X-PLOR: V3.840 user: on: Alpha/OSF at: 16-Aug-96 17:45:38 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=96691.5002746582 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 17:44:42 created by user: COOR>ATOM 1 P GUA 1 11.872 3.941 8.682 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 11.876 4.996 9.328 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 = 2.4084 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7230 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2213 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2011 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0406 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6138 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5751 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1476 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9032 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.4288 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.5009 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.5153 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.4300 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8438 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2300 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4230 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.7597 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8291 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8527 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2004 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7306 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 14683 intra-atom interactions NBONDS: found 14757 intra-atom interactions NBONDS: found 14928 intra-atom interactions NBONDS: found 15033 intra-atom interactions NBONDS: found 15198 intra-atom interactions NBONDS: found 15401 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =115932.740 grad(E)=318.150 E(BOND)=11538.494 E(VDW )=9650.430 | | E(CDIH)=4989.291 E(NOE )=89090.531 E(PLAN)=663.995 | ------------------------------------------------------------------------------- NBONDS: found 15547 intra-atom interactions NBONDS: found 15599 intra-atom interactions NBONDS: found 15640 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =65396.482 grad(E)=147.776 E(BOND)=4124.615 E(VDW )=8156.915 | | E(CDIH)=3480.234 E(NOE )=49192.771 E(PLAN)=441.947 | ------------------------------------------------------------------------------- NBONDS: found 15756 intra-atom interactions NBONDS: found 15845 intra-atom interactions NBONDS: found 15883 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =48712.284 grad(E)=179.027 E(BOND)=3389.988 E(VDW )=6702.727 | | E(CDIH)=2987.070 E(NOE )=35369.538 E(PLAN)=262.961 | ------------------------------------------------------------------------------- NBONDS: found 15889 intra-atom interactions NBONDS: found 15865 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =38263.861 grad(E)=102.252 E(BOND)=1682.263 E(VDW )=4780.777 | | E(CDIH)=2648.434 E(NOE )=28904.711 E(PLAN)=247.676 | ------------------------------------------------------------------------------- NBONDS: found 15846 intra-atom interactions NBONDS: found 15795 intra-atom interactions NBONDS: found 15880 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =33361.893 grad(E)=94.515 E(BOND)=1296.646 E(VDW )=3958.180 | | E(CDIH)=2735.210 E(NOE )=25082.246 E(PLAN)=289.612 | ------------------------------------------------------------------------------- NBONDS: found 15762 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =28375.980 grad(E)=91.354 E(BOND)=1251.499 E(VDW )=2844.118 | | E(CDIH)=2676.811 E(NOE )=21280.472 E(PLAN)=323.080 | ------------------------------------------------------------------------------- NBONDS: found 15669 intra-atom interactions NBONDS: found 15585 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =24691.267 grad(E)=63.696 E(BOND)=736.223 E(VDW )=2230.302 | | E(CDIH)=2524.408 E(NOE )=18933.137 E(PLAN)=267.197 | ------------------------------------------------------------------------------- NBONDS: found 15538 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =22274.453 grad(E)=46.028 E(BOND)=636.213 E(VDW )=1951.124 | | E(CDIH)=2105.963 E(NOE )=17354.414 E(PLAN)=226.738 | ------------------------------------------------------------------------------- NBONDS: found 15494 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =20464.380 grad(E)=52.694 E(BOND)=783.134 E(VDW )=1695.647 | | E(CDIH)=1883.427 E(NOE )=15895.171 E(PLAN)=207.002 | ------------------------------------------------------------------------------- NBONDS: found 15374 intra-atom interactions NBONDS: found 15312 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =18377.911 grad(E)=48.475 E(BOND)=612.724 E(VDW )=1651.181 | | E(CDIH)=1729.295 E(NOE )=14203.297 E(PLAN)=181.414 | ------------------------------------------------------------------------------- NBONDS: found 15190 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =16813.082 grad(E)=30.342 E(BOND)=403.383 E(VDW )=1374.337 | | E(CDIH)=1833.404 E(NOE )=13029.361 E(PLAN)=172.597 | ------------------------------------------------------------------------------- NBONDS: found 15178 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =16185.403 grad(E)=31.024 E(BOND)=306.872 E(VDW )=1194.025 | | E(CDIH)=1907.782 E(NOE )=12603.030 E(PLAN)=173.694 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =16081.171 grad(E)=30.592 E(BOND)=306.785 E(VDW )=1194.277 | | E(CDIH)=1802.656 E(NOE )=12603.757 E(PLAN)=173.695 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =16081.025 grad(E)=30.594 E(BOND)=306.795 E(VDW )=1194.246 | | E(CDIH)=1802.623 E(NOE )=12603.666 E(PLAN)=173.695 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =16081.025 grad(E)=30.594 E(BOND)=306.795 E(VDW )=1194.246 | | E(CDIH)=1802.623 E(NOE )=12603.666 E(PLAN)=173.695 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =16081.025 grad(E)=30.594 E(BOND)=306.795 E(VDW )=1194.246 | | E(CDIH)=1802.623 E(NOE )=12603.666 E(PLAN)=173.695 | ------------------------------------------------------------------------------- %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 15186 intra-atom interactions NBONDS: found 15152 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =109513.233 grad(E)=357.597 E(BOND)=15169.462 E(ANGL)=70212.206 | | E(VDW )=3392.187 E(CDIH)=3599.320 E(NOE )=16854.255 E(PLAN)=285.802 | ------------------------------------------------------------------------------- NBONDS: found 15062 intra-atom interactions NBONDS: found 15016 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =74645.994 grad(E)=155.327 E(BOND)=4702.492 E(ANGL)=41156.537 | | E(VDW )=3927.004 E(CDIH)=4100.065 E(NOE )=20366.523 E(PLAN)=393.373 | ------------------------------------------------------------------------------- NBONDS: found 14971 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =61918.611 grad(E)=128.737 E(BOND)=3366.138 E(ANGL)=28593.426 | | E(VDW )=3573.513 E(CDIH)=3980.033 E(NOE )=21971.154 E(PLAN)=434.346 | ------------------------------------------------------------------------------- NBONDS: found 14872 intra-atom interactions NBONDS: found 14765 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =54939.883 grad(E)=107.273 E(BOND)=2604.531 E(ANGL)=22258.468 | | E(VDW )=3242.460 E(CDIH)=3899.127 E(NOE )=22474.867 E(PLAN)=460.431 | ------------------------------------------------------------------------------- NBONDS: found 14689 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =49791.317 grad(E)=98.732 E(BOND)=2238.341 E(ANGL)=18612.580 | | E(VDW )=2773.385 E(CDIH)=3947.666 E(NOE )=21795.689 E(PLAN)=423.656 | ------------------------------------------------------------------------------- NBONDS: found 14632 intra-atom interactions NBONDS: found 14551 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =45463.350 grad(E)=63.388 E(BOND)=1916.191 E(ANGL)=16202.073 | | E(VDW )=2579.350 E(CDIH)=3932.366 E(NOE )=20454.985 E(PLAN)=378.385 | ------------------------------------------------------------------------------- NBONDS: found 14477 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =42392.669 grad(E)=58.103 E(BOND)=1812.713 E(ANGL)=14559.579 | | E(VDW )=2575.510 E(CDIH)=3984.084 E(NOE )=19105.490 E(PLAN)=355.292 | ------------------------------------------------------------------------------- NBONDS: found 14379 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =40329.161 grad(E)=59.453 E(BOND)=1665.607 E(ANGL)=13372.477 | | E(VDW )=2436.925 E(CDIH)=3781.112 E(NOE )=18714.421 E(PLAN)=358.620 | ------------------------------------------------------------------------------- NBONDS: found 14225 intra-atom interactions NBONDS: found 14043 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =37082.277 grad(E)=79.756 E(BOND)=1553.058 E(ANGL)=10397.840 | | E(VDW )=2115.306 E(CDIH)=3460.814 E(NOE )=19176.917 E(PLAN)=378.341 | ------------------------------------------------------------------------------- NBONDS: found 13991 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =34502.770 grad(E)=52.753 E(BOND)=1391.149 E(ANGL)=9097.475 | | E(VDW )=1922.145 E(CDIH)=3377.593 E(NOE )=18332.689 E(PLAN)=381.718 | ------------------------------------------------------------------------------- NBONDS: found 13923 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =33182.540 grad(E)=44.835 E(BOND)=1222.439 E(ANGL)=8751.833 | | E(VDW )=1734.009 E(CDIH)=3358.528 E(NOE )=17738.286 E(PLAN)=377.445 | ------------------------------------------------------------------------------- NBONDS: found 13887 intra-atom interactions NBONDS: found 13829 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =31934.030 grad(E)=53.076 E(BOND)=1273.779 E(ANGL)=8176.755 | | E(VDW )=1486.967 E(CDIH)=3318.810 E(NOE )=17300.196 E(PLAN)=377.523 | ------------------------------------------------------------------------------- NBONDS: found 13749 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =30106.242 grad(E)=39.384 E(BOND)=1139.854 E(ANGL)=6814.831 | | E(VDW )=1381.742 E(CDIH)=3308.612 E(NOE )=17086.820 E(PLAN)=374.382 | ------------------------------------------------------------------------------- NBONDS: found 13677 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =29246.006 grad(E)=34.837 E(BOND)=1043.454 E(ANGL)=6484.108 | | E(VDW )=1324.597 E(CDIH)=3315.693 E(NOE )=16718.092 E(PLAN)=360.062 | ------------------------------------------------------------------------------- NBONDS: found 13616 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =28453.304 grad(E)=41.998 E(BOND)=1075.075 E(ANGL)=6331.874 | | E(VDW )=1218.647 E(CDIH)=3352.308 E(NOE )=16139.541 E(PLAN)=335.859 | ------------------------------------------------------------------------------- NBONDS: found 13515 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =27728.677 grad(E)=41.051 E(BOND)=1027.419 E(ANGL)=6240.433 | | E(VDW )=1077.514 E(CDIH)=3365.590 E(NOE )=15690.720 E(PLAN)=327.001 | ------------------------------------------------------------------------------- NBONDS: found 13397 intra-atom interactions NBONDS: found 13305 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =27020.350 grad(E)=34.438 E(BOND)=1024.468 E(ANGL)=6105.002 | | E(VDW )=916.964 E(CDIH)=3342.881 E(NOE )=15296.712 E(PLAN)=334.322 | ------------------------------------------------------------------------------- NBONDS: found 13154 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =25996.855 grad(E)=39.775 E(BOND)=1065.962 E(ANGL)=5593.783 | | E(VDW )=803.418 E(CDIH)=3168.605 E(NOE )=15019.206 E(PLAN)=345.880 | ------------------------------------------------------------------------------- NBONDS: found 13044 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =25153.581 grad(E)=39.663 E(BOND)=1019.057 E(ANGL)=5190.047 | | E(VDW )=763.051 E(CDIH)=3045.328 E(NOE )=14795.118 E(PLAN)=340.980 | ------------------------------------------------------------------------------- NBONDS: found 12995 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =24383.088 grad(E)=31.369 E(BOND)=960.163 E(ANGL)=5003.336 | | E(VDW )=786.851 E(CDIH)=3001.909 E(NOE )=14299.469 E(PLAN)=331.360 | ------------------------------------------------------------------------------- NBONDS: found 12864 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =23854.586 grad(E)=28.268 E(BOND)=863.239 E(ANGL)=4684.342 | | E(VDW )=805.747 E(CDIH)=3043.911 E(NOE )=14129.759 E(PLAN)=327.588 | ------------------------------------------------------------------------------- --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =23550.990 grad(E)=20.330 E(BOND)=845.633 E(ANGL)=4584.327 | | E(VDW )=808.616 E(CDIH)=3019.966 E(NOE )=13965.899 E(PLAN)=326.549 | ------------------------------------------------------------------------------- NBONDS: found 12756 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =23325.433 grad(E)=17.855 E(BOND)=838.770 E(ANGL)=4582.931 | | E(VDW )=791.698 E(CDIH)=2994.993 E(NOE )=13790.721 E(PLAN)=326.319 | ------------------------------------------------------------------------------- --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =23121.584 grad(E)=18.135 E(BOND)=832.908 E(ANGL)=4583.113 | | E(VDW )=749.243 E(CDIH)=2986.872 E(NOE )=13642.461 E(PLAN)=326.988 | ------------------------------------------------------------------------------- NBONDS: found 12627 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =22936.247 grad(E)=18.605 E(BOND)=814.996 E(ANGL)=4562.188 | | E(VDW )=719.327 E(CDIH)=2962.823 E(NOE )=13545.558 E(PLAN)=331.354 | ------------------------------------------------------------------------------- --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =22776.108 grad(E)=16.373 E(BOND)=810.470 E(ANGL)=4497.372 | | E(VDW )=722.893 E(CDIH)=2929.204 E(NOE )=13479.829 E(PLAN)=336.340 | ------------------------------------------------------------------------------- NBONDS: found 12488 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =22586.819 grad(E)=19.047 E(BOND)=805.309 E(ANGL)=4428.894 | | E(VDW )=750.804 E(CDIH)=2899.835 E(NOE )=13357.652 E(PLAN)=344.323 | ------------------------------------------------------------------------------- NBONDS: found 12388 intra-atom interactions --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =22343.946 grad(E)=18.798 E(BOND)=815.365 E(ANGL)=4367.989 | | E(VDW )=738.553 E(CDIH)=2826.016 E(NOE )=13232.205 E(PLAN)=363.818 | ------------------------------------------------------------------------------- NBONDS: found 12291 intra-atom interactions NBONDS: found 12206 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =22127.164 grad(E)=21.194 E(BOND)=808.413 E(ANGL)=4296.303 | | E(VDW )=667.923 E(CDIH)=2780.442 E(NOE )=13200.215 E(PLAN)=373.869 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =21946.404 grad(E)=17.284 E(BOND)=784.630 E(ANGL)=4266.775 | | E(VDW )=614.898 E(CDIH)=2743.923 E(NOE )=13157.118 E(PLAN)=379.060 | ------------------------------------------------------------------------------- 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= 0.133044450E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 velocity [A/ps] : 0.07329 0.02887 0.10971 ang. mom. [amu A/ps] :-101925.41554 -23365.07984 67011.09665 kin. ener. [Kcal/mol] : 1.47571 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 velocity [A/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 12122 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=34433.839 E(kin)=6060.483 temperature=3003.224 | | Etotal =28373.356 grad(E)=84.108 E(BOND)=78.463 E(ANGL)=426.678 | | E(DIHE)=0.000 E(IMPR)=10973.216 E(VDW )=614.898 E(CDIH)=2743.923 | | E(NOE )=13157.118 E(PLAN)=379.060 | ------------------------------------------------------------------------------- NBONDS: found 12138 intra-atom interactions NBONDS: found 12132 intra-atom interactions NBONDS: found 12090 intra-atom interactions NBONDS: found 12075 intra-atom interactions NBONDS: found 12063 intra-atom interactions NBONDS: found 12050 intra-atom interactions NBONDS: found 12044 intra-atom interactions NBONDS: found 12046 intra-atom interactions NBONDS: found 12051 intra-atom interactions NBONDS: found 12076 intra-atom interactions NBONDS: found 12083 intra-atom interactions NBONDS: found 12066 intra-atom interactions NBONDS: found 12050 intra-atom interactions NBONDS: found 12032 intra-atom interactions NBONDS: found 12063 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=30909.538 E(kin)=6837.818 temperature=3388.426 | | Etotal =24071.720 grad(E)=70.764 E(BOND)=2897.521 E(ANGL)=4410.489 | | E(DIHE)=0.000 E(IMPR)=6310.608 E(VDW )=601.624 E(CDIH)=1643.935 | | E(NOE )=7928.942 E(PLAN)=278.602 | ------------------------------------------------------------------------------- NBONDS: found 12054 intra-atom interactions NBONDS: found 12116 intra-atom interactions NBONDS: found 12099 intra-atom interactions NBONDS: found 12054 intra-atom interactions NBONDS: found 11997 intra-atom interactions NBONDS: found 12021 intra-atom interactions NBONDS: found 11977 intra-atom interactions NBONDS: found 11963 intra-atom interactions NBONDS: found 11976 intra-atom interactions NBONDS: found 11919 intra-atom interactions NBONDS: found 11911 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=29090.642 E(kin)=6296.133 temperature=3119.999 | | Etotal =22794.509 grad(E)=69.612 E(BOND)=2704.113 E(ANGL)=4896.590 | | E(DIHE)=0.000 E(IMPR)=5483.745 E(VDW )=648.048 E(CDIH)=1433.122 | | E(NOE )=7389.075 E(PLAN)=239.815 | ------------------------------------------------------------------------------- NBONDS: found 11910 intra-atom interactions NBONDS: found 11853 intra-atom interactions NBONDS: found 11781 intra-atom interactions NBONDS: found 11766 intra-atom interactions NBONDS: found 11681 intra-atom interactions NBONDS: found 11636 intra-atom interactions NBONDS: found 11637 intra-atom interactions NBONDS: found 11633 intra-atom interactions NBONDS: found 11613 intra-atom interactions NBONDS: found 11588 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=27989.058 E(kin)=6457.027 temperature=3199.728 | | Etotal =21532.031 grad(E)=66.632 E(BOND)=2887.760 E(ANGL)=4682.580 | | E(DIHE)=0.000 E(IMPR)=5118.102 E(VDW )=393.097 E(CDIH)=1178.932 | | E(NOE )=7095.420 E(PLAN)=176.140 | ------------------------------------------------------------------------------- NBONDS: found 11580 intra-atom interactions NBONDS: found 11587 intra-atom interactions NBONDS: found 11597 intra-atom interactions NBONDS: found 11595 intra-atom interactions NBONDS: found 11630 intra-atom interactions NBONDS: found 11628 intra-atom interactions NBONDS: found 11681 intra-atom interactions NBONDS: found 11718 intra-atom interactions NBONDS: found 11738 intra-atom interactions NBONDS: found 11687 intra-atom interactions NBONDS: found 11726 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=26879.048 E(kin)=6119.322 temperature=3032.381 | | Etotal =20759.726 grad(E)=70.007 E(BOND)=2712.246 E(ANGL)=4651.143 | | E(DIHE)=0.000 E(IMPR)=4824.484 E(VDW )=411.873 E(CDIH)=1053.955 | | E(NOE )=6852.494 E(PLAN)=253.531 | ------------------------------------------------------------------------------- NBONDS: found 11788 intra-atom interactions NBONDS: found 11811 intra-atom interactions NBONDS: found 11886 intra-atom interactions NBONDS: found 11924 intra-atom interactions NBONDS: found 11997 intra-atom interactions NBONDS: found 12055 intra-atom interactions NBONDS: found 12055 intra-atom interactions NBONDS: found 12103 intra-atom interactions NBONDS: found 12082 intra-atom interactions NBONDS: found 12102 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=26090.976 E(kin)=6191.671 temperature=3068.233 | | Etotal =19899.305 grad(E)=67.951 E(BOND)=2533.636 E(ANGL)=4062.358 | | E(DIHE)=0.000 E(IMPR)=4833.889 E(VDW )=466.257 E(CDIH)=1153.495 | | E(NOE )=6614.071 E(PLAN)=235.599 | ------------------------------------------------------------------------------- NBONDS: found 12130 intra-atom interactions NBONDS: found 12236 intra-atom interactions NBONDS: found 12250 intra-atom interactions NBONDS: found 12252 intra-atom interactions NBONDS: found 12254 intra-atom interactions NBONDS: found 12244 intra-atom interactions NBONDS: found 12248 intra-atom interactions NBONDS: found 12224 intra-atom interactions NBONDS: found 12242 intra-atom interactions NBONDS: found 12277 intra-atom interactions NBONDS: found 12343 intra-atom interactions NBONDS: found 12366 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=25849.723 E(kin)=6321.658 temperature=3132.647 | | Etotal =19528.066 grad(E)=66.663 E(BOND)=2674.257 E(ANGL)=4016.949 | | E(DIHE)=0.000 E(IMPR)=4697.574 E(VDW )=479.285 E(CDIH)=1097.601 | | E(NOE )=6318.890 E(PLAN)=243.509 | ------------------------------------------------------------------------------- NBONDS: found 12405 intra-atom interactions NBONDS: found 12402 intra-atom interactions NBONDS: found 12328 intra-atom interactions NBONDS: found 12293 intra-atom interactions NBONDS: found 12284 intra-atom interactions NBONDS: found 12305 intra-atom interactions NBONDS: found 12327 intra-atom interactions NBONDS: found 12301 intra-atom interactions NBONDS: found 12293 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=25662.204 E(kin)=6075.064 temperature=3010.449 | | Etotal =19587.140 grad(E)=67.983 E(BOND)=2572.514 E(ANGL)=4058.319 | | E(DIHE)=0.000 E(IMPR)=4717.134 E(VDW )=445.626 E(CDIH)=1046.305 | | E(NOE )=6571.488 E(PLAN)=175.754 | ------------------------------------------------------------------------------- NBONDS: found 12276 intra-atom interactions NBONDS: found 12307 intra-atom interactions NBONDS: found 12280 intra-atom interactions NBONDS: found 12256 intra-atom interactions NBONDS: found 12320 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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] : 0.00000 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 velocity [A/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 12328 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=36388.109 E(kin)=6076.272 temperature=3011.048 | | Etotal =30311.837 grad(E)=125.133 E(BOND)=4873.462 E(ANGL)=7627.229 | | E(DIHE)=0.000 E(IMPR)=9793.569 E(VDW )=358.308 E(CDIH)=1105.371 | | E(NOE )=6337.326 E(PLAN)=216.574 | ------------------------------------------------------------------------------- NBONDS: found 12363 intra-atom interactions NBONDS: found 12375 intra-atom interactions NBONDS: found 12403 intra-atom interactions NBONDS: found 12390 intra-atom interactions NBONDS: found 12456 intra-atom interactions NBONDS: found 12442 intra-atom interactions NBONDS: found 12437 intra-atom interactions NBONDS: found 12436 intra-atom interactions NBONDS: found 12402 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=31989.556 E(kin)=6788.187 temperature=3363.832 | | Etotal =25201.369 grad(E)=89.779 E(BOND)=2726.045 E(ANGL)=5120.571 | | E(DIHE)=0.000 E(IMPR)=7967.094 E(VDW )=427.160 E(CDIH)=1225.343 | | E(NOE )=7390.298 E(PLAN)=344.858 | ------------------------------------------------------------------------------- NBONDS: found 12401 intra-atom interactions NBONDS: found 12412 intra-atom interactions NBONDS: found 12349 intra-atom interactions NBONDS: found 12326 intra-atom interactions NBONDS: found 12279 intra-atom interactions NBONDS: found 12273 intra-atom interactions NBONDS: found 12252 intra-atom interactions NBONDS: found 12272 intra-atom interactions NBONDS: found 12237 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=31174.352 E(kin)=6285.136 temperature=3114.549 | | Etotal =24889.215 grad(E)=89.994 E(BOND)=2727.550 E(ANGL)=5366.886 | | E(DIHE)=0.000 E(IMPR)=7658.637 E(VDW )=550.556 E(CDIH)=1327.440 | | E(NOE )=6868.799 E(PLAN)=389.347 | ------------------------------------------------------------------------------- NBONDS: found 12263 intra-atom interactions NBONDS: found 12246 intra-atom interactions NBONDS: found 12236 intra-atom interactions NBONDS: found 12283 intra-atom interactions NBONDS: found 12283 intra-atom interactions NBONDS: found 12226 intra-atom interactions NBONDS: found 12225 intra-atom interactions NBONDS: found 12251 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=30513.948 E(kin)=6268.208 temperature=3106.160 | | Etotal =24245.740 grad(E)=88.098 E(BOND)=2421.546 E(ANGL)=4932.615 | | E(DIHE)=0.000 E(IMPR)=7830.115 E(VDW )=416.370 E(CDIH)=1295.806 | | E(NOE )=7082.787 E(PLAN)=266.502 | ------------------------------------------------------------------------------- NBONDS: found 12227 intra-atom interactions NBONDS: found 12302 intra-atom interactions NBONDS: found 12374 intra-atom interactions NBONDS: found 12475 intra-atom interactions NBONDS: found 12598 intra-atom interactions NBONDS: found 12683 intra-atom interactions NBONDS: found 12788 intra-atom interactions NBONDS: found 12835 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=30150.805 E(kin)=6034.869 temperature=2990.531 | | Etotal =24115.936 grad(E)=89.285 E(BOND)=2403.545 E(ANGL)=5264.267 | | E(DIHE)=0.000 E(IMPR)=7754.144 E(VDW )=587.806 E(CDIH)=1393.567 | | E(NOE )=6421.703 E(PLAN)=290.904 | ------------------------------------------------------------------------------- NBONDS: found 12915 intra-atom interactions NBONDS: found 12936 intra-atom interactions NBONDS: found 12956 intra-atom interactions NBONDS: found 12968 intra-atom interactions NBONDS: found 12950 intra-atom interactions NBONDS: found 12952 intra-atom interactions NBONDS: found 12969 intra-atom interactions NBONDS: found 12952 intra-atom interactions NBONDS: found 12939 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=29488.737 E(kin)=6112.546 temperature=3029.023 | | Etotal =23376.190 grad(E)=91.302 E(BOND)=2480.919 E(ANGL)=5170.071 | | E(DIHE)=0.000 E(IMPR)=7246.037 E(VDW )=465.850 E(CDIH)=1025.300 | | E(NOE )=6612.724 E(PLAN)=375.289 | ------------------------------------------------------------------------------- NBONDS: found 12928 intra-atom interactions NBONDS: found 12952 intra-atom interactions NBONDS: found 12955 intra-atom interactions NBONDS: found 12972 intra-atom interactions NBONDS: found 12973 intra-atom interactions NBONDS: found 12986 intra-atom interactions NBONDS: found 12993 intra-atom interactions NBONDS: found 13002 intra-atom interactions NBONDS: found 13011 intra-atom interactions NBONDS: found 13029 intra-atom interactions NBONDS: found 13016 intra-atom interactions NBONDS: found 13031 intra-atom interactions NBONDS: found 13044 intra-atom interactions NBONDS: found 13045 intra-atom interactions NBONDS: found 13062 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=29942.278 E(kin)=6630.176 temperature=3285.531 | | Etotal =23312.102 grad(E)=91.915 E(BOND)=2636.150 E(ANGL)=4785.388 | | E(DIHE)=0.000 E(IMPR)=7361.066 E(VDW )=726.545 E(CDIH)=889.561 | | E(NOE )=6556.785 E(PLAN)=356.609 | ------------------------------------------------------------------------------- NBONDS: found 13060 intra-atom interactions NBONDS: found 13048 intra-atom interactions NBONDS: found 13031 intra-atom interactions NBONDS: found 12991 intra-atom interactions NBONDS: found 13005 intra-atom interactions NBONDS: found 13021 intra-atom interactions NBONDS: found 13044 intra-atom interactions NBONDS: found 13072 intra-atom interactions NBONDS: found 13065 intra-atom interactions NBONDS: found 13094 intra-atom interactions NBONDS: found 13125 intra-atom interactions NBONDS: found 13188 intra-atom interactions NBONDS: found 13212 intra-atom interactions NBONDS: found 13200 intra-atom interactions NBONDS: found 13260 intra-atom interactions NBONDS: found 13279 intra-atom interactions NBONDS: found 13307 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=30560.548 E(kin)=6870.777 temperature=3404.758 | | Etotal =23689.771 grad(E)=104.794 E(BOND)=2695.481 E(ANGL)=4730.031 | | E(DIHE)=0.000 E(IMPR)=7633.211 E(VDW )=458.690 E(CDIH)=879.224 | | E(NOE )=6986.047 E(PLAN)=307.087 | ------------------------------------------------------------------------------- NBONDS: found 13262 intra-atom interactions NBONDS: found 13292 intra-atom interactions NBONDS: found 13309 intra-atom interactions NBONDS: found 13315 intra-atom interactions NBONDS: found 13276 intra-atom interactions NBONDS: found 13299 intra-atom interactions NBONDS: found 13266 intra-atom interactions NBONDS: found 13233 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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] : 0.00000 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 velocity [A/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 13233 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=37057.333 E(kin)=6401.435 temperature=3172.180 | | Etotal =30655.897 grad(E)=108.862 E(BOND)=2679.820 E(ANGL)=4849.668 | | E(DIHE)=0.000 E(IMPR)=14816.038 E(VDW )=392.935 E(CDIH)=974.284 | | E(NOE )=6627.541 E(PLAN)=315.610 | ------------------------------------------------------------------------------- NBONDS: found 13222 intra-atom interactions NBONDS: found 13208 intra-atom interactions NBONDS: found 13207 intra-atom interactions NBONDS: found 13246 intra-atom interactions NBONDS: found 13286 intra-atom interactions NBONDS: found 13300 intra-atom interactions NBONDS: found 13347 intra-atom interactions NBONDS: found 13386 intra-atom interactions NBONDS: found 13438 intra-atom interactions NBONDS: found 13467 intra-atom interactions NBONDS: found 13528 intra-atom interactions NBONDS: found 13592 intra-atom interactions NBONDS: found 13667 intra-atom interactions NBONDS: found 13697 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=32290.782 E(kin)=6988.761 temperature=3463.225 | | Etotal =25302.021 grad(E)=94.860 E(BOND)=3108.193 E(ANGL)=6788.071 | | E(DIHE)=0.000 E(IMPR)=4619.908 E(VDW )=461.535 E(CDIH)=1606.059 | | E(NOE )=8398.068 E(PLAN)=320.186 | ------------------------------------------------------------------------------- NBONDS: found 13747 intra-atom interactions NBONDS: found 13774 intra-atom interactions NBONDS: found 13826 intra-atom interactions NBONDS: found 13852 intra-atom interactions NBONDS: found 13873 intra-atom interactions NBONDS: found 13890 intra-atom interactions NBONDS: found 13974 intra-atom interactions NBONDS: found 14036 intra-atom interactions NBONDS: found 14035 intra-atom interactions NBONDS: found 14030 intra-atom interactions NBONDS: found 14030 intra-atom interactions NBONDS: found 14066 intra-atom interactions NBONDS: found 14123 intra-atom interactions NBONDS: found 14147 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=28641.853 E(kin)=6971.967 temperature=3454.903 | | Etotal =21669.885 grad(E)=92.235 E(BOND)=3082.594 E(ANGL)=6291.258 | | E(DIHE)=0.000 E(IMPR)=2667.269 E(VDW )=494.667 E(CDIH)=1273.407 | | E(NOE )=7567.500 E(PLAN)=293.190 | ------------------------------------------------------------------------------- NBONDS: found 14166 intra-atom interactions NBONDS: found 14157 intra-atom interactions NBONDS: found 14185 intra-atom interactions NBONDS: found 14227 intra-atom interactions NBONDS: found 14258 intra-atom interactions NBONDS: found 14341 intra-atom interactions NBONDS: found 14377 intra-atom interactions NBONDS: found 14425 intra-atom interactions NBONDS: found 14466 intra-atom interactions NBONDS: found 14500 intra-atom interactions NBONDS: found 14545 intra-atom interactions NBONDS: found 14585 intra-atom interactions NBONDS: found 14625 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=26691.439 E(kin)=6090.190 temperature=3017.945 | | Etotal =20601.248 grad(E)=93.747 E(BOND)=2627.572 E(ANGL)=6189.931 | | E(DIHE)=0.000 E(IMPR)=2602.780 E(VDW )=514.319 E(CDIH)=1016.830 | | E(NOE )=7366.872 E(PLAN)=282.944 | ------------------------------------------------------------------------------- NBONDS: found 14711 intra-atom interactions NBONDS: found 14784 intra-atom interactions NBONDS: found 14851 intra-atom interactions NBONDS: found 14903 intra-atom interactions NBONDS: found 14907 intra-atom interactions NBONDS: found 14989 intra-atom interactions NBONDS: found 14999 intra-atom interactions NBONDS: found 15045 intra-atom interactions NBONDS: found 15024 intra-atom interactions NBONDS: found 15065 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=26344.502 E(kin)=6184.852 temperature=3064.854 | | Etotal =20159.650 grad(E)=94.716 E(BOND)=2621.419 E(ANGL)=6104.846 | | E(DIHE)=0.000 E(IMPR)=2470.288 E(VDW )=520.191 E(CDIH)=970.929 | | E(NOE )=7234.977 E(PLAN)=237.001 | ------------------------------------------------------------------------------- NBONDS: found 15153 intra-atom interactions NBONDS: found 15174 intra-atom interactions NBONDS: found 15311 intra-atom interactions NBONDS: found 15380 intra-atom interactions NBONDS: found 15475 intra-atom interactions NBONDS: found 15608 intra-atom interactions NBONDS: found 15744 intra-atom interactions NBONDS: found 15857 intra-atom interactions NBONDS: found 15945 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=26023.469 E(kin)=6331.565 temperature=3137.556 | | Etotal =19691.904 grad(E)=89.617 E(BOND)=2715.530 E(ANGL)=5730.225 | | E(DIHE)=0.000 E(IMPR)=2132.493 E(VDW )=547.914 E(CDIH)=815.095 | | E(NOE )=7526.450 E(PLAN)=224.197 | ------------------------------------------------------------------------------- NBONDS: found 16064 intra-atom interactions NBONDS: found 16145 intra-atom interactions NBONDS: found 16234 intra-atom interactions NBONDS: found 16283 intra-atom interactions NBONDS: found 16361 intra-atom interactions NBONDS: found 16467 intra-atom interactions NBONDS: found 16505 intra-atom interactions NBONDS: found 16656 intra-atom interactions NBONDS: found 16692 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=25802.574 E(kin)=5762.987 temperature=2855.802 | | Etotal =20039.587 grad(E)=91.343 E(BOND)=2695.192 E(ANGL)=5990.978 | | E(DIHE)=0.000 E(IMPR)=2143.934 E(VDW )=606.243 E(CDIH)=956.604 | | E(NOE )=7453.959 E(PLAN)=192.678 | ------------------------------------------------------------------------------- NBONDS: found 16803 intra-atom interactions NBONDS: found 16840 intra-atom interactions NBONDS: found 16837 intra-atom interactions NBONDS: found 16814 intra-atom interactions NBONDS: found 16872 intra-atom interactions NBONDS: found 16864 intra-atom interactions NBONDS: found 16896 intra-atom interactions NBONDS: found 16987 intra-atom interactions NBONDS: found 17055 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=25996.121 E(kin)=6180.483 temperature=3062.689 | | Etotal =19815.638 grad(E)=90.887 E(BOND)=2539.475 E(ANGL)=5621.011 | | E(DIHE)=0.000 E(IMPR)=2178.191 E(VDW )=623.067 E(CDIH)=957.805 | | E(NOE )=7717.532 E(PLAN)=178.557 | ------------------------------------------------------------------------------- NBONDS: found 17118 intra-atom interactions NBONDS: found 17136 intra-atom interactions NBONDS: found 17242 intra-atom interactions NBONDS: found 17304 intra-atom interactions NBONDS: found 17393 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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] : 0.00000 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 velocity [A/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 16094 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=35989.801 E(kin)=6035.530 temperature=2990.858 | | Etotal =29954.271 grad(E)=176.540 E(BOND)=5201.122 E(ANGL)=11411.823 | | E(DIHE)=0.000 E(IMPR)=4546.018 E(VDW )=137.879 E(CDIH)=1091.513 | | E(NOE )=7398.598 E(PLAN)=167.318 | ------------------------------------------------------------------------------- NBONDS: found 16134 intra-atom interactions NBONDS: found 16092 intra-atom interactions NBONDS: found 16164 intra-atom interactions NBONDS: found 16237 intra-atom interactions NBONDS: found 16318 intra-atom interactions NBONDS: found 16330 intra-atom interactions NBONDS: found 16466 intra-atom interactions NBONDS: found 16547 intra-atom interactions NBONDS: found 16488 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=31909.042 E(kin)=6571.733 temperature=3256.570 | | Etotal =25337.310 grad(E)=132.610 E(BOND)=2922.426 E(ANGL)=8046.383 | | E(DIHE)=0.000 E(IMPR)=3022.957 E(VDW )=145.051 E(CDIH)=1291.863 | | E(NOE )=9736.511 E(PLAN)=172.118 | ------------------------------------------------------------------------------- NBONDS: found 16495 intra-atom interactions NBONDS: found 16542 intra-atom interactions NBONDS: found 16534 intra-atom interactions NBONDS: found 16603 intra-atom interactions NBONDS: found 16591 intra-atom interactions NBONDS: found 16580 intra-atom interactions NBONDS: found 16548 intra-atom interactions NBONDS: found 16544 intra-atom interactions NBONDS: found 16551 intra-atom interactions NBONDS: found 16532 intra-atom interactions NBONDS: found 16552 intra-atom interactions NBONDS: found 16518 intra-atom interactions NBONDS: found 16544 intra-atom interactions NBONDS: found 16549 intra-atom interactions NBONDS: found 16554 intra-atom interactions NBONDS: found 16606 intra-atom interactions NBONDS: found 16617 intra-atom interactions NBONDS: found 16618 intra-atom interactions NBONDS: found 16573 intra-atom interactions NBONDS: found 16585 intra-atom interactions NBONDS: found 16582 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=33948.719 E(kin)=7708.584 temperature=3819.927 | | Etotal =26240.135 grad(E)=152.827 E(BOND)=3193.171 E(ANGL)=8162.221 | | E(DIHE)=0.000 E(IMPR)=3171.145 E(VDW )=142.324 E(CDIH)=1081.383 | | E(NOE )=10307.363 E(PLAN)=182.529 | ------------------------------------------------------------------------------- NBONDS: found 16594 intra-atom interactions NBONDS: found 16597 intra-atom interactions NBONDS: found 16590 intra-atom interactions NBONDS: found 16589 intra-atom interactions NBONDS: found 16590 intra-atom interactions NBONDS: found 16575 intra-atom interactions NBONDS: found 16553 intra-atom interactions NBONDS: found 16536 intra-atom interactions NBONDS: found 16571 intra-atom interactions NBONDS: found 16584 intra-atom interactions NBONDS: found 16583 intra-atom interactions NBONDS: found 16599 intra-atom interactions NBONDS: found 16562 intra-atom interactions NBONDS: found 16565 intra-atom interactions NBONDS: found 16586 intra-atom interactions NBONDS: found 16587 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=31056.487 E(kin)=6875.784 temperature=3407.239 | | Etotal =24180.703 grad(E)=135.090 E(BOND)=2953.556 E(ANGL)=7050.252 | | E(DIHE)=0.000 E(IMPR)=2732.629 E(VDW )=139.322 E(CDIH)=1051.420 | | E(NOE )=10106.440 E(PLAN)=147.085 | ------------------------------------------------------------------------------- NBONDS: found 16552 intra-atom interactions NBONDS: found 16533 intra-atom interactions NBONDS: found 16500 intra-atom interactions NBONDS: found 16485 intra-atom interactions NBONDS: found 16447 intra-atom interactions NBONDS: found 16436 intra-atom interactions NBONDS: found 16441 intra-atom interactions NBONDS: found 16401 intra-atom interactions NBONDS: found 16425 intra-atom interactions NBONDS: found 16372 intra-atom interactions NBONDS: found 16352 intra-atom interactions NBONDS: found 16338 intra-atom interactions NBONDS: found 16316 intra-atom interactions NBONDS: found 16291 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=30158.800 E(kin)=6596.414 temperature=3268.800 | | Etotal =23562.386 grad(E)=126.409 E(BOND)=2594.778 E(ANGL)=6797.444 | | E(DIHE)=0.000 E(IMPR)=3029.934 E(VDW )=136.326 E(CDIH)=1034.095 | | E(NOE )=9780.740 E(PLAN)=189.069 | ------------------------------------------------------------------------------- NBONDS: found 16330 intra-atom interactions NBONDS: found 16326 intra-atom interactions NBONDS: found 16302 intra-atom interactions NBONDS: found 16367 intra-atom interactions NBONDS: found 16394 intra-atom interactions NBONDS: found 16340 intra-atom interactions NBONDS: found 16321 intra-atom interactions NBONDS: found 16303 intra-atom interactions NBONDS: found 16325 intra-atom interactions NBONDS: found 16342 intra-atom interactions NBONDS: found 16397 intra-atom interactions NBONDS: found 16445 intra-atom interactions NBONDS: found 16511 intra-atom interactions NBONDS: found 16645 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=29650.268 E(kin)=6164.988 temperature=3055.011 | | Etotal =23485.280 grad(E)=131.478 E(BOND)=3018.987 E(ANGL)=6556.457 | | E(DIHE)=0.000 E(IMPR)=3021.797 E(VDW )=138.809 E(CDIH)=971.294 | | E(NOE )=9539.047 E(PLAN)=238.889 | ------------------------------------------------------------------------------- NBONDS: found 16660 intra-atom interactions NBONDS: found 16755 intra-atom interactions NBONDS: found 16829 intra-atom interactions NBONDS: found 16903 intra-atom interactions NBONDS: found 16969 intra-atom interactions NBONDS: found 17025 intra-atom interactions NBONDS: found 17038 intra-atom interactions NBONDS: found 17095 intra-atom interactions NBONDS: found 17113 intra-atom interactions NBONDS: found 17146 intra-atom interactions NBONDS: found 17236 intra-atom interactions NBONDS: found 17250 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=29414.397 E(kin)=5848.479 temperature=2898.167 | | Etotal =23565.918 grad(E)=127.754 E(BOND)=2874.914 E(ANGL)=6867.036 | | E(DIHE)=0.000 E(IMPR)=2439.074 E(VDW )=152.371 E(CDIH)=1290.624 | | E(NOE )=9678.377 E(PLAN)=263.522 | ------------------------------------------------------------------------------- NBONDS: found 17286 intra-atom interactions NBONDS: found 17274 intra-atom interactions NBONDS: found 17299 intra-atom interactions NBONDS: found 17339 intra-atom interactions NBONDS: found 17404 intra-atom interactions NBONDS: found 17501 intra-atom interactions NBONDS: found 17551 intra-atom interactions NBONDS: found 17639 intra-atom interactions NBONDS: found 17667 intra-atom interactions NBONDS: found 17653 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=29648.158 E(kin)=6190.280 temperature=3067.544 | | Etotal =23457.878 grad(E)=121.110 E(BOND)=2608.877 E(ANGL)=6896.808 | | E(DIHE)=0.000 E(IMPR)=2851.016 E(VDW )=158.596 E(CDIH)=1134.643 | | E(NOE )=9500.570 E(PLAN)=307.370 | ------------------------------------------------------------------------------- NBONDS: found 17610 intra-atom interactions NBONDS: found 17633 intra-atom interactions NBONDS: found 17614 intra-atom interactions NBONDS: found 17586 intra-atom interactions NBONDS: found 17565 intra-atom interactions NBONDS: found 17562 intra-atom interactions NBONDS: found 17556 intra-atom interactions NBONDS: found 17628 intra-atom interactions NBONDS: found 17658 intra-atom interactions NBONDS: found 17620 intra-atom interactions NBONDS: found 17670 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=29515.775 E(kin)=6472.783 temperature=3207.536 | | Etotal =23042.992 grad(E)=126.845 E(BOND)=3039.981 E(ANGL)=6443.738 | | E(DIHE)=0.000 E(IMPR)=2334.062 E(VDW )=166.623 E(CDIH)=1112.959 | | E(NOE )=9623.600 E(PLAN)=322.029 | ------------------------------------------------------------------------------- NBONDS: found 17670 intra-atom interactions NBONDS: found 17756 intra-atom interactions NBONDS: found 17754 intra-atom interactions NBONDS: found 17829 intra-atom interactions NBONDS: found 17845 intra-atom interactions NBONDS: found 17841 intra-atom interactions NBONDS: found 17822 intra-atom interactions NBONDS: found 17881 intra-atom interactions NBONDS: found 17878 intra-atom interactions NBONDS: found 17940 intra-atom interactions NBONDS: found 17937 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=29173.391 E(kin)=6217.068 temperature=3080.818 | | Etotal =22956.323 grad(E)=121.209 E(BOND)=2583.732 E(ANGL)=6936.533 | | E(DIHE)=0.000 E(IMPR)=2365.505 E(VDW )=165.562 E(CDIH)=1064.010 | | E(NOE )=9524.307 E(PLAN)=316.674 | ------------------------------------------------------------------------------- NBONDS: found 17951 intra-atom interactions NBONDS: found 17970 intra-atom interactions NBONDS: found 18039 intra-atom interactions NBONDS: found 18014 intra-atom interactions NBONDS: found 18020 intra-atom interactions NBONDS: found 18042 intra-atom interactions NBONDS: found 18022 intra-atom interactions NBONDS: found 18006 intra-atom interactions NBONDS: found 18001 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=29327.006 E(kin)=6173.606 temperature=3059.281 | | Etotal =23153.400 grad(E)=123.196 E(BOND)=2791.723 E(ANGL)=7030.891 | | E(DIHE)=0.000 E(IMPR)=2200.620 E(VDW )=166.228 E(CDIH)=1033.491 | | E(NOE )=9641.835 E(PLAN)=288.612 | ------------------------------------------------------------------------------- NBONDS: found 17993 intra-atom interactions NBONDS: found 17951 intra-atom interactions NBONDS: found 17959 intra-atom interactions NBONDS: found 17874 intra-atom interactions NBONDS: found 17838 intra-atom interactions NBONDS: found 17771 intra-atom interactions NBONDS: found 17811 intra-atom interactions NBONDS: found 17781 intra-atom interactions NBONDS: found 17788 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=29352.653 E(kin)=5955.926 temperature=2951.412 | | Etotal =23396.727 grad(E)=125.305 E(BOND)=3246.241 E(ANGL)=6641.758 | | E(DIHE)=0.000 E(IMPR)=2094.838 E(VDW )=162.602 E(CDIH)=1024.478 | | E(NOE )=9901.691 E(PLAN)=325.118 | ------------------------------------------------------------------------------- NBONDS: found 17866 intra-atom interactions NBONDS: found 17928 intra-atom interactions NBONDS: found 17945 intra-atom interactions NBONDS: found 18000 intra-atom interactions NBONDS: found 18025 intra-atom interactions NBONDS: found 18136 intra-atom interactions NBONDS: found 18213 intra-atom interactions NBONDS: found 18285 intra-atom interactions NBONDS: found 18338 intra-atom interactions NBONDS: found 18434 intra-atom interactions NBONDS: found 18487 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=29602.911 E(kin)=6454.732 temperature=3198.591 | | Etotal =23148.179 grad(E)=124.681 E(BOND)=2648.785 E(ANGL)=6779.045 | | E(DIHE)=0.000 E(IMPR)=2342.850 E(VDW )=175.633 E(CDIH)=996.550 | | E(NOE )=9893.506 E(PLAN)=311.809 | ------------------------------------------------------------------------------- NBONDS: found 18635 intra-atom interactions NBONDS: found 18787 intra-atom interactions NBONDS: found 18929 intra-atom interactions NBONDS: found 19084 intra-atom interactions NBONDS: found 19246 intra-atom interactions NBONDS: found 19412 intra-atom interactions NBONDS: found 19474 intra-atom interactions NBONDS: found 19552 intra-atom interactions NBONDS: found 19611 intra-atom interactions NBONDS: found 19612 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=29015.804 E(kin)=6020.236 temperature=2983.280 | | Etotal =22995.568 grad(E)=134.297 E(BOND)=3033.470 E(ANGL)=6061.013 | | E(DIHE)=0.000 E(IMPR)=2149.212 E(VDW )=196.603 E(CDIH)=1192.999 | | E(NOE )=10009.730 E(PLAN)=352.541 | ------------------------------------------------------------------------------- NBONDS: found 19623 intra-atom interactions NBONDS: found 19637 intra-atom interactions NBONDS: found 19645 intra-atom interactions NBONDS: found 19581 intra-atom interactions NBONDS: found 19609 intra-atom interactions NBONDS: found 19708 intra-atom interactions NBONDS: found 19702 intra-atom interactions NBONDS: found 19757 intra-atom interactions NBONDS: found 19839 intra-atom interactions NBONDS: found 19922 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=28729.574 E(kin)=6016.483 temperature=2981.420 | | Etotal =22713.091 grad(E)=124.953 E(BOND)=2877.352 E(ANGL)=5818.967 | | E(DIHE)=0.000 E(IMPR)=2272.764 E(VDW )=203.427 E(CDIH)=1133.280 | | E(NOE )=10066.997 E(PLAN)=340.303 | ------------------------------------------------------------------------------- NBONDS: found 20028 intra-atom interactions NBONDS: found 20120 intra-atom interactions NBONDS: found 20211 intra-atom interactions NBONDS: found 20312 intra-atom interactions NBONDS: found 20412 intra-atom interactions NBONDS: found 20529 intra-atom interactions NBONDS: found 20724 intra-atom interactions NBONDS: found 20807 intra-atom interactions NBONDS: found 20934 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=28431.853 E(kin)=6023.852 temperature=2985.072 | | Etotal =22408.001 grad(E)=128.524 E(BOND)=3181.331 E(ANGL)=5531.804 | | E(DIHE)=0.000 E(IMPR)=1944.778 E(VDW )=213.794 E(CDIH)=1210.385 | | E(NOE )=9979.644 E(PLAN)=346.264 | ------------------------------------------------------------------------------- NBONDS: found 21074 intra-atom interactions NBONDS: found 21143 intra-atom interactions NBONDS: found 21214 intra-atom interactions NBONDS: found 21310 intra-atom interactions NBONDS: found 21348 intra-atom interactions NBONDS: found 21357 intra-atom interactions NBONDS: found 21348 intra-atom interactions NBONDS: found 21319 intra-atom interactions NBONDS: found 21318 intra-atom interactions NBONDS: found 21372 intra-atom interactions NBONDS: found 21363 intra-atom interactions NBONDS: found 21376 intra-atom interactions NBONDS: found 21403 intra-atom interactions NBONDS: found 21426 intra-atom interactions NBONDS: found 21431 intra-atom interactions NBONDS: found 21459 intra-atom interactions NBONDS: found 21510 intra-atom interactions NBONDS: found 21501 intra-atom interactions NBONDS: found 21499 intra-atom interactions NBONDS: found 21485 intra-atom interactions NBONDS: found 21486 intra-atom interactions NBONDS: found 21519 intra-atom interactions NBONDS: found 21507 intra-atom interactions NBONDS: found 21544 intra-atom interactions NBONDS: found 21559 intra-atom interactions NBONDS: found 21581 intra-atom interactions NBONDS: found 21620 intra-atom interactions NBONDS: found 21645 intra-atom interactions NBONDS: found 21639 intra-atom interactions NBONDS: found 21666 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=43599.667 E(kin)=12281.884 temperature=6086.189 | | Etotal =31317.783 grad(E)=226.226 E(BOND)=5593.955 E(ANGL)=8433.535 | | E(DIHE)=0.000 E(IMPR)=5158.830 E(VDW )=230.620 E(CDIH)=1065.232 | | E(NOE )=10457.498 E(PLAN)=378.112 | ------------------------------------------------------------------------------- NBONDS: found 21724 intra-atom interactions NBONDS: found 21751 intra-atom interactions NBONDS: found 21752 intra-atom interactions NBONDS: found 21758 intra-atom interactions NBONDS: found 21801 intra-atom interactions NBONDS: found 21791 intra-atom interactions NBONDS: found 21826 intra-atom interactions NBONDS: found 21842 intra-atom interactions NBONDS: found 21847 intra-atom interactions NBONDS: found 21852 intra-atom interactions NBONDS: found 21868 intra-atom interactions NBONDS: found 21913 intra-atom interactions NBONDS: found 21967 intra-atom interactions NBONDS: found 21965 intra-atom interactions NBONDS: found 21958 intra-atom interactions NBONDS: found 21983 intra-atom interactions NBONDS: found 21974 intra-atom interactions NBONDS: found 21973 intra-atom interactions NBONDS: found 21971 intra-atom interactions NBONDS: found 21972 intra-atom interactions NBONDS: found 21957 intra-atom interactions NBONDS: found 21903 intra-atom interactions NBONDS: found 21893 intra-atom interactions NBONDS: found 21918 intra-atom interactions NBONDS: found 21955 intra-atom interactions NBONDS: found 21953 intra-atom interactions NBONDS: found 21974 intra-atom interactions NBONDS: found 21981 intra-atom interactions NBONDS: found 21993 intra-atom interactions NBONDS: found 21998 intra-atom interactions NBONDS: found 22023 intra-atom interactions NBONDS: found 22041 intra-atom interactions NBONDS: found 22083 intra-atom interactions NBONDS: found 22099 intra-atom interactions NBONDS: found 22084 intra-atom interactions NBONDS: found 22085 intra-atom interactions NBONDS: found 22095 intra-atom interactions NBONDS: found 22112 intra-atom interactions NBONDS: found 22111 intra-atom interactions NBONDS: found 22089 intra-atom interactions NBONDS: found 22110 intra-atom interactions NBONDS: found 22136 intra-atom interactions NBONDS: found 22169 intra-atom interactions NBONDS: found 22157 intra-atom interactions NBONDS: found 22192 intra-atom interactions NBONDS: found 22185 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=42977.049 E(kin)=14589.482 temperature=7229.701 | | Etotal =28387.567 grad(E)=186.930 E(BOND)=3652.303 E(ANGL)=7326.382 | | E(DIHE)=0.000 E(IMPR)=5033.140 E(VDW )=240.541 E(CDIH)=1211.750 | | E(NOE )=10564.632 E(PLAN)=358.820 | ------------------------------------------------------------------------------- NBONDS: found 22156 intra-atom interactions NBONDS: found 22167 intra-atom interactions NBONDS: found 22173 intra-atom interactions NBONDS: found 22151 intra-atom interactions NBONDS: found 22137 intra-atom interactions NBONDS: found 22106 intra-atom interactions NBONDS: found 22101 intra-atom interactions NBONDS: found 22136 intra-atom interactions NBONDS: found 22140 intra-atom interactions NBONDS: found 22145 intra-atom interactions NBONDS: found 22164 intra-atom interactions NBONDS: found 22158 intra-atom interactions NBONDS: found 22182 intra-atom interactions NBONDS: found 22210 intra-atom interactions NBONDS: found 22196 intra-atom interactions NBONDS: found 22177 intra-atom interactions NBONDS: found 22170 intra-atom interactions NBONDS: found 22164 intra-atom interactions NBONDS: found 22148 intra-atom interactions NBONDS: found 22156 intra-atom interactions NBONDS: found 22122 intra-atom interactions NBONDS: found 22158 intra-atom interactions NBONDS: found 22179 intra-atom interactions NBONDS: found 22220 intra-atom interactions NBONDS: found 22258 intra-atom interactions NBONDS: found 22286 intra-atom interactions NBONDS: found 22318 intra-atom interactions NBONDS: found 22285 intra-atom interactions NBONDS: found 22247 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=29702.375 E(kin)=7262.257 temperature=3598.753 | | Etotal =22440.119 grad(E)=135.159 E(BOND)=3281.428 E(ANGL)=5327.101 | | E(DIHE)=0.000 E(IMPR)=2291.924 E(VDW )=242.403 E(CDIH)=1096.473 | | E(NOE )=9836.201 E(PLAN)=364.589 | ------------------------------------------------------------------------------- NBONDS: found 22175 intra-atom interactions NBONDS: found 22134 intra-atom interactions NBONDS: found 22106 intra-atom interactions NBONDS: found 22070 intra-atom interactions NBONDS: found 22037 intra-atom interactions NBONDS: found 22020 intra-atom interactions NBONDS: found 22000 intra-atom interactions NBONDS: found 21968 intra-atom interactions NBONDS: found 21928 intra-atom interactions NBONDS: found 21903 intra-atom interactions NBONDS: found 21940 intra-atom interactions NBONDS: found 21921 intra-atom interactions NBONDS: found 21930 intra-atom interactions NBONDS: found 21875 intra-atom interactions NBONDS: found 21893 intra-atom interactions NBONDS: found 21890 intra-atom interactions NBONDS: found 21915 intra-atom interactions NBONDS: found 22008 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=27601.925 E(kin)=6559.290 temperature=3250.403 | | Etotal =21042.636 grad(E)=125.385 E(BOND)=2725.673 E(ANGL)=5391.953 | | E(DIHE)=0.000 E(IMPR)=1953.827 E(VDW )=230.960 E(CDIH)=976.965 | | E(NOE )=9445.880 E(PLAN)=317.377 | ------------------------------------------------------------------------------- NBONDS: found 22121 intra-atom interactions NBONDS: found 22132 intra-atom interactions NBONDS: found 22118 intra-atom interactions NBONDS: found 22136 intra-atom interactions NBONDS: found 22107 intra-atom interactions NBONDS: found 22109 intra-atom interactions NBONDS: found 22193 intra-atom interactions NBONDS: found 22233 intra-atom interactions NBONDS: found 22297 intra-atom interactions NBONDS: found 22309 intra-atom interactions NBONDS: found 22272 intra-atom interactions NBONDS: found 22305 intra-atom interactions NBONDS: found 22361 intra-atom interactions NBONDS: found 22330 intra-atom interactions NBONDS: found 22374 intra-atom interactions NBONDS: found 22346 intra-atom interactions NBONDS: found 22379 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=27253.374 E(kin)=6469.071 temperature=3205.696 | | Etotal =20784.303 grad(E)=123.293 E(BOND)=2717.633 E(ANGL)=5135.244 | | E(DIHE)=0.000 E(IMPR)=1838.530 E(VDW )=243.088 E(CDIH)=1051.117 | | E(NOE )=9497.506 E(PLAN)=301.184 | ------------------------------------------------------------------------------- NBONDS: found 22369 intra-atom interactions NBONDS: found 22363 intra-atom interactions NBONDS: found 22360 intra-atom interactions NBONDS: found 22335 intra-atom interactions NBONDS: found 22321 intra-atom interactions NBONDS: found 22317 intra-atom interactions NBONDS: found 22318 intra-atom interactions NBONDS: found 22342 intra-atom interactions NBONDS: found 22352 intra-atom interactions NBONDS: found 22361 intra-atom interactions NBONDS: found 22392 intra-atom interactions NBONDS: found 22376 intra-atom interactions NBONDS: found 22410 intra-atom interactions NBONDS: found 22405 intra-atom interactions NBONDS: found 22394 intra-atom interactions NBONDS: found 22373 intra-atom interactions NBONDS: found 22368 intra-atom interactions NBONDS: found 22339 intra-atom interactions NBONDS: found 22335 intra-atom interactions NBONDS: found 22334 intra-atom interactions NBONDS: found 22338 intra-atom interactions NBONDS: found 22357 intra-atom interactions NBONDS: found 22385 intra-atom interactions NBONDS: found 22391 intra-atom interactions NBONDS: found 22417 intra-atom interactions NBONDS: found 22437 intra-atom interactions NBONDS: found 22485 intra-atom interactions NBONDS: found 22514 intra-atom interactions NBONDS: found 22491 intra-atom interactions NBONDS: found 22464 intra-atom interactions NBONDS: found 22474 intra-atom interactions NBONDS: found 22525 intra-atom interactions NBONDS: found 22557 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=43659.118 E(kin)=11791.746 temperature=5843.305 | | Etotal =31867.372 grad(E)=620.169 E(BOND)=5063.959 E(ANGL)=5996.659 | | E(DIHE)=0.000 E(IMPR)=8982.937 E(VDW )=246.513 E(CDIH)=981.046 | | E(NOE )=10254.863 E(PLAN)=341.394 | ------------------------------------------------------------------------------- NBONDS: found 22526 intra-atom interactions NBONDS: found 22497 intra-atom interactions NBONDS: found 22465 intra-atom interactions NBONDS: found 22474 intra-atom interactions NBONDS: found 22455 intra-atom interactions NBONDS: found 22446 intra-atom interactions NBONDS: found 22443 intra-atom interactions NBONDS: found 22473 intra-atom interactions NBONDS: found 22476 intra-atom interactions NBONDS: found 22477 intra-atom interactions NBONDS: found 22477 intra-atom interactions NBONDS: found 22466 intra-atom interactions NBONDS: found 22447 intra-atom interactions NBONDS: found 22465 intra-atom interactions NBONDS: found 22438 intra-atom interactions NBONDS: found 22390 intra-atom interactions NBONDS: found 22364 intra-atom interactions NBONDS: found 22368 intra-atom interactions NBONDS: found 22320 intra-atom interactions NBONDS: found 22275 intra-atom interactions NBONDS: found 22278 intra-atom interactions NBONDS: found 22304 intra-atom interactions NBONDS: found 22306 intra-atom interactions NBONDS: found 22331 intra-atom interactions NBONDS: found 22332 intra-atom interactions NBONDS: found 22340 intra-atom interactions NBONDS: found 22320 intra-atom interactions NBONDS: found 22333 intra-atom interactions NBONDS: found 22373 intra-atom interactions NBONDS: found 22415 intra-atom interactions NBONDS: found 22371 intra-atom interactions NBONDS: found 22332 intra-atom interactions NBONDS: found 22331 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=29126.611 E(kin)=7871.957 temperature=3900.885 | | Etotal =21254.654 grad(E)=184.093 E(BOND)=3038.677 E(ANGL)=4928.021 | | E(DIHE)=0.000 E(IMPR)=2997.050 E(VDW )=245.473 E(CDIH)=1073.914 | | E(NOE )=8714.251 E(PLAN)=257.268 | ------------------------------------------------------------------------------- NBONDS: found 22349 intra-atom interactions NBONDS: found 22315 intra-atom interactions NBONDS: found 22272 intra-atom interactions NBONDS: found 22273 intra-atom interactions NBONDS: found 22262 intra-atom interactions NBONDS: found 22285 intra-atom interactions NBONDS: found 22341 intra-atom interactions NBONDS: found 22367 intra-atom interactions NBONDS: found 22434 intra-atom interactions NBONDS: found 22470 intra-atom interactions NBONDS: found 22491 intra-atom interactions NBONDS: found 22561 intra-atom interactions NBONDS: found 22549 intra-atom interactions NBONDS: found 22583 intra-atom interactions NBONDS: found 22638 intra-atom interactions NBONDS: found 22629 intra-atom interactions NBONDS: found 22638 intra-atom interactions NBONDS: found 22606 intra-atom interactions NBONDS: found 22636 intra-atom interactions NBONDS: found 22659 intra-atom interactions NBONDS: found 22650 intra-atom interactions NBONDS: found 22713 intra-atom interactions NBONDS: found 22729 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=26535.558 E(kin)=6075.001 temperature=3010.418 | | Etotal =20460.557 grad(E)=152.271 E(BOND)=2886.053 E(ANGL)=4887.290 | | E(DIHE)=0.000 E(IMPR)=2358.796 E(VDW )=254.230 E(CDIH)=1080.429 | | E(NOE )=8770.720 E(PLAN)=223.038 | ------------------------------------------------------------------------------- NBONDS: found 22752 intra-atom interactions NBONDS: found 22781 intra-atom interactions NBONDS: found 22802 intra-atom interactions NBONDS: found 22800 intra-atom interactions NBONDS: found 22772 intra-atom interactions NBONDS: found 22747 intra-atom interactions NBONDS: found 22689 intra-atom interactions NBONDS: found 22656 intra-atom interactions NBONDS: found 22594 intra-atom interactions NBONDS: found 22557 intra-atom interactions NBONDS: found 22544 intra-atom interactions NBONDS: found 22516 intra-atom interactions NBONDS: found 22514 intra-atom interactions NBONDS: found 22587 intra-atom interactions NBONDS: found 22599 intra-atom interactions NBONDS: found 22583 intra-atom interactions NBONDS: found 22578 intra-atom interactions NBONDS: found 22602 intra-atom interactions NBONDS: found 22586 intra-atom interactions NBONDS: found 22581 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=26299.009 E(kin)=6912.507 temperature=3425.437 | | Etotal =19386.502 grad(E)=140.971 E(BOND)=3477.761 E(ANGL)=4850.152 | | E(DIHE)=0.000 E(IMPR)=1357.803 E(VDW )=251.605 E(CDIH)=993.737 | | E(NOE )=8242.799 E(PLAN)=212.644 | ------------------------------------------------------------------------------- NBONDS: found 22603 intra-atom interactions NBONDS: found 22586 intra-atom interactions NBONDS: found 22634 intra-atom interactions NBONDS: found 22620 intra-atom interactions NBONDS: found 22663 intra-atom interactions NBONDS: found 22712 intra-atom interactions NBONDS: found 22756 intra-atom interactions NBONDS: found 22809 intra-atom interactions NBONDS: found 22852 intra-atom interactions NBONDS: found 22936 intra-atom interactions NBONDS: found 22901 intra-atom interactions NBONDS: found 22916 intra-atom interactions NBONDS: found 22964 intra-atom interactions NBONDS: found 22988 intra-atom interactions NBONDS: found 23029 intra-atom interactions NBONDS: found 23066 intra-atom interactions NBONDS: found 23075 intra-atom interactions NBONDS: found 23107 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=25528.560 E(kin)=6726.612 temperature=3333.319 | | Etotal =18801.948 grad(E)=143.691 E(BOND)=2419.839 E(ANGL)=4848.518 | | E(DIHE)=0.000 E(IMPR)=1872.877 E(VDW )=273.239 E(CDIH)=1046.562 | | E(NOE )=8091.375 E(PLAN)=249.539 | ------------------------------------------------------------------------------- NBONDS: found 23202 intra-atom interactions NBONDS: found 23193 intra-atom interactions NBONDS: found 23203 intra-atom interactions NBONDS: found 23201 intra-atom interactions NBONDS: found 23261 intra-atom interactions NBONDS: found 23208 intra-atom interactions NBONDS: found 23258 intra-atom interactions NBONDS: found 23272 intra-atom interactions NBONDS: found 23286 intra-atom interactions NBONDS: found 23272 intra-atom interactions NBONDS: found 23272 intra-atom interactions NBONDS: found 23319 intra-atom interactions NBONDS: found 23306 intra-atom interactions NBONDS: found 23368 intra-atom interactions NBONDS: found 23385 intra-atom interactions NBONDS: found 23405 intra-atom interactions NBONDS: found 23379 intra-atom interactions NBONDS: found 23317 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=25264.512 E(kin)=6070.010 temperature=3007.945 | | Etotal =19194.502 grad(E)=135.489 E(BOND)=3002.165 E(ANGL)=4712.842 | | E(DIHE)=0.000 E(IMPR)=1786.779 E(VDW )=272.239 E(CDIH)=1118.936 | | E(NOE )=8140.742 E(PLAN)=160.800 | ------------------------------------------------------------------------------- NBONDS: found 23315 intra-atom interactions NBONDS: found 23255 intra-atom interactions NBONDS: found 23243 intra-atom interactions NBONDS: found 23203 intra-atom interactions NBONDS: found 23211 intra-atom interactions NBONDS: found 23265 intra-atom interactions NBONDS: found 23334 intra-atom interactions NBONDS: found 23436 intra-atom interactions NBONDS: found 23571 intra-atom interactions NBONDS: found 23678 intra-atom interactions NBONDS: found 23758 intra-atom interactions NBONDS: found 23785 intra-atom interactions NBONDS: found 23865 intra-atom interactions NBONDS: found 23941 intra-atom interactions NBONDS: found 24000 intra-atom interactions NBONDS: found 24073 intra-atom interactions NBONDS: found 24117 intra-atom interactions NBONDS: found 24148 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=25435.958 E(kin)=5781.162 temperature=2864.809 | | Etotal =19654.796 grad(E)=138.178 E(BOND)=2636.607 E(ANGL)=5379.449 | | E(DIHE)=0.000 E(IMPR)=1759.863 E(VDW )=287.599 E(CDIH)=1072.054 | | E(NOE )=8311.147 E(PLAN)=208.077 | ------------------------------------------------------------------------------- NBONDS: found 24177 intra-atom interactions NBONDS: found 24243 intra-atom interactions NBONDS: found 24307 intra-atom interactions NBONDS: found 24373 intra-atom interactions NBONDS: found 24375 intra-atom interactions NBONDS: found 24359 intra-atom interactions NBONDS: found 24367 intra-atom interactions NBONDS: found 24424 intra-atom interactions NBONDS: found 24418 intra-atom interactions NBONDS: found 24391 intra-atom interactions NBONDS: found 24357 intra-atom interactions NBONDS: found 24292 intra-atom interactions NBONDS: found 24240 intra-atom interactions NBONDS: found 24294 intra-atom interactions NBONDS: found 24233 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=25291.521 E(kin)=6305.950 temperature=3124.863 | | Etotal =18985.571 grad(E)=124.506 E(BOND)=2675.233 E(ANGL)=5377.130 | | E(DIHE)=0.000 E(IMPR)=1568.224 E(VDW )=289.394 E(CDIH)=980.334 | | E(NOE )=7841.375 E(PLAN)=253.880 | ------------------------------------------------------------------------------- NBONDS: found 24219 intra-atom interactions NBONDS: found 24203 intra-atom interactions NBONDS: found 24188 intra-atom interactions NBONDS: found 24171 intra-atom interactions NBONDS: found 24161 intra-atom interactions NBONDS: found 24148 intra-atom interactions NBONDS: found 24179 intra-atom interactions NBONDS: found 24274 intra-atom interactions NBONDS: found 24287 intra-atom interactions NBONDS: found 24333 intra-atom interactions NBONDS: found 24336 intra-atom interactions NBONDS: found 24347 intra-atom interactions NBONDS: found 24371 intra-atom interactions NBONDS: found 24459 intra-atom interactions NBONDS: found 24474 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=25090.846 E(kin)=6138.390 temperature=3041.830 | | Etotal =18952.455 grad(E)=118.314 E(BOND)=2685.439 E(ANGL)=5298.368 | | E(DIHE)=0.000 E(IMPR)=1340.974 E(VDW )=296.398 E(CDIH)=1026.976 | | E(NOE )=8115.996 E(PLAN)=188.304 | ------------------------------------------------------------------------------- NBONDS: found 24492 intra-atom interactions NBONDS: found 24449 intra-atom interactions NBONDS: found 24490 intra-atom interactions NBONDS: found 24478 intra-atom interactions NBONDS: found 24507 intra-atom interactions NBONDS: found 24547 intra-atom interactions NBONDS: found 24596 intra-atom interactions NBONDS: found 24719 intra-atom interactions NBONDS: found 24734 intra-atom interactions NBONDS: found 24777 intra-atom interactions NBONDS: found 24757 intra-atom interactions NBONDS: found 24814 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=25320.215 E(kin)=6259.387 temperature=3101.789 | | Etotal =19060.828 grad(E)=119.877 E(BOND)=2799.441 E(ANGL)=4864.931 | | E(DIHE)=0.000 E(IMPR)=1489.135 E(VDW )=303.178 E(CDIH)=1022.975 | | E(NOE )=8343.616 E(PLAN)=237.552 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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] : 0.00000 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 velocity [A/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 24821 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=39050.476 E(kin)=6259.387 temperature=3101.789 | | Etotal =32791.089 grad(E)=292.834 E(BOND)=6998.603 E(ANGL)=12162.327 | | E(DIHE)=0.000 E(IMPR)=3722.838 E(VDW )=303.178 E(CDIH)=1022.975 | | E(NOE )=8343.616 E(PLAN)=237.552 | ------------------------------------------------------------------------------- NBONDS: found 24812 intra-atom interactions NBONDS: found 24941 intra-atom interactions NBONDS: found 25114 intra-atom interactions NBONDS: found 25209 intra-atom interactions NBONDS: found 25248 intra-atom interactions NBONDS: found 25293 intra-atom interactions NBONDS: found 25332 intra-atom interactions NBONDS: found 25390 intra-atom interactions NBONDS: found 25531 intra-atom interactions NBONDS: found 25591 intra-atom interactions NBONDS: found 25676 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=31588.231 E(kin)=6344.620 temperature=3144.026 | | Etotal =25243.611 grad(E)=229.292 E(BOND)=2804.988 E(ANGL)=7415.981 | | E(DIHE)=0.000 E(IMPR)=1775.182 E(VDW )=328.194 E(CDIH)=1166.577 | | E(NOE )=11439.092 E(PLAN)=313.598 | ------------------------------------------------------------------------------- NBONDS: found 25688 intra-atom interactions NBONDS: found 25683 intra-atom interactions NBONDS: found 25661 intra-atom interactions NBONDS: found 25608 intra-atom interactions NBONDS: found 25596 intra-atom interactions NBONDS: found 25569 intra-atom interactions NBONDS: found 25546 intra-atom interactions NBONDS: found 25552 intra-atom interactions NBONDS: found 25484 intra-atom interactions NBONDS: found 25511 intra-atom interactions NBONDS: found 25600 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=28676.325 E(kin)=6189.237 temperature=3067.027 | | Etotal =22487.088 grad(E)=191.091 E(BOND)=2771.678 E(ANGL)=6112.817 | | E(DIHE)=0.000 E(IMPR)=1558.945 E(VDW )=331.311 E(CDIH)=969.834 | | E(NOE )=10345.952 E(PLAN)=396.552 | ------------------------------------------------------------------------------- NBONDS: found 25733 intra-atom interactions NBONDS: found 25810 intra-atom interactions NBONDS: found 25838 intra-atom interactions NBONDS: found 25864 intra-atom interactions NBONDS: found 25887 intra-atom interactions NBONDS: found 25925 intra-atom interactions NBONDS: found 25917 intra-atom interactions NBONDS: found 25916 intra-atom interactions NBONDS: found 25955 intra-atom interactions NBONDS: found 25986 intra-atom interactions NBONDS: found 26059 intra-atom interactions NBONDS: found 26033 intra-atom interactions NBONDS: found 26043 intra-atom interactions NBONDS: found 26068 intra-atom interactions NBONDS: found 26031 intra-atom interactions NBONDS: found 26007 intra-atom interactions NBONDS: found 25971 intra-atom interactions NBONDS: found 25954 intra-atom interactions NBONDS: found 25887 intra-atom interactions NBONDS: found 25870 intra-atom interactions NBONDS: found 25835 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=30890.502 E(kin)=6942.088 temperature=3440.096 | | Etotal =23948.414 grad(E)=265.047 E(BOND)=3597.559 E(ANGL)=6582.398 | | E(DIHE)=0.000 E(IMPR)=2123.460 E(VDW )=337.371 E(CDIH)=924.457 | | E(NOE )=10013.856 E(PLAN)=369.313 | ------------------------------------------------------------------------------- NBONDS: found 25822 intra-atom interactions NBONDS: found 25824 intra-atom interactions NBONDS: found 25788 intra-atom interactions NBONDS: found 25822 intra-atom interactions NBONDS: found 25832 intra-atom interactions NBONDS: found 25913 intra-atom interactions NBONDS: found 25920 intra-atom interactions NBONDS: found 25897 intra-atom interactions NBONDS: found 25865 intra-atom interactions NBONDS: found 25854 intra-atom interactions NBONDS: found 25833 intra-atom interactions NBONDS: found 25817 intra-atom interactions NBONDS: found 25863 intra-atom interactions NBONDS: found 25879 intra-atom interactions NBONDS: found 25859 intra-atom interactions NBONDS: found 25814 intra-atom interactions NBONDS: found 25792 intra-atom interactions NBONDS: found 25793 intra-atom interactions NBONDS: found 25778 intra-atom interactions NBONDS: found 25819 intra-atom interactions NBONDS: found 25842 intra-atom interactions NBONDS: found 25864 intra-atom interactions NBONDS: found 25894 intra-atom interactions NBONDS: found 25887 intra-atom interactions NBONDS: found 25882 intra-atom interactions NBONDS: found 25921 intra-atom interactions NBONDS: found 25914 intra-atom interactions NBONDS: found 25897 intra-atom interactions NBONDS: found 25904 intra-atom interactions NBONDS: found 25927 intra-atom interactions NBONDS: found 25948 intra-atom interactions NBONDS: found 25948 intra-atom interactions NBONDS: found 25956 intra-atom interactions NBONDS: found 25947 intra-atom interactions NBONDS: found 25963 intra-atom interactions NBONDS: found 25963 intra-atom interactions NBONDS: found 25969 intra-atom interactions NBONDS: found 26011 intra-atom interactions NBONDS: found 26038 intra-atom interactions NBONDS: found 26043 intra-atom interactions NBONDS: found 26021 intra-atom interactions NBONDS: found 26048 intra-atom interactions NBONDS: found 26052 intra-atom interactions NBONDS: found 26060 intra-atom interactions NBONDS: found 26086 intra-atom interactions NBONDS: found 26108 intra-atom interactions NBONDS: found 26095 intra-atom interactions NBONDS: found 26089 intra-atom interactions NBONDS: found 26029 intra-atom interactions NBONDS: found 25969 intra-atom interactions NBONDS: found 25915 intra-atom interactions NBONDS: found 25919 intra-atom interactions NBONDS: found 25924 intra-atom interactions NBONDS: found 25917 intra-atom interactions NBONDS: found 25894 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=120939.639 E(kin)=49106.290 temperature=24334.229 | | Etotal =71833.349 grad(E)=660.660 E(BOND)=31628.603 E(ANGL)=16824.728 | | E(DIHE)=0.000 E(IMPR)=7115.740 E(VDW )=340.034 E(CDIH)=1031.232 | | E(NOE )=14513.108 E(PLAN)=379.904 | ------------------------------------------------------------------------------- NBONDS: found 25888 intra-atom interactions NBONDS: found 25897 intra-atom interactions NBONDS: found 25888 intra-atom interactions NBONDS: found 25928 intra-atom interactions NBONDS: found 25955 intra-atom interactions NBONDS: found 25957 intra-atom interactions NBONDS: found 25940 intra-atom interactions NBONDS: found 25947 intra-atom interactions NBONDS: found 25968 intra-atom interactions NBONDS: found 25957 intra-atom interactions NBONDS: found 25976 intra-atom interactions NBONDS: found 25999 intra-atom interactions NBONDS: found 25968 intra-atom interactions NBONDS: found 25962 intra-atom interactions NBONDS: found 25958 intra-atom interactions NBONDS: found 25925 intra-atom interactions NBONDS: found 25933 intra-atom interactions NBONDS: found 25930 intra-atom interactions NBONDS: found 25947 intra-atom interactions NBONDS: found 25954 intra-atom interactions NBONDS: found 25989 intra-atom interactions NBONDS: found 26002 intra-atom interactions NBONDS: found 26006 intra-atom interactions NBONDS: found 26009 intra-atom interactions NBONDS: found 26011 intra-atom interactions NBONDS: found 25956 intra-atom interactions NBONDS: found 25926 intra-atom interactions NBONDS: found 25917 intra-atom interactions NBONDS: found 25929 intra-atom interactions NBONDS: found 25944 intra-atom interactions NBONDS: found 25938 intra-atom interactions NBONDS: found 25944 intra-atom interactions NBONDS: found 25981 intra-atom interactions NBONDS: found 26065 intra-atom interactions NBONDS: found 26133 intra-atom interactions NBONDS: found 26159 intra-atom interactions NBONDS: found 26184 intra-atom interactions NBONDS: found 26213 intra-atom interactions NBONDS: found 26235 intra-atom interactions NBONDS: found 26251 intra-atom interactions NBONDS: found 26264 intra-atom interactions NBONDS: found 26248 intra-atom interactions NBONDS: found 26293 intra-atom interactions NBONDS: found 26295 intra-atom interactions NBONDS: found 26326 intra-atom interactions NBONDS: found 26327 intra-atom interactions NBONDS: found 26352 intra-atom interactions NBONDS: found 26290 intra-atom interactions NBONDS: found 26279 intra-atom interactions NBONDS: found 26264 intra-atom interactions NBONDS: found 26259 intra-atom interactions NBONDS: found 26222 intra-atom interactions NBONDS: found 26225 intra-atom interactions NBONDS: found 26189 intra-atom interactions NBONDS: found 26192 intra-atom interactions NBONDS: found 26184 intra-atom interactions NBONDS: found 26204 intra-atom interactions NBONDS: found 26202 intra-atom interactions NBONDS: found 26181 intra-atom interactions NBONDS: found 26180 intra-atom interactions NBONDS: found 26178 intra-atom interactions NBONDS: found 26177 intra-atom interactions NBONDS: found 26179 intra-atom interactions NBONDS: found 26137 intra-atom interactions NBONDS: found 26141 intra-atom interactions NBONDS: found 26153 intra-atom interactions NBONDS: found 26209 intra-atom interactions NBONDS: found 26210 intra-atom interactions NBONDS: found 26228 intra-atom interactions NBONDS: found 26212 intra-atom interactions NBONDS: found 26193 intra-atom interactions NBONDS: found 26158 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=106846.073 E(kin)=43570.632 temperature=21591.078 | | Etotal =63275.441 grad(E)=675.664 E(BOND)=22825.005 E(ANGL)=16254.434 | | E(DIHE)=0.000 E(IMPR)=9654.867 E(VDW )=343.586 E(CDIH)=852.539 | | E(NOE )=12945.667 E(PLAN)=399.344 | ------------------------------------------------------------------------------- NBONDS: found 26104 intra-atom interactions NBONDS: found 26132 intra-atom interactions NBONDS: found 26120 intra-atom interactions NBONDS: found 26154 intra-atom interactions NBONDS: found 26149 intra-atom interactions NBONDS: found 26124 intra-atom interactions NBONDS: found 26151 intra-atom interactions NBONDS: found 26120 intra-atom interactions NBONDS: found 26168 intra-atom interactions NBONDS: found 26195 intra-atom interactions NBONDS: found 26197 intra-atom interactions NBONDS: found 26167 intra-atom interactions NBONDS: found 26167 intra-atom interactions NBONDS: found 26160 intra-atom interactions NBONDS: found 26135 intra-atom interactions NBONDS: found 26125 intra-atom interactions NBONDS: found 26104 intra-atom interactions NBONDS: found 26098 intra-atom interactions NBONDS: found 26078 intra-atom interactions NBONDS: found 26077 intra-atom interactions NBONDS: found 26105 intra-atom interactions NBONDS: found 26111 intra-atom interactions NBONDS: found 26101 intra-atom interactions NBONDS: found 26091 intra-atom interactions NBONDS: found 26063 intra-atom interactions NBONDS: found 26057 intra-atom interactions NBONDS: found 26063 intra-atom interactions NBONDS: found 26064 intra-atom interactions NBONDS: found 26044 intra-atom interactions NBONDS: found 26020 intra-atom interactions NBONDS: found 26060 intra-atom interactions NBONDS: found 26040 intra-atom interactions NBONDS: found 26038 intra-atom interactions NBONDS: found 26038 intra-atom interactions NBONDS: found 26051 intra-atom interactions NBONDS: found 26026 intra-atom interactions NBONDS: found 25975 intra-atom interactions NBONDS: found 25914 intra-atom interactions NBONDS: found 25852 intra-atom interactions NBONDS: found 25822 intra-atom interactions NBONDS: found 25783 intra-atom interactions NBONDS: found 25780 intra-atom interactions NBONDS: found 25776 intra-atom interactions NBONDS: found 25775 intra-atom interactions NBONDS: found 25791 intra-atom interactions NBONDS: found 25823 intra-atom interactions NBONDS: found 25790 intra-atom interactions NBONDS: found 25774 intra-atom interactions NBONDS: found 25756 intra-atom interactions NBONDS: found 25737 intra-atom interactions NBONDS: found 25752 intra-atom interactions NBONDS: found 25723 intra-atom interactions NBONDS: found 25722 intra-atom interactions NBONDS: found 25689 intra-atom interactions NBONDS: found 25658 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=50023.256 E(kin)=16979.198 temperature=8413.906 | | Etotal =33044.058 grad(E)=408.418 E(BOND)=7558.512 E(ANGL)=10912.040 | | E(DIHE)=0.000 E(IMPR)=2420.444 E(VDW )=325.506 E(CDIH)=868.233 | | E(NOE )=10572.437 E(PLAN)=386.887 | ------------------------------------------------------------------------------- NBONDS: found 25669 intra-atom interactions NBONDS: found 25698 intra-atom interactions NBONDS: found 25734 intra-atom interactions NBONDS: found 25750 intra-atom interactions NBONDS: found 25739 intra-atom interactions NBONDS: found 25735 intra-atom interactions NBONDS: found 25734 intra-atom interactions NBONDS: found 25711 intra-atom interactions NBONDS: found 25717 intra-atom interactions NBONDS: found 25733 intra-atom interactions NBONDS: found 25673 intra-atom interactions NBONDS: found 25635 intra-atom interactions NBONDS: found 25630 intra-atom interactions NBONDS: found 25606 intra-atom interactions NBONDS: found 25558 intra-atom interactions NBONDS: found 25565 intra-atom interactions NBONDS: found 25598 intra-atom interactions NBONDS: found 25609 intra-atom interactions NBONDS: found 25620 intra-atom interactions NBONDS: found 25627 intra-atom interactions NBONDS: found 25620 intra-atom interactions NBONDS: found 25618 intra-atom interactions NBONDS: found 25571 intra-atom interactions NBONDS: found 25580 intra-atom interactions NBONDS: found 25582 intra-atom interactions NBONDS: found 25632 intra-atom interactions NBONDS: found 25657 intra-atom interactions NBONDS: found 25682 intra-atom interactions NBONDS: found 25697 intra-atom interactions NBONDS: found 25698 intra-atom interactions NBONDS: found 25657 intra-atom interactions NBONDS: found 25660 intra-atom interactions NBONDS: found 25641 intra-atom interactions NBONDS: found 25624 intra-atom interactions NBONDS: found 25607 intra-atom interactions NBONDS: found 25587 intra-atom interactions NBONDS: found 25573 intra-atom interactions NBONDS: found 25616 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=33603.874 E(kin)=7806.477 temperature=3868.437 | | Etotal =25797.397 grad(E)=352.495 E(BOND)=4081.170 E(ANGL)=6870.484 | | E(DIHE)=0.000 E(IMPR)=3269.841 E(VDW )=327.097 E(CDIH)=841.595 | | E(NOE )=10038.482 E(PLAN)=368.727 | ------------------------------------------------------------------------------- NBONDS: found 25605 intra-atom interactions NBONDS: found 25589 intra-atom interactions NBONDS: found 25568 intra-atom interactions NBONDS: found 25639 intra-atom interactions NBONDS: found 25637 intra-atom interactions NBONDS: found 25716 intra-atom interactions NBONDS: found 25732 intra-atom interactions NBONDS: found 25789 intra-atom interactions NBONDS: found 25787 intra-atom interactions NBONDS: found 25811 intra-atom interactions NBONDS: found 25821 intra-atom interactions NBONDS: found 25793 intra-atom interactions NBONDS: found 25720 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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 17:44:42 created by user: COOR>ATOM 1 P GUA 1 11.872 3.941 8.682 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 11.876 4.996 9.328 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 = 2.9236 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9923 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0064 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9682 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8775 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0227 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2497 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9572 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5548 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9416 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.3139 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.3453 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.7622 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0164 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1063 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1162 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.5921 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8365 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4697 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1568 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7666 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 15518 intra-atom interactions NBONDS: found 15580 intra-atom interactions NBONDS: found 15663 intra-atom interactions NBONDS: found 15720 intra-atom interactions NBONDS: found 15793 intra-atom interactions NBONDS: found 15838 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =110064.398 grad(E)=281.253 E(BOND)=12332.863 E(VDW )=11860.898 | | E(CDIH)=4343.091 E(NOE )=80941.030 E(PLAN)=586.517 | ------------------------------------------------------------------------------- NBONDS: found 15849 intra-atom interactions NBONDS: found 15783 intra-atom interactions NBONDS: found 15713 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =59049.900 grad(E)=168.103 E(BOND)=4565.648 E(VDW )=7974.301 | | E(CDIH)=3100.795 E(NOE )=43086.329 E(PLAN)=322.827 | ------------------------------------------------------------------------------- NBONDS: found 15603 intra-atom interactions NBONDS: found 15547 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =40128.217 grad(E)=150.388 E(BOND)=2808.803 E(VDW )=5322.949 | | E(CDIH)=2366.345 E(NOE )=29423.635 E(PLAN)=206.485 | ------------------------------------------------------------------------------- NBONDS: found 15459 intra-atom interactions NBONDS: found 15319 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =31394.650 grad(E)=92.889 E(BOND)=1276.459 E(VDW )=4409.083 | | E(CDIH)=2008.095 E(NOE )=23499.867 E(PLAN)=201.146 | ------------------------------------------------------------------------------- NBONDS: found 15248 intra-atom interactions NBONDS: found 15113 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =26386.782 grad(E)=65.998 E(BOND)=802.881 E(VDW )=3531.532 | | E(CDIH)=1903.217 E(NOE )=19913.149 E(PLAN)=236.003 | ------------------------------------------------------------------------------- NBONDS: found 15006 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =22415.515 grad(E)=71.960 E(BOND)=693.238 E(VDW )=2539.942 | | E(CDIH)=1606.848 E(NOE )=17290.883 E(PLAN)=284.604 | ------------------------------------------------------------------------------- NBONDS: found 14878 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =19771.009 grad(E)=47.478 E(BOND)=439.598 E(VDW )=1868.513 | | E(CDIH)=1430.789 E(NOE )=15768.937 E(PLAN)=263.171 | ------------------------------------------------------------------------------- NBONDS: found 14706 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =17687.289 grad(E)=42.983 E(BOND)=416.171 E(VDW )=1498.842 | | E(CDIH)=1255.400 E(NOE )=14306.157 E(PLAN)=210.718 | ------------------------------------------------------------------------------- NBONDS: found 14550 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0002 ----------------------- | Etotal =16111.126 grad(E)=58.476 E(BOND)=521.131 E(VDW )=1233.745 | | E(CDIH)=1041.347 E(NOE )=13114.779 E(PLAN)=200.124 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =14827.972 grad(E)=29.082 E(BOND)=266.801 E(VDW )=1077.197 | | E(CDIH)=924.212 E(NOE )=12364.234 E(PLAN)=195.528 | ------------------------------------------------------------------------------- NBONDS: found 14327 intra-atom interactions NBONDS: found 14319 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0002 ----------------------- | Etotal =14321.657 grad(E)=55.086 E(BOND)=390.844 E(VDW )=969.211 | | E(CDIH)=1331.775 E(NOE )=11461.111 E(PLAN)=168.716 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =14021.286 grad(E)=35.575 E(BOND)=319.095 E(VDW )=975.338 | | E(CDIH)=896.756 E(NOE )=11656.761 E(PLAN)=173.337 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =14020.861 grad(E)=35.539 E(BOND)=318.887 E(VDW )=975.321 | | E(CDIH)=896.745 E(NOE )=11656.576 E(PLAN)=173.333 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =14262.603 grad(E)=36.238 E(BOND)=318.867 E(VDW )=975.319 | | E(CDIH)=1138.526 E(NOE )=11656.558 E(PLAN)=173.332 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =14020.822 grad(E)=35.535 E(BOND)=318.867 E(VDW )=975.319 | | E(CDIH)=896.744 E(NOE )=11656.558 E(PLAN)=173.332 | ------------------------------------------------------------------------------- %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 14308 intra-atom interactions NBONDS: found 14304 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =101134.612 grad(E)=340.956 E(BOND)=11822.587 E(ANGL)=67802.446 | | E(VDW )=2527.575 E(CDIH)=2522.946 E(NOE )=16064.700 E(PLAN)=394.358 | ------------------------------------------------------------------------------- NBONDS: found 14296 intra-atom interactions NBONDS: found 14248 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =71152.582 grad(E)=160.124 E(BOND)=4254.433 E(ANGL)=40010.160 | | E(VDW )=3378.540 E(CDIH)=2658.637 E(NOE )=20383.050 E(PLAN)=467.762 | ------------------------------------------------------------------------------- NBONDS: found 14182 intra-atom interactions NBONDS: found 14132 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =60586.367 grad(E)=126.519 E(BOND)=2767.904 E(ANGL)=29191.814 | | E(VDW )=3616.909 E(CDIH)=2856.706 E(NOE )=21666.739 E(PLAN)=486.295 | ------------------------------------------------------------------------------- NBONDS: found 13969 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =51718.935 grad(E)=139.565 E(BOND)=3011.400 E(ANGL)=21859.984 | | E(VDW )=2963.830 E(CDIH)=3233.240 E(NOE )=20156.154 E(PLAN)=494.326 | ------------------------------------------------------------------------------- NBONDS: found 13893 intra-atom interactions NBONDS: found 13752 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =44768.391 grad(E)=120.858 E(BOND)=2546.867 E(ANGL)=17506.409 | | E(VDW )=2709.499 E(CDIH)=3380.369 E(NOE )=18143.515 E(PLAN)=481.732 | ------------------------------------------------------------------------------- NBONDS: found 13645 intra-atom interactions NBONDS: found 13559 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =38803.113 grad(E)=103.923 E(BOND)=2005.113 E(ANGL)=13711.369 | | E(VDW )=2337.323 E(CDIH)=3263.174 E(NOE )=17056.757 E(PLAN)=429.378 | ------------------------------------------------------------------------------- NBONDS: found 13498 intra-atom interactions NBONDS: found 13407 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =34692.564 grad(E)=62.928 E(BOND)=1454.172 E(ANGL)=11455.070 | | E(VDW )=2153.453 E(CDIH)=3224.582 E(NOE )=15984.509 E(PLAN)=420.777 | ------------------------------------------------------------------------------- NBONDS: found 13348 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =31857.683 grad(E)=65.558 E(BOND)=1325.559 E(ANGL)=10436.333 | | E(VDW )=1867.239 E(CDIH)=3128.536 E(NOE )=14697.236 E(PLAN)=402.781 | ------------------------------------------------------------------------------- NBONDS: found 13242 intra-atom interactions NBONDS: found 13106 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =29792.446 grad(E)=50.152 E(BOND)=1195.967 E(ANGL)=9901.203 | | E(VDW )=1735.604 E(CDIH)=3055.262 E(NOE )=13509.645 E(PLAN)=394.766 | ----------------------------------------