOE )=6501.035 E(PLAN)=109.171 | ------------------------------------------------------------------------------- NBONDS: found 12897 intra-atom interactions NBONDS: found 12900 intra-atom interactions NBONDS: found 12900 intra-atom interactions NBONDS: found 12874 intra-atom interactions NBONDS: found 12866 intra-atom interactions NBONDS: found 12872 intra-atom interactions NBONDS: found 12928 intra-atom interactions NBONDS: found 12920 intra-atom interactions NBONDS: found 12955 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=30113.674 E(kin)=6551.178 temperature=3246.384 | | Etotal =23562.495 grad(E)=93.350 E(BOND)=2793.162 E(ANGL)=5459.696 | | E(DIHE)=0.000 E(IMPR)=5285.377 E(VDW )=685.927 E(CDIH)=1564.883 | | E(NOE )=7616.144 E(PLAN)=157.306 | ------------------------------------------------------------------------------- NBONDS: found 12972 intra-atom interactions NBONDS: found 12959 intra-atom interactions NBONDS: found 12953 intra-atom interactions NBONDS: found 12936 intra-atom interactions NBONDS: found 12963 intra-atom interactions NBONDS: found 13017 intra-atom interactions NBONDS: found 13103 intra-atom interactions NBONDS: found 13081 intra-atom interactions NBONDS: found 13120 intra-atom interactions NBONDS: found 13081 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=28711.290 E(kin)=6286.000 temperature=3114.977 | | Etotal =22425.290 grad(E)=91.247 E(BOND)=2507.777 E(ANGL)=5141.952 | | E(DIHE)=0.000 E(IMPR)=4869.055 E(VDW )=455.098 E(CDIH)=1492.000 | | E(NOE )=7786.234 E(PLAN)=173.173 | ------------------------------------------------------------------------------- NBONDS: found 13111 intra-atom interactions NBONDS: found 13145 intra-atom interactions NBONDS: found 13207 intra-atom interactions NBONDS: found 13232 intra-atom interactions NBONDS: found 13307 intra-atom interactions NBONDS: found 13343 intra-atom interactions NBONDS: found 13367 intra-atom interactions NBONDS: found 13394 intra-atom interactions NBONDS: found 13495 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=28050.180 E(kin)=6030.121 temperature=2988.178 | | Etotal =22020.059 grad(E)=88.247 E(BOND)=2384.325 E(ANGL)=5105.617 | | E(DIHE)=0.000 E(IMPR)=5147.880 E(VDW )=747.209 E(CDIH)=1407.446 | | E(NOE )=7056.742 E(PLAN)=170.840 | ------------------------------------------------------------------------------- NBONDS: found 13501 intra-atom interactions NBONDS: found 13537 intra-atom interactions NBONDS: found 13583 intra-atom interactions NBONDS: found 13639 intra-atom interactions NBONDS: found 13707 intra-atom interactions NBONDS: found 13763 intra-atom interactions NBONDS: found 13807 intra-atom interactions NBONDS: found 13887 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=28351.126 E(kin)=5998.463 temperature=2972.490 | | Etotal =22352.663 grad(E)=90.585 E(BOND)=2539.629 E(ANGL)=5146.372 | | E(DIHE)=0.000 E(IMPR)=5063.906 E(VDW )=733.863 E(CDIH)=1425.880 | | E(NOE )=7301.816 E(PLAN)=141.197 | ------------------------------------------------------------------------------- NBONDS: found 13895 intra-atom interactions NBONDS: found 13883 intra-atom interactions NBONDS: found 13895 intra-atom interactions NBONDS: found 13862 intra-atom interactions NBONDS: found 13887 intra-atom interactions NBONDS: found 13887 intra-atom interactions NBONDS: found 13914 intra-atom interactions NBONDS: found 13879 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=28086.625 E(kin)=6108.742 temperature=3027.138 | | Etotal =21977.882 grad(E)=89.251 E(BOND)=2837.474 E(ANGL)=4772.068 | | E(DIHE)=0.000 E(IMPR)=5116.621 E(VDW )=697.617 E(CDIH)=1384.581 | | E(NOE )=7078.184 E(PLAN)=91.337 | ------------------------------------------------------------------------------- NBONDS: found 13867 intra-atom interactions NBONDS: found 13906 intra-atom interactions NBONDS: found 13887 intra-atom interactions NBONDS: found 13899 intra-atom interactions NBONDS: found 13903 intra-atom interactions NBONDS: found 13904 intra-atom interactions NBONDS: found 13880 intra-atom interactions NBONDS: found 13905 intra-atom interactions NBONDS: found 13871 intra-atom interactions NBONDS: found 13852 intra-atom interactions NBONDS: found 13836 intra-atom interactions NBONDS: found 13824 intra-atom interactions NBONDS: found 13813 intra-atom interactions NBONDS: found 13762 intra-atom interactions NBONDS: found 13699 intra-atom interactions NBONDS: found 13688 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=28424.480 E(kin)=6268.379 temperature=3106.245 | | Etotal =22156.101 grad(E)=94.802 E(BOND)=3198.559 E(ANGL)=4608.586 | | E(DIHE)=0.000 E(IMPR)=5108.546 E(VDW )=521.279 E(CDIH)=1247.233 | | E(NOE )=7312.701 E(PLAN)=159.196 | ------------------------------------------------------------------------------- NBONDS: found 13755 intra-atom interactions NBONDS: found 13771 intra-atom interactions NBONDS: found 13731 intra-atom interactions NBONDS: found 13766 intra-atom interactions NBONDS: found 13678 intra-atom interactions NBONDS: found 13676 intra-atom interactions NBONDS: found 13689 intra-atom interactions NBONDS: found 13674 intra-atom interactions NBONDS: found 13671 intra-atom interactions NBONDS: found 13637 intra-atom interactions NBONDS: found 13581 intra-atom interactions NBONDS: found 13595 intra-atom interactions NBONDS: found 13596 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=29119.818 E(kin)=6295.402 temperature=3119.636 | | Etotal =22824.415 grad(E)=100.464 E(BOND)=2923.693 E(ANGL)=5018.771 | | E(DIHE)=0.000 E(IMPR)=5299.842 E(VDW )=785.794 E(CDIH)=1357.256 | | E(NOE )=7275.477 E(PLAN)=163.583 | ------------------------------------------------------------------------------- NBONDS: found 13595 intra-atom interactions NBONDS: found 13619 intra-atom interactions NBONDS: found 13629 intra-atom interactions NBONDS: found 13591 intra-atom interactions NBONDS: found 13649 intra-atom interactions NBONDS: found 13650 intra-atom interactions NBONDS: found 13670 intra-atom interactions NBONDS: found 13698 intra-atom interactions NBONDS: found 13689 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/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 13708 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=36271.931 E(kin)=8290.811 temperature=4108.445 | | Etotal =27981.121 grad(E)=137.117 E(BOND)=2702.978 E(ANGL)=4986.539 | | E(DIHE)=0.000 E(IMPR)=11035.210 E(VDW )=399.463 E(CDIH)=1333.218 | | E(NOE )=7418.880 E(PLAN)=104.832 | ------------------------------------------------------------------------------- NBONDS: found 13697 intra-atom interactions NBONDS: found 13704 intra-atom interactions NBONDS: found 13693 intra-atom interactions NBONDS: found 13669 intra-atom interactions NBONDS: found 13735 intra-atom interactions NBONDS: found 13765 intra-atom interactions NBONDS: found 13779 intra-atom interactions NBONDS: found 13797 intra-atom interactions NBONDS: found 13829 intra-atom interactions NBONDS: found 13865 intra-atom interactions NBONDS: found 13910 intra-atom interactions NBONDS: found 13965 intra-atom interactions NBONDS: found 14011 intra-atom interactions NBONDS: found 14064 intra-atom interactions NBONDS: found 14168 intra-atom interactions NBONDS: found 14275 intra-atom interactions NBONDS: found 14346 intra-atom interactions NBONDS: found 14425 intra-atom interactions NBONDS: found 14469 intra-atom interactions NBONDS: found 14489 intra-atom interactions NBONDS: found 14485 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=39328.120 E(kin)=11483.675 temperature=5690.643 | | Etotal =27844.445 grad(E)=140.729 E(BOND)=7709.425 E(ANGL)=5841.068 | | E(DIHE)=0.000 E(IMPR)=4640.806 E(VDW )=484.744 E(CDIH)=1291.032 | | E(NOE )=7727.290 E(PLAN)=150.080 | ------------------------------------------------------------------------------- NBONDS: found 14497 intra-atom interactions NBONDS: found 14501 intra-atom interactions NBONDS: found 14507 intra-atom interactions NBONDS: found 14529 intra-atom interactions NBONDS: found 14534 intra-atom interactions NBONDS: found 14584 intra-atom interactions NBONDS: found 14598 intra-atom interactions NBONDS: found 14671 intra-atom interactions NBONDS: found 14683 intra-atom interactions NBONDS: found 14716 intra-atom interactions NBONDS: found 14755 intra-atom interactions NBONDS: found 14788 intra-atom interactions NBONDS: found 14798 intra-atom interactions NBONDS: found 14807 intra-atom interactions NBONDS: found 14835 intra-atom interactions NBONDS: found 14849 intra-atom interactions NBONDS: found 14861 intra-atom interactions NBONDS: found 14874 intra-atom interactions NBONDS: found 14892 intra-atom interactions NBONDS: found 14904 intra-atom interactions NBONDS: found 14896 intra-atom interactions NBONDS: found 14900 intra-atom interactions NBONDS: found 14914 intra-atom interactions NBONDS: found 14918 intra-atom interactions NBONDS: found 14943 intra-atom interactions NBONDS: found 14972 intra-atom interactions NBONDS: found 14997 intra-atom interactions NBONDS: found 15008 intra-atom interactions NBONDS: found 15040 intra-atom interactions NBONDS: found 15048 intra-atom interactions NBONDS: found 15049 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=34890.685 E(kin)=9740.749 temperature=4826.950 | | Etotal =25149.936 grad(E)=125.109 E(BOND)=3914.358 E(ANGL)=5863.459 | | E(DIHE)=0.000 E(IMPR)=4672.602 E(VDW )=525.310 E(CDIH)=1332.522 | | E(NOE )=8662.502 E(PLAN)=179.183 | ------------------------------------------------------------------------------- NBONDS: found 15087 intra-atom interactions NBONDS: found 15077 intra-atom interactions NBONDS: found 15092 intra-atom interactions NBONDS: found 15103 intra-atom interactions NBONDS: found 15099 intra-atom interactions NBONDS: found 15083 intra-atom interactions NBONDS: found 15081 intra-atom interactions NBONDS: found 15000 intra-atom interactions NBONDS: found 15031 intra-atom interactions NBONDS: found 15023 intra-atom interactions NBONDS: found 15012 intra-atom interactions NBONDS: found 15014 intra-atom interactions NBONDS: found 15013 intra-atom interactions NBONDS: found 15035 intra-atom interactions NBONDS: found 15075 intra-atom interactions NBONDS: found 15074 intra-atom interactions NBONDS: found 15104 intra-atom interactions NBONDS: found 15067 intra-atom interactions NBONDS: found 15105 intra-atom interactions NBONDS: found 15090 intra-atom interactions NBONDS: found 15101 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=26828.307 E(kin)=6122.726 temperature=3034.068 | | Etotal =20705.581 grad(E)=106.810 E(BOND)=3133.612 E(ANGL)=5588.786 | | E(DIHE)=0.000 E(IMPR)=2360.823 E(VDW )=522.189 E(CDIH)=1120.387 | | E(NOE )=7755.543 E(PLAN)=224.241 | ------------------------------------------------------------------------------- NBONDS: found 15111 intra-atom interactions NBONDS: found 15137 intra-atom interactions NBONDS: found 15149 intra-atom interactions NBONDS: found 15179 intra-atom interactions NBONDS: found 15240 intra-atom interactions NBONDS: found 15245 intra-atom interactions NBONDS: found 15338 intra-atom interactions NBONDS: found 15403 intra-atom interactions NBONDS: found 15441 intra-atom interactions NBONDS: found 15469 intra-atom interactions NBONDS: found 15478 intra-atom interactions NBONDS: found 15423 intra-atom interactions NBONDS: found 15403 intra-atom interactions NBONDS: found 15383 intra-atom interactions NBONDS: found 15379 intra-atom interactions NBONDS: found 15443 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=25417.453 E(kin)=6637.064 temperature=3288.944 | | Etotal =18780.389 grad(E)=101.678 E(BOND)=2810.612 E(ANGL)=5163.357 | | E(DIHE)=0.000 E(IMPR)=1992.034 E(VDW )=551.623 E(CDIH)=1049.656 | | E(NOE )=7051.441 E(PLAN)=161.667 | ------------------------------------------------------------------------------- NBONDS: found 15443 intra-atom interactions NBONDS: found 15493 intra-atom interactions NBONDS: found 15511 intra-atom interactions NBONDS: found 15522 intra-atom interactions NBONDS: found 15581 intra-atom interactions NBONDS: found 15631 intra-atom interactions NBONDS: found 15645 intra-atom interactions NBONDS: found 15665 intra-atom interactions NBONDS: found 15713 intra-atom interactions NBONDS: found 15745 intra-atom interactions NBONDS: found 15764 intra-atom interactions NBONDS: found 15825 intra-atom interactions NBONDS: found 15856 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=24968.706 E(kin)=5626.966 temperature=2788.398 | | Etotal =19341.740 grad(E)=101.239 E(BOND)=3166.670 E(ANGL)=5246.845 | | E(DIHE)=0.000 E(IMPR)=1897.934 E(VDW )=575.931 E(CDIH)=1207.161 | | E(NOE )=7122.108 E(PLAN)=125.091 | ------------------------------------------------------------------------------- NBONDS: found 15833 intra-atom interactions NBONDS: found 15859 intra-atom interactions NBONDS: found 15891 intra-atom interactions NBONDS: found 15889 intra-atom interactions NBONDS: found 15942 intra-atom interactions NBONDS: found 15979 intra-atom interactions NBONDS: found 16017 intra-atom interactions NBONDS: found 16068 intra-atom interactions NBONDS: found 16082 intra-atom interactions NBONDS: found 16056 intra-atom interactions NBONDS: found 16085 intra-atom interactions NBONDS: found 16120 intra-atom interactions NBONDS: found 16149 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=24786.323 E(kin)=5863.911 temperature=2905.814 | | Etotal =18922.412 grad(E)=103.647 E(BOND)=2825.930 E(ANGL)=4847.994 | | E(DIHE)=0.000 E(IMPR)=1923.245 E(VDW )=586.987 E(CDIH)=1393.832 | | E(NOE )=7152.289 E(PLAN)=192.136 | ------------------------------------------------------------------------------- NBONDS: found 16196 intra-atom interactions NBONDS: found 16215 intra-atom interactions NBONDS: found 16245 intra-atom interactions NBONDS: found 16318 intra-atom interactions NBONDS: found 16417 intra-atom interactions NBONDS: found 16490 intra-atom interactions NBONDS: found 16548 intra-atom interactions NBONDS: found 16558 intra-atom interactions NBONDS: found 16662 intra-atom interactions NBONDS: found 16700 intra-atom interactions NBONDS: found 16698 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=24834.298 E(kin)=5854.720 temperature=2901.259 | | Etotal =18979.578 grad(E)=95.714 E(BOND)=2636.411 E(ANGL)=5149.906 | | E(DIHE)=0.000 E(IMPR)=2059.051 E(VDW )=623.957 E(CDIH)=1257.773 | | E(NOE )=7069.887 E(PLAN)=182.594 | ------------------------------------------------------------------------------- NBONDS: found 16767 intra-atom interactions NBONDS: found 16831 intra-atom interactions NBONDS: found 16845 intra-atom interactions NBONDS: found 16856 intra-atom interactions NBONDS: found 16900 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/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 15584 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=33905.551 E(kin)=6160.303 temperature=3052.689 | | Etotal =27745.248 grad(E)=191.385 E(BOND)=5517.373 E(ANGL)=9482.537 | | E(DIHE)=0.000 E(IMPR)=4372.364 E(VDW )=135.405 E(CDIH)=1340.915 | | E(NOE )=6719.839 E(PLAN)=176.816 | ------------------------------------------------------------------------------- NBONDS: found 15587 intra-atom interactions NBONDS: found 15553 intra-atom interactions NBONDS: found 15581 intra-atom interactions NBONDS: found 15547 intra-atom interactions NBONDS: found 15567 intra-atom interactions NBONDS: found 15579 intra-atom interactions NBONDS: found 15561 intra-atom interactions NBONDS: found 15643 intra-atom interactions NBONDS: found 15692 intra-atom interactions NBONDS: found 15739 intra-atom interactions NBONDS: found 15732 intra-atom interactions NBONDS: found 15826 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=29249.124 E(kin)=6488.912 temperature=3215.528 | | Etotal =22760.213 grad(E)=141.715 E(BOND)=3206.736 E(ANGL)=6712.096 | | E(DIHE)=0.000 E(IMPR)=2686.446 E(VDW )=135.859 E(CDIH)=1318.285 | | E(NOE )=8440.434 E(PLAN)=260.358 | ------------------------------------------------------------------------------- NBONDS: found 15852 intra-atom interactions NBONDS: found 15864 intra-atom interactions NBONDS: found 15880 intra-atom interactions NBONDS: found 15910 intra-atom interactions NBONDS: found 15948 intra-atom interactions NBONDS: found 15989 intra-atom interactions NBONDS: found 16040 intra-atom interactions NBONDS: found 16074 intra-atom interactions NBONDS: found 16065 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=28417.155 E(kin)=6186.009 temperature=3065.427 | | Etotal =22231.146 grad(E)=129.000 E(BOND)=2588.201 E(ANGL)=6934.276 | | E(DIHE)=0.000 E(IMPR)=2469.745 E(VDW )=139.082 E(CDIH)=1331.603 | | E(NOE )=8508.675 E(PLAN)=259.565 | ------------------------------------------------------------------------------- NBONDS: found 16107 intra-atom interactions NBONDS: found 16118 intra-atom interactions NBONDS: found 16161 intra-atom interactions NBONDS: found 16232 intra-atom interactions NBONDS: found 16219 intra-atom interactions NBONDS: found 16225 intra-atom interactions NBONDS: found 16219 intra-atom interactions NBONDS: found 16135 intra-atom interactions NBONDS: found 16151 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=28257.093 E(kin)=6192.879 temperature=3068.831 | | Etotal =22064.215 grad(E)=132.245 E(BOND)=2880.421 E(ANGL)=6757.112 | | E(DIHE)=0.000 E(IMPR)=2352.109 E(VDW )=140.972 E(CDIH)=1396.871 | | E(NOE )=8326.538 E(PLAN)=210.192 | ------------------------------------------------------------------------------- NBONDS: found 16102 intra-atom interactions NBONDS: found 16125 intra-atom interactions NBONDS: found 16146 intra-atom interactions NBONDS: found 16176 intra-atom interactions NBONDS: found 16161 intra-atom interactions NBONDS: found 16207 intra-atom interactions NBONDS: found 16279 intra-atom interactions NBONDS: found 16274 intra-atom interactions NBONDS: found 16301 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=28088.773 E(kin)=5909.606 temperature=2928.458 | | Etotal =22179.167 grad(E)=132.873 E(BOND)=2857.975 E(ANGL)=6636.882 | | E(DIHE)=0.000 E(IMPR)=2390.379 E(VDW )=148.989 E(CDIH)=1392.128 | | E(NOE )=8558.505 E(PLAN)=194.309 | ------------------------------------------------------------------------------- NBONDS: found 16274 intra-atom interactions NBONDS: found 16315 intra-atom interactions NBONDS: found 16326 intra-atom interactions NBONDS: found 16395 intra-atom interactions NBONDS: found 16480 intra-atom interactions NBONDS: found 16559 intra-atom interactions NBONDS: found 16604 intra-atom interactions NBONDS: found 16722 intra-atom interactions NBONDS: found 16829 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=28104.132 E(kin)=6460.244 temperature=3201.322 | | Etotal =21643.888 grad(E)=130.111 E(BOND)=2831.781 E(ANGL)=6357.705 | | E(DIHE)=0.000 E(IMPR)=2102.998 E(VDW )=158.244 E(CDIH)=1446.640 | | E(NOE )=8574.360 E(PLAN)=172.160 | ------------------------------------------------------------------------------- NBONDS: found 16911 intra-atom interactions NBONDS: found 16949 intra-atom interactions NBONDS: found 16999 intra-atom interactions NBONDS: found 16973 intra-atom interactions NBONDS: found 16972 intra-atom interactions NBONDS: found 17058 intra-atom interactions NBONDS: found 17092 intra-atom interactions NBONDS: found 17125 intra-atom interactions NBONDS: found 17131 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=27672.907 E(kin)=6331.044 temperature=3137.298 | | Etotal =21341.863 grad(E)=127.990 E(BOND)=2556.644 E(ANGL)=6182.686 | | E(DIHE)=0.000 E(IMPR)=2015.882 E(VDW )=168.055 E(CDIH)=1275.884 | | E(NOE )=8942.087 E(PLAN)=200.625 | ------------------------------------------------------------------------------- NBONDS: found 17137 intra-atom interactions NBONDS: found 17093 intra-atom interactions NBONDS: found 17098 intra-atom interactions NBONDS: found 17081 intra-atom interactions NBONDS: found 17173 intra-atom interactions NBONDS: found 17228 intra-atom interactions NBONDS: found 17283 intra-atom interactions NBONDS: found 17363 intra-atom interactions NBONDS: found 17413 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=27713.605 E(kin)=5940.395 temperature=2943.715 | | Etotal =21773.210 grad(E)=136.332 E(BOND)=3110.760 E(ANGL)=5854.248 | | E(DIHE)=0.000 E(IMPR)=1969.388 E(VDW )=176.425 E(CDIH)=1358.697 | | E(NOE )=9069.185 E(PLAN)=234.506 | ------------------------------------------------------------------------------- NBONDS: found 17454 intra-atom interactions NBONDS: found 17487 intra-atom interactions NBONDS: found 17623 intra-atom interactions NBONDS: found 17690 intra-atom interactions NBONDS: found 17831 intra-atom interactions NBONDS: found 17958 intra-atom interactions NBONDS: found 18028 intra-atom interactions NBONDS: found 18119 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=27445.046 E(kin)=6225.360 temperature=3084.927 | | Etotal =21219.686 grad(E)=129.412 E(BOND)=2517.821 E(ANGL)=6091.855 | | E(DIHE)=0.000 E(IMPR)=1505.095 E(VDW )=186.158 E(CDIH)=1406.570 | | E(NOE )=9226.150 E(PLAN)=286.037 | ------------------------------------------------------------------------------- NBONDS: found 18124 intra-atom interactions NBONDS: found 18151 intra-atom interactions NBONDS: found 18160 intra-atom interactions NBONDS: found 18207 intra-atom interactions NBONDS: found 18332 intra-atom interactions NBONDS: found 18496 intra-atom interactions NBONDS: found 18554 intra-atom interactions NBONDS: found 18627 intra-atom interactions NBONDS: found 18701 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=27140.302 E(kin)=6297.872 temperature=3120.860 | | Etotal =20842.430 grad(E)=130.441 E(BOND)=2975.698 E(ANGL)=6138.723 | | E(DIHE)=0.000 E(IMPR)=1378.313 E(VDW )=192.839 E(CDIH)=1458.440 | | E(NOE )=8429.170 E(PLAN)=269.247 | ------------------------------------------------------------------------------- NBONDS: found 18764 intra-atom interactions NBONDS: found 18917 intra-atom interactions NBONDS: found 18947 intra-atom interactions NBONDS: found 18943 intra-atom interactions NBONDS: found 18940 intra-atom interactions NBONDS: found 18895 intra-atom interactions NBONDS: found 18850 intra-atom interactions NBONDS: found 18854 intra-atom interactions NBONDS: found 18849 intra-atom interactions NBONDS: found 18838 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=26875.196 E(kin)=6051.395 temperature=2998.720 | | Etotal =20823.801 grad(E)=131.404 E(BOND)=2661.843 E(ANGL)=5946.397 | | E(DIHE)=0.000 E(IMPR)=1208.157 E(VDW )=194.138 E(CDIH)=1528.618 | | E(NOE )=9025.067 E(PLAN)=259.581 | ------------------------------------------------------------------------------- NBONDS: found 18930 intra-atom interactions NBONDS: found 18961 intra-atom interactions NBONDS: found 19056 intra-atom interactions NBONDS: found 19119 intra-atom interactions NBONDS: found 19174 intra-atom interactions NBONDS: found 19188 intra-atom interactions NBONDS: found 19300 intra-atom interactions NBONDS: found 19422 intra-atom interactions NBONDS: found 19498 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=26872.242 E(kin)=5824.840 temperature=2886.453 | | Etotal =21047.402 grad(E)=132.833 E(BOND)=2847.660 E(ANGL)=6022.854 | | E(DIHE)=0.000 E(IMPR)=1456.304 E(VDW )=205.140 E(CDIH)=1799.471 | | E(NOE )=8481.765 E(PLAN)=234.210 | ------------------------------------------------------------------------------- NBONDS: found 19577 intra-atom interactions NBONDS: found 19711 intra-atom interactions NBONDS: found 19776 intra-atom interactions NBONDS: found 19837 intra-atom interactions NBONDS: found 19942 intra-atom interactions NBONDS: found 20139 intra-atom interactions NBONDS: found 20199 intra-atom interactions NBONDS: found 20217 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=26897.669 E(kin)=6216.109 temperature=3080.343 | | Etotal =20681.560 grad(E)=130.928 E(BOND)=2542.863 E(ANGL)=5839.085 | | E(DIHE)=0.000 E(IMPR)=1815.783 E(VDW )=221.307 E(CDIH)=1762.675 | | E(NOE )=8322.229 E(PLAN)=177.618 | ------------------------------------------------------------------------------- NBONDS: found 20329 intra-atom interactions NBONDS: found 20359 intra-atom interactions NBONDS: found 20418 intra-atom interactions NBONDS: found 20418 intra-atom interactions NBONDS: found 20508 intra-atom interactions NBONDS: found 20541 intra-atom interactions NBONDS: found 20588 intra-atom interactions NBONDS: found 20558 intra-atom interactions NBONDS: found 20640 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=27052.831 E(kin)=6020.310 temperature=2983.316 | | Etotal =21032.521 grad(E)=126.667 E(BOND)=2694.779 E(ANGL)=6357.512 | | E(DIHE)=0.000 E(IMPR)=1543.178 E(VDW )=228.586 E(CDIH)=1518.757 | | E(NOE )=8508.762 E(PLAN)=180.947 | ------------------------------------------------------------------------------- NBONDS: found 20661 intra-atom interactions NBONDS: found 20763 intra-atom interactions NBONDS: found 20769 intra-atom interactions NBONDS: found 20816 intra-atom interactions NBONDS: found 20811 intra-atom interactions NBONDS: found 20781 intra-atom interactions NBONDS: found 20767 intra-atom interactions NBONDS: found 20760 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=27104.808 E(kin)=6170.310 temperature=3057.648 | | Etotal =20934.498 grad(E)=131.823 E(BOND)=2949.957 E(ANGL)=6326.364 | | E(DIHE)=0.000 E(IMPR)=1539.724 E(VDW )=233.663 E(CDIH)=1367.597 | | E(NOE )=8302.190 E(PLAN)=215.004 | ------------------------------------------------------------------------------- NBONDS: found 20800 intra-atom interactions NBONDS: found 20749 intra-atom interactions NBONDS: found 20695 intra-atom interactions NBONDS: found 20647 intra-atom interactions NBONDS: found 20650 intra-atom interactions NBONDS: found 20666 intra-atom interactions NBONDS: found 20652 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=26908.475 E(kin)=5855.751 temperature=2901.770 | | Etotal =21052.724 grad(E)=130.068 E(BOND)=2997.463 E(ANGL)=6443.936 | | E(DIHE)=0.000 E(IMPR)=1345.806 E(VDW )=231.086 E(CDIH)=1553.407 | | E(NOE )=8311.192 E(PLAN)=169.834 | ------------------------------------------------------------------------------- NBONDS: found 20563 intra-atom interactions NBONDS: found 20551 intra-atom interactions NBONDS: found 20569 intra-atom interactions NBONDS: found 20549 intra-atom interactions NBONDS: found 20515 intra-atom interactions NBONDS: found 20575 intra-atom interactions NBONDS: found 20541 intra-atom interactions NBONDS: found 20587 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=27144.212 E(kin)=6144.630 temperature=3044.922 | | Etotal =20999.582 grad(E)=128.354 E(BOND)=2928.758 E(ANGL)=6134.123 | | E(DIHE)=0.000 E(IMPR)=1303.470 E(VDW )=233.659 E(CDIH)=1545.900 | | E(NOE )=8671.862 E(PLAN)=181.810 | ------------------------------------------------------------------------------- NBONDS: found 20635 intra-atom interactions NBONDS: found 20753 intra-atom interactions NBONDS: found 20757 intra-atom interactions NBONDS: found 20855 intra-atom interactions NBONDS: found 20911 intra-atom interactions NBONDS: found 20912 intra-atom interactions NBONDS: found 20941 intra-atom interactions NBONDS: found 21018 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=26710.086 E(kin)=6044.288 temperature=2995.199 | | Etotal =20665.798 grad(E)=134.996 E(BOND)=2848.783 E(ANGL)=6288.510 | | E(DIHE)=0.000 E(IMPR)=1361.464 E(VDW )=242.255 E(CDIH)=1359.630 | | E(NOE )=8393.584 E(PLAN)=171.572 | ------------------------------------------------------------------------------- NBONDS: found 21086 intra-atom interactions NBONDS: found 21156 intra-atom interactions NBONDS: found 21175 intra-atom interactions NBONDS: found 21211 intra-atom interactions NBONDS: found 21208 intra-atom interactions NBONDS: found 21212 intra-atom interactions NBONDS: found 21227 intra-atom interactions NBONDS: found 21162 intra-atom interactions NBONDS: found 21134 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=26840.199 E(kin)=6234.588 temperature=3089.500 | | Etotal =20605.612 grad(E)=125.318 E(BOND)=2733.736 E(ANGL)=6261.536 | | E(DIHE)=0.000 E(IMPR)=1401.900 E(VDW )=243.458 E(CDIH)=1272.073 | | E(NOE )=8498.635 E(PLAN)=194.274 | ------------------------------------------------------------------------------- NBONDS: found 21135 intra-atom interactions NBONDS: found 21084 intra-atom interactions NBONDS: found 21067 intra-atom interactions NBONDS: found 21053 intra-atom interactions NBONDS: found 20993 intra-atom interactions NBONDS: found 20995 intra-atom interactions NBONDS: found 20859 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=26658.453 E(kin)=5923.682 temperature=2935.433 | | Etotal =20734.771 grad(E)=129.012 E(BOND)=2670.226 E(ANGL)=6257.575 | | E(DIHE)=0.000 E(IMPR)=1345.913 E(VDW )=238.424 E(CDIH)=1342.958 | | E(NOE )=8631.487 E(PLAN)=248.189 | ------------------------------------------------------------------------------- NBONDS: found 20836 intra-atom interactions NBONDS: found 20776 intra-atom interactions NBONDS: found 20788 intra-atom interactions NBONDS: found 20794 intra-atom interactions NBONDS: found 20786 intra-atom interactions NBONDS: found 20736 intra-atom interactions NBONDS: found 20699 intra-atom interactions NBONDS: found 20576 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=26722.976 E(kin)=5807.302 temperature=2877.762 | | Etotal =20915.673 grad(E)=131.376 E(BOND)=3060.602 E(ANGL)=5963.074 | | E(DIHE)=0.000 E(IMPR)=1204.894 E(VDW )=241.116 E(CDIH)=1412.349 | | E(NOE )=8787.900 E(PLAN)=245.738 | ------------------------------------------------------------------------------- NBONDS: found 20601 intra-atom interactions NBONDS: found 20574 intra-atom interactions NBONDS: found 20591 intra-atom interactions NBONDS: found 20474 intra-atom interactions NBONDS: found 20466 intra-atom interactions NBONDS: found 20453 intra-atom interactions NBONDS: found 20467 intra-atom interactions NBONDS: found 20477 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=26488.441 E(kin)=6061.744 temperature=3003.849 | | Etotal =20426.697 grad(E)=129.611 E(BOND)=2664.362 E(ANGL)=6006.068 | | E(DIHE)=0.000 E(IMPR)=1379.652 E(VDW )=234.639 E(CDIH)=1431.802 | | E(NOE )=8478.962 E(PLAN)=231.213 | ------------------------------------------------------------------------------- NBONDS: found 20431 intra-atom interactions NBONDS: found 20346 intra-atom interactions NBONDS: found 20344 intra-atom interactions NBONDS: found 20244 intra-atom interactions NBONDS: found 20114 intra-atom interactions NBONDS: found 20136 intra-atom interactions NBONDS: found 20106 intra-atom interactions NBONDS: found 20109 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=26633.647 E(kin)=5731.847 temperature=2840.371 | | Etotal =20901.800 grad(E)=133.927 E(BOND)=2782.108 E(ANGL)=6123.192 | | E(DIHE)=0.000 E(IMPR)=1431.408 E(VDW )=231.530 E(CDIH)=1609.424 | | E(NOE )=8438.844 E(PLAN)=285.294 | ------------------------------------------------------------------------------- NBONDS: found 20152 intra-atom interactions NBONDS: found 20086 intra-atom interactions NBONDS: found 20045 intra-atom interactions NBONDS: found 19981 intra-atom interactions NBONDS: found 19882 intra-atom interactions NBONDS: found 19755 intra-atom interactions NBONDS: found 19694 intra-atom interactions NBONDS: found 19726 intra-atom interactions NBONDS: found 19805 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=26714.028 E(kin)=6031.526 temperature=2988.875 | | Etotal =20682.502 grad(E)=135.113 E(BOND)=2892.830 E(ANGL)=5886.595 | | E(DIHE)=0.000 E(IMPR)=1364.594 E(VDW )=220.718 E(CDIH)=1394.512 | | E(NOE )=8596.046 E(PLAN)=327.208 | ------------------------------------------------------------------------------- NBONDS: found 19782 intra-atom interactions NBONDS: found 19817 intra-atom interactions NBONDS: found 19769 intra-atom interactions NBONDS: found 19813 intra-atom interactions NBONDS: found 19886 intra-atom interactions NBONDS: found 19970 intra-atom interactions NBONDS: found 19957 intra-atom interactions NBONDS: found 19965 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=26685.002 E(kin)=6130.837 temperature=3038.087 | | Etotal =20554.165 grad(E)=126.251 E(BOND)=2947.902 E(ANGL)=6109.021 | | E(DIHE)=0.000 E(IMPR)=1307.463 E(VDW )=231.242 E(CDIH)=1641.729 | | E(NOE )=8065.657 E(PLAN)=251.150 | ------------------------------------------------------------------------------- NBONDS: found 19988 intra-atom interactions NBONDS: found 20037 intra-atom interactions NBONDS: found 20173 intra-atom interactions NBONDS: found 20327 intra-atom interactions NBONDS: found 20400 intra-atom interactions NBONDS: found 20423 intra-atom interactions NBONDS: found 20560 intra-atom interactions NBONDS: found 20664 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=26623.160 E(kin)=6136.792 temperature=3041.038 | | Etotal =20486.367 grad(E)=126.061 E(BOND)=2937.941 E(ANGL)=5768.398 | | E(DIHE)=0.000 E(IMPR)=1203.068 E(VDW )=254.114 E(CDIH)=1934.166 | | E(NOE )=8029.181 E(PLAN)=359.501 | ------------------------------------------------------------------------------- NBONDS: found 20632 intra-atom interactions NBONDS: found 20614 intra-atom interactions NBONDS: found 20655 intra-atom interactions NBONDS: found 20716 intra-atom interactions NBONDS: found 20732 intra-atom interactions NBONDS: found 20732 intra-atom interactions NBONDS: found 20697 intra-atom interactions NBONDS: found 20554 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=26618.100 E(kin)=6086.169 temperature=3015.952 | | Etotal =20531.931 grad(E)=127.579 E(BOND)=2859.951 E(ANGL)=5629.266 | | E(DIHE)=0.000 E(IMPR)=1294.691 E(VDW )=248.831 E(CDIH)=1819.043 | | E(NOE )=8394.925 E(PLAN)=285.223 | ------------------------------------------------------------------------------- NBONDS: found 20558 intra-atom interactions NBONDS: found 20577 intra-atom interactions NBONDS: found 20580 intra-atom interactions NBONDS: found 20608 intra-atom interactions NBONDS: found 20599 intra-atom interactions NBONDS: found 20585 intra-atom interactions NBONDS: found 20606 intra-atom interactions NBONDS: found 20575 intra-atom interactions NBONDS: found 20553 intra-atom interactions NBONDS: found 20563 intra-atom interactions NBONDS: found 20549 intra-atom interactions NBONDS: found 20531 intra-atom interactions NBONDS: found 20524 intra-atom interactions NBONDS: found 20533 intra-atom interactions NBONDS: found 20522 intra-atom interactions NBONDS: found 20505 intra-atom interactions NBONDS: found 20491 intra-atom interactions NBONDS: found 20472 intra-atom interactions NBONDS: found 20473 intra-atom interactions NBONDS: found 20446 intra-atom interactions NBONDS: found 20438 intra-atom interactions NBONDS: found 20426 intra-atom interactions NBONDS: found 20453 intra-atom interactions NBONDS: found 20406 intra-atom interactions NBONDS: found 20420 intra-atom interactions NBONDS: found 20423 intra-atom interactions NBONDS: found 20437 intra-atom interactions NBONDS: found 20444 intra-atom interactions NBONDS: found 20463 intra-atom interactions NBONDS: found 20503 intra-atom interactions NBONDS: found 20514 intra-atom interactions NBONDS: found 20505 intra-atom interactions NBONDS: found 20497 intra-atom interactions NBONDS: found 20469 intra-atom interactions NBONDS: found 20493 intra-atom interactions NBONDS: found 20519 intra-atom interactions NBONDS: found 20484 intra-atom interactions NBONDS: found 20509 intra-atom interactions NBONDS: found 20511 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=37031.495 E(kin)=11276.852 temperature=5588.154 | | Etotal =25754.643 grad(E)=183.847 E(BOND)=4392.997 E(ANGL)=6503.252 | | E(DIHE)=0.000 E(IMPR)=3241.597 E(VDW )=248.552 E(CDIH)=1747.565 | | E(NOE )=9198.075 E(PLAN)=422.604 | ------------------------------------------------------------------------------- NBONDS: found 20498 intra-atom interactions NBONDS: found 20514 intra-atom interactions NBONDS: found 20501 intra-atom interactions NBONDS: found 20510 intra-atom interactions NBONDS: found 20549 intra-atom interactions NBONDS: found 20577 intra-atom interactions NBONDS: found 20554 intra-atom interactions NBONDS: found 20540 intra-atom interactions NBONDS: found 20579 intra-atom interactions NBONDS: found 20544 intra-atom interactions NBONDS: found 20537 intra-atom interactions NBONDS: found 20554 intra-atom interactions NBONDS: found 20582 intra-atom interactions NBONDS: found 20577 intra-atom interactions NBONDS: found 20583 intra-atom interactions NBONDS: found 20561 intra-atom interactions NBONDS: found 20548 intra-atom interactions NBONDS: found 20521 intra-atom interactions NBONDS: found 20542 intra-atom interactions NBONDS: found 20500 intra-atom interactions NBONDS: found 20501 intra-atom interactions NBONDS: found 20506 intra-atom interactions NBONDS: found 20468 intra-atom interactions NBONDS: found 20431 intra-atom interactions NBONDS: found 20449 intra-atom interactions NBONDS: found 20480 intra-atom interactions NBONDS: found 20510 intra-atom interactions NBONDS: found 20497 intra-atom interactions NBONDS: found 20514 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=29609.091 E(kin)=7256.640 temperature=3595.970 | | Etotal =22352.450 grad(E)=148.808 E(BOND)=2585.518 E(ANGL)=5804.267 | | E(DIHE)=0.000 E(IMPR)=2767.477 E(VDW )=246.111 E(CDIH)=1601.418 | | E(NOE )=8986.097 E(PLAN)=361.561 | ------------------------------------------------------------------------------- NBONDS: found 20463 intra-atom interactions NBONDS: found 20418 intra-atom interactions NBONDS: found 20375 intra-atom interactions NBONDS: found 20335 intra-atom interactions NBONDS: found 20298 intra-atom interactions NBONDS: found 20264 intra-atom interactions NBONDS: found 20248 intra-atom interactions NBONDS: found 20237 intra-atom interactions NBONDS: found 20223 intra-atom interactions NBONDS: found 20230 intra-atom interactions NBONDS: found 20214 intra-atom interactions NBONDS: found 20188 intra-atom interactions NBONDS: found 20212 intra-atom interactions NBONDS: found 20241 intra-atom interactions NBONDS: found 20227 intra-atom interactions NBONDS: found 20235 intra-atom interactions NBONDS: found 20225 intra-atom interactions NBONDS: found 20205 intra-atom interactions NBONDS: found 20184 intra-atom interactions NBONDS: found 20144 intra-atom interactions NBONDS: found 20122 intra-atom interactions NBONDS: found 20138 intra-atom interactions NBONDS: found 20136 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=27506.517 E(kin)=6455.875 temperature=3199.157 | | Etotal =21050.642 grad(E)=152.598 E(BOND)=3392.862 E(ANGL)=5376.236 | | E(DIHE)=0.000 E(IMPR)=2177.166 E(VDW )=237.646 E(CDIH)=1636.409 | | E(NOE )=7865.248 E(PLAN)=365.076 | ------------------------------------------------------------------------------- NBONDS: found 20097 intra-atom interactions NBONDS: found 20122 intra-atom interactions NBONDS: found 20131 intra-atom interactions NBONDS: found 20109 intra-atom interactions NBONDS: found 20070 intra-atom interactions NBONDS: found 20075 intra-atom interactions NBONDS: found 20011 intra-atom interactions NBONDS: found 19984 intra-atom interactions NBONDS: found 19952 intra-atom interactions NBONDS: found 19987 intra-atom interactions NBONDS: found 19973 intra-atom interactions NBONDS: found 19971 intra-atom interactions NBONDS: found 19938 intra-atom interactions NBONDS: found 19874 intra-atom interactions NBONDS: found 19850 intra-atom interactions NBONDS: found 19790 intra-atom interactions NBONDS: found 19791 intra-atom interactions NBONDS: found 19769 intra-atom interactions NBONDS: found 19721 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=26609.619 E(kin)=6261.053 temperature=3102.614 | | Etotal =20348.566 grad(E)=124.087 E(BOND)=2717.162 E(ANGL)=5545.715 | | E(DIHE)=0.000 E(IMPR)=1448.969 E(VDW )=227.940 E(CDIH)=1602.841 | | E(NOE )=8368.302 E(PLAN)=437.637 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/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 19721 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=41177.387 E(kin)=6261.053 temperature=3102.614 | | Etotal =34916.335 grad(E)=305.356 E(BOND)=6792.904 E(ANGL)=13864.289 | | E(DIHE)=0.000 E(IMPR)=3622.421 E(VDW )=227.940 E(CDIH)=1602.841 | | E(NOE )=8368.302 E(PLAN)=437.637 | ------------------------------------------------------------------------------- NBONDS: found 19673 intra-atom interactions NBONDS: found 19639 intra-atom interactions NBONDS: found 19720 intra-atom interactions NBONDS: found 19746 intra-atom interactions NBONDS: found 19802 intra-atom interactions NBONDS: found 19822 intra-atom interactions NBONDS: found 19806 intra-atom interactions NBONDS: found 19761 intra-atom interactions NBONDS: found 19710 intra-atom interactions NBONDS: found 19682 intra-atom interactions NBONDS: found 19693 intra-atom interactions NBONDS: found 19671 intra-atom interactions NBONDS: found 19660 intra-atom interactions NBONDS: found 19572 intra-atom interactions NBONDS: found 19541 intra-atom interactions NBONDS: found 19520 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=33378.366 E(kin)=6578.605 temperature=3259.975 | | Etotal =26799.761 grad(E)=218.813 E(BOND)=2935.531 E(ANGL)=8093.312 | | E(DIHE)=0.000 E(IMPR)=1751.640 E(VDW )=225.877 E(CDIH)=1914.100 | | E(NOE )=11380.624 E(PLAN)=498.678 | ------------------------------------------------------------------------------- NBONDS: found 19500 intra-atom interactions NBONDS: found 19416 intra-atom interactions NBONDS: found 19357 intra-atom interactions NBONDS: found 19369 intra-atom interactions NBONDS: found 19266 intra-atom interactions NBONDS: found 19193 intra-atom interactions NBONDS: found 19184 intra-atom interactions NBONDS: found 19127 intra-atom interactions NBONDS: found 19085 intra-atom interactions NBONDS: found 19027 intra-atom interactions NBONDS: found 18930 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=32059.588 E(kin)=6786.966 temperature=3363.227 | | Etotal =25272.622 grad(E)=190.378 E(BOND)=2346.424 E(ANGL)=7534.778 | | E(DIHE)=0.000 E(IMPR)=1668.423 E(VDW )=217.279 E(CDIH)=1876.048 | | E(NOE )=11112.001 E(PLAN)=517.670 | ------------------------------------------------------------------------------- NBONDS: found 18901 intra-atom interactions NBONDS: found 18959 intra-atom interactions NBONDS: found 18964 intra-atom interactions NBONDS: found 18886 intra-atom interactions NBONDS: found 18824 intra-atom interactions NBONDS: found 18770 intra-atom interactions NBONDS: found 18691 intra-atom interactions NBONDS: found 18664 intra-atom interactions NBONDS: found 18597 intra-atom interactions NBONDS: found 18603 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=31875.136 E(kin)=6168.373 temperature=3056.688 | | Etotal =25706.763 grad(E)=196.063 E(BOND)=2773.838 E(ANGL)=7551.059 | | E(DIHE)=0.000 E(IMPR)=1452.256 E(VDW )=209.108 E(CDIH)=1718.935 | | E(NOE )=11446.303 E(PLAN)=555.263 | ------------------------------------------------------------------------------- NBONDS: found 18587 intra-atom interactions NBONDS: found 18520 intra-atom interactions NBONDS: found 18517 intra-atom interactions NBONDS: found 18534 intra-atom interactions NBONDS: found 18594 intra-atom interactions NBONDS: found 18577 intra-atom interactions NBONDS: found 18662 intra-atom interactions NBONDS: found 18714 intra-atom interactions NBONDS: found 18739 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=31909.564 E(kin)=5953.093 temperature=2950.008 | | Etotal =25956.471 grad(E)=213.140 E(BOND)=2292.310 E(ANGL)=8486.775 | | E(DIHE)=0.000 E(IMPR)=1402.966 E(VDW )=212.342 E(CDIH)=1917.888 | | E(NOE )=11129.059 E(PLAN)=515.130 | ------------------------------------------------------------------------------- NBONDS: found 18760 intra-atom interactions NBONDS: found 18690 intra-atom interactions NBONDS: found 18679 intra-atom interactions NBONDS: found 18764 intra-atom interactions NBONDS: found 18820 intra-atom interactions NBONDS: found 18819 intra-atom interactions NBONDS: found 18766 intra-atom interactions NBONDS: found 18737 intra-atom interactions NBONDS: found 18727 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=31754.635 E(kin)=5970.083 temperature=2958.427 | | Etotal =25784.552 grad(E)=205.585 E(BOND)=2953.159 E(ANGL)=7864.380 | | E(DIHE)=0.000 E(IMPR)=1517.172 E(VDW )=211.282 E(CDIH)=1823.258 | | E(NOE )=10850.419 E(PLAN)=564.881 | ------------------------------------------------------------------------------- NBONDS: found 18654 intra-atom interactions NBONDS: found 18648 intra-atom interactions NBONDS: found 18527 intra-atom interactions NBONDS: found 18515 intra-atom interactions NBONDS: found 18614 intra-atom interactions NBONDS: found 18594 intra-atom interactions NBONDS: found 18624 intra-atom interactions NBONDS: found 18574 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=31565.160 E(kin)=5891.656 temperature=2919.563 | | Etotal =25673.504 grad(E)=206.111 E(BOND)=2586.797 E(ANGL)=8289.110 | | E(DIHE)=0.000 E(IMPR)=1620.931 E(VDW )=215.070 E(CDIH)=1745.959 | | E(NOE )=10660.166 E(PLAN)=555.472 | ------------------------------------------------------------------------------- NBONDS: found 18573 intra-atom interactions NBONDS: found 18608 intra-atom interactions NBONDS: found 18539 intra-atom interactions NBONDS: found 18535 intra-atom interactions NBONDS: found 18538 intra-atom interactions NBONDS: found 18508 intra-atom interactions NBONDS: found 18501 intra-atom interactions NBONDS: found 18469 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=31752.311 E(kin)=5878.149 temperature=2912.870 | | Etotal =25874.162 grad(E)=208.948 E(BOND)=2499.556 E(ANGL)=8015.522 | | E(DIHE)=0.000 E(IMPR)=1783.494 E(VDW )=215.767 E(CDIH)=1788.663 | | E(NOE )=11068.006 E(PLAN)=503.153 | ------------------------------------------------------------------------------- NBONDS: found 18516 intra-atom interactions NBONDS: found 18506 intra-atom interactions NBONDS: found 18472 intra-atom interactions NBONDS: found 18397 intra-atom interactions NBONDS: found 18348 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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 18:00:53 created by user: COOR>ATOM 1 P GUA 1 12.993 5.503 6.753 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 13.584 3.664 8.247 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 = 2.7302 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7190 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0276 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8588 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8411 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8047 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2386 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.4257 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5154 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.3086 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.6594 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.6712 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0947 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9010 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3581 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0850 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.6028 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0598 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4434 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8737 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4973 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 15504 intra-atom interactions NBONDS: found 15568 intra-atom interactions NBONDS: found 15675 intra-atom interactions NBONDS: found 15701 intra-atom interactions NBONDS: found 15795 intra-atom interactions NBONDS: found 15880 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =111540.578 grad(E)=327.008 E(BOND)=14832.547 E(VDW )=12847.623 | | E(CDIH)=4138.183 E(NOE )=79211.237 E(PLAN)=510.988 | ------------------------------------------------------------------------------- NBONDS: found 15949 intra-atom interactions NBONDS: found 15952 intra-atom interactions NBONDS: found 15876 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =57147.966 grad(E)=180.965 E(BOND)=5263.995 E(VDW )=8390.229 | | E(CDIH)=2758.554 E(NOE )=40449.555 E(PLAN)=285.632 | ------------------------------------------------------------------------------- NBONDS: found 15800 intra-atom interactions NBONDS: found 15717 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =39689.865 grad(E)=119.039 E(BOND)=1906.763 E(VDW )=5905.817 | | E(CDIH)=2051.616 E(NOE )=29615.664 E(PLAN)=210.004 | ------------------------------------------------------------------------------- NBONDS: found 15600 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =31014.468 grad(E)=104.587 E(BOND)=1595.764 E(VDW )=4007.250 | | E(CDIH)=1725.216 E(NOE )=23472.959 E(PLAN)=213.280 | ------------------------------------------------------------------------------- NBONDS: found 15483 intra-atom interactions NBONDS: found 15395 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =25823.029 grad(E)=74.447 E(BOND)=926.247 E(VDW )=2913.702 | | E(CDIH)=1597.631 E(NOE )=20156.762 E(PLAN)=228.688 | ------------------------------------------------------------------------------- NBONDS: found 15326 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =22432.703 grad(E)=55.068 E(BOND)=641.082 E(VDW )=2269.882 | | E(CDIH)=1309.372 E(NOE )=17955.695 E(PLAN)=256.673 | ------------------------------------------------------------------------------- NBONDS: found 15239 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =20089.498 grad(E)=58.503 E(BOND)=650.516 E(VDW )=1822.583 | | E(CDIH)=1099.360 E(NOE )=16262.146 E(PLAN)=254.892 | ------------------------------------------------------------------------------- NBONDS: found 15085 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0002 ----------------------- | Etotal =18328.346 grad(E)=53.512 E(BOND)=630.640 E(VDW )=1538.090 | | E(CDIH)=885.512 E(NOE )=15055.143 E(PLAN)=218.961 | ------------------------------------------------------------------------------- NBONDS: found 15021 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0002 ----------------------- | Etotal =17191.975 grad(E)=33.666 E(BOND)=401.366 E(VDW )=1453.778 | | E(CDIH)=803.043 E(NOE )=14340.192 E(PLAN)=193.595 | ------------------------------------------------------------------------------- NBONDS: found 14896 intra-atom interactions NBONDS: found 14984 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =16378.891 grad(E)=27.894 E(BOND)=368.260 E(VDW )=1431.685 | | E(CDIH)=761.775 E(NOE )=13638.364 E(PLAN)=178.807 | ------------------------------------------------------------------------------- NBONDS: found 14748 intra-atom interactions NBONDS: found 14949 intra-atom interactions NBONDS: found 14713 intra-atom interactions NBONDS: found 14936 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =16188.804 grad(E)=47.282 E(BOND)=446.570 E(VDW )=1441.098 | | E(CDIH)=1065.728 E(NOE )=13057.960 E(PLAN)=177.448 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =16197.208 grad(E)=47.485 E(BOND)=444.956 E(VDW )=1440.924 | | E(CDIH)=1067.796 E(NOE )=13066.085 E(PLAN)=177.446 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =16072.279 grad(E)=33.880 E(BOND)=444.947 E(VDW )=1440.923 | | E(CDIH)=942.827 E(NOE )=13066.136 E(PLAN)=177.446 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =16072.276 grad(E)=33.880 E(BOND)=444.947 E(VDW )=1440.923 | | E(CDIH)=942.826 E(NOE )=13066.133 E(PLAN)=177.446 | ------------------------------------------------------------------------------- %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 14913 intra-atom interactions NBONDS: found 14838 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =107565.239 grad(E)=372.734 E(BOND)=13298.510 E(ANGL)=69734.833 | | E(VDW )=3162.156 E(CDIH)=2569.286 E(NOE )=18436.335 E(PLAN)=364.119 | ------------------------------------------------------------------------------- NBONDS: found 14870 intra-atom interactions NBONDS: found 14783 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =70844.541 grad(E)=175.244 E(BOND)=5868.040 E(ANGL)=34095.517 | | E(VDW )=4070.110 E(CDIH)=3163.881 E(NOE )=23234.568 E(PLAN)=412.425 | ------------------------------------------------------------------------------- NBONDS: found 14772 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =59826.399 grad(E)=121.031 E(BOND)=3877.535 E(ANGL)=25595.353 | | E(VDW )=4012.637 E(CDIH)=3255.105 E(NOE )=22656.435 E(PLAN)=429.334 | ------------------------------------------------------------------------------- NBONDS: found 14690 intra-atom interactions NBONDS: found 14598 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =53601.329 grad(E)=91.161 E(BOND)=2926.570 E(ANGL)=20744.644 | | E(VDW )=3865.783 E(CDIH)=3457.177 E(NOE )=22125.724 E(PLAN)=481.431 | ------------------------------------------------------------------------------- NBONDS: found 14529 intra-atom interactions NBONDS: found 14425 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =50151.947 grad(E)=69.387 E(BOND)=2577.805 E(ANGL)=18485.368 | | E(VDW )=3730.225 E(CDIH)=3402.461 E(NOE )=21425.485 E(PLAN)=530.604 | ------------------------------------------------------------------------------- NBONDS: found 14342 intra-atom interactions NBONDS: found 14278 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =47123.547 grad(E)=70.824 E(BOND)=2370.049 E(ANGL)=16873.148 | | E(VDW )=3374.190 E(CDIH)=3399.650 E(NOE )=20561.203 E(PLAN)=545.307 | ------------------------------------------------------------------------------- NBONDS: found 14167 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =44849.999 grad(E)=68.660 E(BOND)=2171.974 E(ANGL)=16029.589 | | E(VDW )=2909.406 E(CDIH)=3460.916 E(NOE )=19727.488 E(PLAN)=550.626 | ------------------------------------------------------------------------------- NBONDS: found 14113 intra-atom interactions NBONDS: found 14003 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =42716.728 grad(E)=58.993 E(BOND)=2125.117 E(ANGL)=15381.332 | | E(VDW )=2582.068 E(CDIH)=3325.122 E(NOE )=18764.041 E(PLAN)=539.048 | ------------------------------------------------------------------------------- NBONDS: found 13952 intra-atom interactions NBONDS: found 13876 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =40582.006 grad(E)=50.320 E(BOND)=1832.743 E(ANGL)=14514.528 | | E(VDW )=2300.793 E(CDIH)=3178.240 E(NOE )=18225.302 E(PLAN)=530.400 | ------------------------------------------------------------------------------- NBONDS: found 13775 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =38646.816 grad(E)=72.586 E(BOND)=1886.328 E(ANGL)=13306.674 | | E(VDW )=2151.936 E(CDIH)=2949.207 E(NOE )=17821.160 E(PLAN)=531.511 | ------------------------------------------------------------------------------- NBONDS: found 13712 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =36723.010 grad(E)=44.834 E(BOND)=1588.443 E(ANGL)=12222.209 | | E(VDW )=2027.434 E(CDIH)=2876.946 E(NOE )=17465.428 E(PLAN)=542.551 | ------------------------------------------------------------------------------- NBONDS: found 13718 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =35173.373 grad(E)=40.323 E(BOND)=1455.704 E(ANGL)=11517.608 | | E(VDW )=2009.994 E(CDIH)=2785.051 E(NOE )=16843.284 E(PLAN)=561.732 | ------------------------------------------------------------------------------- NBONDS: found 13703 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =34089.532 grad(E)=42.585 E(BOND)=1362.582 E(ANGL)=11320.572 | | E(VDW )=1924.874 E(CDIH)=2734.749 E(NOE )=16212.927 E(PLAN)=533.828 | ------------------------------------------------------------------------------- NBONDS: found 13688 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =33308.745 grad(E)=32.623 E(BOND)=1260.864 E(ANGL)=11227.843 | | E(VDW )=1835.794 E(CDIH)=2672.913 E(NOE )=15797.051 E(PLAN)=514.280 | ------------------------------------------------------------------------------- NBONDS: found 13689 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =32707.417 grad(E)=25.754 E(BOND)=1207.863 E(ANGL)=11130.557 | | E(VDW )=1722.648 E(CDIH)=2615.193 E(NOE )=15516.736 E(PLAN)=514.420 | ------------------------------------------------------------------------------- NBONDS: found 13649 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =32306.506 grad(E)=26.375 E(BOND)=1177.363 E(ANGL)=11004.757 | | E(VDW )=1670.965 E(CDIH)=2592.719 E(NOE )=15333.470 E(PLAN)=527.232 | ------------------------------------------------------------------------------- NBONDS: found 13661 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =31993.117 grad(E)=21.395 E(BOND)=1178.918 E(ANGL)=10931.437 | | E(VDW )=1611.122 E(CDIH)=2579.491 E(NOE )=15159.506 E(PLAN)=532.643 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =31659.276 grad(E)=23.647 E(BOND)=1120.943 E(ANGL)=10770.948 | | E(VDW )=1630.661 E(CDIH)=2564.693 E(NOE )=15037.301 E(PLAN)=534.731 | ------------------------------------------------------------------------------- NBONDS: found 13611 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =31307.878 grad(E)=23.461 E(BOND)=1128.682 E(ANGL)=10695.500 | | E(VDW )=1560.598 E(CDIH)=2549.841 E(NOE )=14853.475 E(PLAN)=519.781 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =30912.528 grad(E)=24.889 E(BOND)=1144.162 E(ANGL)=10609.228 | | E(VDW )=1422.129 E(CDIH)=2504.658 E(NOE )=14734.939 E(PLAN)=497.411 | ------------------------------------------------------------------------------- NBONDS: found 13486 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =30416.879 grad(E)=26.071 E(BOND)=1124.081 E(ANGL)=10445.979 | | E(VDW )=1337.721 E(CDIH)=2443.430 E(NOE )=14596.922 E(PLAN)=468.747 | ------------------------------------------------------------------------------- NBONDS: found 13373 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =29805.236 grad(E)=32.314 E(BOND)=1107.163 E(ANGL)=10174.431 | | E(VDW )=1203.348 E(CDIH)=2389.894 E(NOE )=14481.440 E(PLAN)=448.960 | ------------------------------------------------------------------------------- NBONDS: found 13268 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =29390.428 grad(E)=26.921 E(BOND)=1075.490 E(ANGL)=9934.274 | | E(VDW )=1202.732 E(CDIH)=2351.312 E(NOE )=14376.979 E(PLAN)=449.642 | ------------------------------------------------------------------------------- NBONDS: found 13204 intra-atom interactions NBONDS: found 13122 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =28713.931 grad(E)=36.461 E(BOND)=1019.443 E(ANGL)=9343.451 | | E(VDW )=1296.467 E(CDIH)=2266.192 E(NOE )=14340.255 E(PLAN)=448.124 | ------------------------------------------------------------------------------- NBONDS: found 13125 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =27867.096 grad(E)=45.440 E(BOND)=936.524 E(ANGL)=8977.874 | | E(VDW )=1311.309 E(CDIH)=2239.158 E(NOE )=13968.217 E(PLAN)=434.014 | ------------------------------------------------------------------------------- --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =27218.763 grad(E)=30.788 E(BOND)=933.758 E(ANGL)=8791.330 | | E(VDW )=1285.376 E(CDIH)=2222.209 E(NOE )=13584.384 E(PLAN)=401.705 | ------------------------------------------------------------------------------- NBONDS: found 13027 intra-atom interactions NBONDS: found 12998 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =26249.784 grad(E)=41.953 E(BOND)=832.443 E(ANGL)=8534.426 | | E(VDW )=1371.033 E(CDIH)=2236.564 E(NOE )=12900.902 E(PLAN)=374.416 | ------------------------------------------------------------------------------- NBONDS: found 12951 intra-atom interactions NBONDS: found 12971 intra-atom interactions --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =25255.074 grad(E)=41.664 E(BOND)=812.106 E(ANGL)=8290.967 | | E(VDW )=1373.890 E(CDIH)=2235.169 E(NOE )=12186.172 E(PLAN)=356.769 | ------------------------------------------------------------------------------- --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =24662.249 grad(E)=31.680 E(BOND)=718.253 E(ANGL)=8115.028 | | E(VDW )=1390.315 E(CDIH)=2237.220 E(NOE )=11839.908 E(PLAN)=361.526 | ------------------------------------------------------------------------------- NBONDS: found 12901 intra-atom interactions --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =24026.249 grad(E)=33.769 E(BOND)=754.578 E(ANGL)=8057.434 | | E(VDW )=1341.926 E(CDIH)=2207.667 E(NOE )=11313.792 E(PLAN)=350.852 | ------------------------------------------------------------------------------- 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= 0.172926558E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00001 velocity [A/ps] : 0.13499 -0.08610 -0.03998 ang. mom. [amu A/ps] :-133064.80694 620.73447 20961.18620 kin. ener. [Kcal/mol] : 2.20328 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00001 velocity [A/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 12837 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=28651.438 E(kin)=6076.290 temperature=3011.057 | | Etotal =22575.148 grad(E)=74.947 E(BOND)=75.458 E(ANGL)=805.743 | | E(DIHE)=0.000 E(IMPR)=6479.709 E(VDW )=1341.926 E(CDIH)=2207.667 | | E(NOE )=11313.792 E(PLAN)=350.852 | ------------------------------------------------------------------------------- NBONDS: found 12841 intra-atom interactions NBONDS: found 12809 intra-atom interactions NBONDS: found 12793 intra-atom interactions NBONDS: found 12771 intra-atom interactions NBONDS: found 12769 intra-atom interactions NBONDS: found 12677 intra-atom interactions NBONDS: found 12601 intra-atom interactions NBONDS: found 12550 intra-atom interactions NBONDS: found 12484 intra-atom interactions NBONDS: found 12384 intra-atom interactions NBONDS: found 12302 intra-atom interactions NBONDS: found 12313 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=25588.026 E(kin)=7384.050 temperature=3659.107 | | Etotal =18203.977 grad(E)=71.009 E(BOND)=2561.795 E(ANGL)=4134.151 | | E(DIHE)=0.000 E(IMPR)=3071.533 E(VDW )=579.274 E(CDIH)=1347.198 | | E(NOE )=6268.537 E(PLAN)=241.489 | ------------------------------------------------------------------------------- NBONDS: found 12257 intra-atom interactions NBONDS: found 12196 intra-atom interactions NBONDS: found 12149 intra-atom interactions NBONDS: found 12087 intra-atom interactions NBONDS: found 11989 intra-atom interactions NBONDS: found 11960 intra-atom interactions NBONDS: found 11883 intra-atom interactions NBONDS: found 11790 intra-atom interactions NBONDS: found 11710 intra-atom interactions NBONDS: found 11652 intra-atom interactions NBONDS: found 11564 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=21297.910 E(kin)=7376.056 temperature=3655.145 | | Etotal =13921.854 grad(E)=62.493 E(BOND)=2072.015 E(ANGL)=3908.471 | | E(DIHE)=0.000 E(IMPR)=2095.448 E(VDW )=355.864 E(CDIH)=1155.332 | | E(NOE )=4232.354 E(PLAN)=102.370 | -----------