X-PLOR: V3.840 user: on: Alpha/OSF at: 16-Aug-96 16:47:59 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=26589.4801940918 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 16:39:12 created by user: COOR>ATOM 1 P GUA 1 13.047 6.499 6.863 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 14.714 2.561 7.087 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 = 2.7703 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7601 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1784 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2162 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1157 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1536 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4609 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9639 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4843 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2534 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.9107 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.6229 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.4607 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2643 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2604 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4299 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8985 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0115 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8220 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2341 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0259 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 14742 intra-atom interactions NBONDS: found 14808 intra-atom interactions NBONDS: found 14948 intra-atom interactions NBONDS: found 15047 intra-atom interactions NBONDS: found 15254 intra-atom interactions NBONDS: found 15473 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =118955.273 grad(E)=447.183 E(BOND)=20461.316 E(VDW )=9448.128 | | E(CDIH)=4216.531 E(NOE )=84095.396 E(PLAN)=733.902 | ------------------------------------------------------------------------------- NBONDS: found 15548 intra-atom interactions NBONDS: found 15669 intra-atom interactions NBONDS: found 15729 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =66894.059 grad(E)=193.676 E(BOND)=5235.787 E(VDW )=7457.415 | | E(CDIH)=2908.594 E(NOE )=50782.335 E(PLAN)=509.928 | ------------------------------------------------------------------------------- NBONDS: found 15851 intra-atom interactions NBONDS: found 15944 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =48471.849 grad(E)=129.592 E(BOND)=2582.070 E(VDW )=5675.295 | | E(CDIH)=2510.079 E(NOE )=37409.246 E(PLAN)=295.159 | ------------------------------------------------------------------------------- NBONDS: found 15949 intra-atom interactions NBONDS: found 15976 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =38075.260 grad(E)=101.322 E(BOND)=1886.278 E(VDW )=4467.968 | | E(CDIH)=2295.357 E(NOE )=29199.403 E(PLAN)=226.254 | ------------------------------------------------------------------------------- NBONDS: found 15946 intra-atom interactions NBONDS: found 15869 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =30950.672 grad(E)=82.592 E(BOND)=1199.146 E(VDW )=3099.355 | | E(CDIH)=2220.215 E(NOE )=24172.992 E(PLAN)=258.964 | ------------------------------------------------------------------------------- NBONDS: found 15826 intra-atom interactions NBONDS: found 15789 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =25951.281 grad(E)=85.278 E(BOND)=1360.499 E(VDW )=2807.693 | | E(CDIH)=2013.846 E(NOE )=19456.541 E(PLAN)=312.701 | ------------------------------------------------------------------------------- NBONDS: found 15737 intra-atom interactions NBONDS: found 15610 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =21674.070 grad(E)=59.672 E(BOND)=756.157 E(VDW )=2036.765 | | E(CDIH)=1936.150 E(NOE )=16652.712 E(PLAN)=292.286 | ------------------------------------------------------------------------------- NBONDS: found 15538 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0002 ----------------------- | Etotal =19730.634 grad(E)=55.501 E(BOND)=684.976 E(VDW )=1625.732 | | E(CDIH)=2178.798 E(NOE )=14999.970 E(PLAN)=241.158 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =19804.064 grad(E)=37.760 E(BOND)=575.605 E(VDW )=1653.959 | | E(CDIH)=2208.770 E(NOE )=15119.928 E(PLAN)=245.801 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =19560.774 grad(E)=36.822 E(BOND)=575.501 E(VDW )=1654.209 | | E(CDIH)=1964.308 E(NOE )=15120.918 E(PLAN)=245.837 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =19560.774 grad(E)=36.822 E(BOND)=575.501 E(VDW )=1654.209 | | E(CDIH)=1964.308 E(NOE )=15120.918 E(PLAN)=245.837 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =19560.773 grad(E)=36.822 E(BOND)=575.501 E(VDW )=1654.209 | | E(CDIH)=1964.308 E(NOE )=15120.918 E(PLAN)=245.837 | ------------------------------------------------------------------------------- %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 15521 intra-atom interactions NBONDS: found 15497 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =114152.470 grad(E)=387.410 E(BOND)=13545.442 E(ANGL)=73073.079 | | E(VDW )=3485.388 E(CDIH)=3604.587 E(NOE )=19928.622 E(PLAN)=515.353 | ------------------------------------------------------------------------------- NBONDS: found 15434 intra-atom interactions NBONDS: found 15363 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =78190.648 grad(E)=172.259 E(BOND)=5508.712 E(ANGL)=39737.940 | | E(VDW )=3977.587 E(CDIH)=3886.733 E(NOE )=24508.142 E(PLAN)=571.533 | ------------------------------------------------------------------------------- NBONDS: found 15315 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =65908.655 grad(E)=121.571 E(BOND)=4046.021 E(ANGL)=29302.757 | | E(VDW )=3627.104 E(CDIH)=3982.872 E(NOE )=24356.315 E(PLAN)=593.587 | ------------------------------------------------------------------------------- NBONDS: found 15246 intra-atom interactions NBONDS: found 15169 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =59055.561 grad(E)=89.573 E(BOND)=3262.164 E(ANGL)=23896.121 | | E(VDW )=3286.368 E(CDIH)=4028.169 E(NOE )=24001.781 E(PLAN)=580.958 | ------------------------------------------------------------------------------- NBONDS: found 15047 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =54738.066 grad(E)=77.161 E(BOND)=2939.113 E(ANGL)=20924.894 | | E(VDW )=3101.791 E(CDIH)=4052.848 E(NOE )=23152.245 E(PLAN)=567.175 | ------------------------------------------------------------------------------- NBONDS: found 14951 intra-atom interactions NBONDS: found 14815 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =51588.398 grad(E)=69.803 E(BOND)=2602.028 E(ANGL)=18741.537 | | E(VDW )=3030.094 E(CDIH)=4106.834 E(NOE )=22575.701 E(PLAN)=532.203 | ------------------------------------------------------------------------------- NBONDS: found 14656 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =48446.444 grad(E)=59.885 E(BOND)=2153.064 E(ANGL)=16851.690 | | E(VDW )=2895.891 E(CDIH)=4166.766 E(NOE )=21860.277 E(PLAN)=518.755 | ------------------------------------------------------------------------------- NBONDS: found 14571 intra-atom interactions NBONDS: found 14510 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =44750.142 grad(E)=72.942 E(BOND)=1993.909 E(ANGL)=14420.283 | | E(VDW )=2785.176 E(CDIH)=4093.537 E(NOE )=20926.920 E(PLAN)=530.318 | ------------------------------------------------------------------------------- NBONDS: found 14485 intra-atom interactions NBONDS: found 14418 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =41631.717 grad(E)=77.345 E(BOND)=1681.924 E(ANGL)=12195.235 | | E(VDW )=2602.516 E(CDIH)=4135.699 E(NOE )=20501.925 E(PLAN)=514.418 | ------------------------------------------------------------------------------- NBONDS: found 14367 intra-atom interactions NBONDS: found 14309 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =38999.927 grad(E)=77.174 E(BOND)=1699.696 E(ANGL)=10792.798 | | E(VDW )=2451.432 E(CDIH)=4195.505 E(NOE )=19379.100 E(PLAN)=481.396 | ------------------------------------------------------------------------------- NBONDS: found 14260 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =37108.635 grad(E)=54.351 E(BOND)=1403.374 E(ANGL)=9935.516 | | E(VDW )=2327.467 E(CDIH)=4213.891 E(NOE )=18755.412 E(PLAN)=472.976 | ------------------------------------------------------------------------------- NBONDS: found 14196 intra-atom interactions NBONDS: found 14153 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =35597.500 grad(E)=54.848 E(BOND)=1260.405 E(ANGL)=9165.696 | | E(VDW )=2231.603 E(CDIH)=4147.070 E(NOE )=18308.288 E(PLAN)=484.439 | ------------------------------------------------------------------------------- NBONDS: found 14087 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =34487.043 grad(E)=35.727 E(BOND)=1171.719 E(ANGL)=8213.075 | | E(VDW )=2232.918 E(CDIH)=4127.346 E(NOE )=18251.820 E(PLAN)=490.166 | ------------------------------------------------------------------------------- NBONDS: found 14040 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =33710.532 grad(E)=37.483 E(BOND)=1167.632 E(ANGL)=7724.813 | | E(VDW )=2144.686 E(CDIH)=4122.223 E(NOE )=18068.182 E(PLAN)=482.997 | ------------------------------------------------------------------------------- NBONDS: found 13960 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =33037.413 grad(E)=31.416 E(BOND)=1106.898 E(ANGL)=7514.286 | | E(VDW )=2030.173 E(CDIH)=4039.238 E(NOE )=17871.440 E(PLAN)=475.379 | ------------------------------------------------------------------------------- NBONDS: found 13801 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =32416.582 grad(E)=42.471 E(BOND)=1154.088 E(ANGL)=7270.031 | | E(VDW )=1850.088 E(CDIH)=4041.537 E(NOE )=17627.884 E(PLAN)=472.953 | ------------------------------------------------------------------------------- NBONDS: found 13686 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =31572.367 grad(E)=37.767 E(BOND)=1123.189 E(ANGL)=7008.662 | | E(VDW )=1609.428 E(CDIH)=4068.484 E(NOE )=17297.850 E(PLAN)=464.754 | ------------------------------------------------------------------------------- NBONDS: found 13575 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =30946.389 grad(E)=38.859 E(BOND)=1062.771 E(ANGL)=6813.331 | | E(VDW )=1456.013 E(CDIH)=4058.165 E(NOE )=17103.160 E(PLAN)=452.948 | ------------------------------------------------------------------------------- NBONDS: found 13459 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =30393.004 grad(E)=29.641 E(BOND)=1035.496 E(ANGL)=6664.179 | | E(VDW )=1434.273 E(CDIH)=3958.485 E(NOE )=16862.226 E(PLAN)=438.345 | ------------------------------------------------------------------------------- NBONDS: found 13338 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =29886.913 grad(E)=32.444 E(BOND)=984.360 E(ANGL)=6555.163 | | E(VDW )=1447.469 E(CDIH)=3824.951 E(NOE )=16650.934 E(PLAN)=424.036 | ------------------------------------------------------------------------------- NBONDS: found 13245 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =29349.724 grad(E)=33.129 E(BOND)=1050.322 E(ANGL)=6338.972 | | E(VDW )=1456.151 E(CDIH)=3690.681 E(NOE )=16398.074 E(PLAN)=415.525 | ------------------------------------------------------------------------------- NBONDS: found 13134 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =28840.304 grad(E)=27.844 E(BOND)=983.481 E(ANGL)=6254.419 | | E(VDW )=1424.781 E(CDIH)=3593.967 E(NOE )=16169.203 E(PLAN)=414.452 | ------------------------------------------------------------------------------- NBONDS: found 13011 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =28446.343 grad(E)=23.676 E(BOND)=985.923 E(ANGL)=6130.977 | | E(VDW )=1401.855 E(CDIH)=3485.463 E(NOE )=16034.747 E(PLAN)=407.378 | ------------------------------------------------------------------------------- NBONDS: found 12927 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =28146.854 grad(E)=23.315 E(BOND)=905.275 E(ANGL)=6071.441 | | E(VDW )=1413.207 E(CDIH)=3350.310 E(NOE )=16006.036 E(PLAN)=400.585 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =27859.269 grad(E)=22.378 E(BOND)=916.717 E(ANGL)=6070.442 | | E(VDW )=1324.006 E(CDIH)=3269.295 E(NOE )=15887.129 E(PLAN)=391.679 | ------------------------------------------------------------------------------- NBONDS: found 12846 intra-atom interactions --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =27517.896 grad(E)=19.530 E(BOND)=905.344 E(ANGL)=6081.805 | | E(VDW )=1139.249 E(CDIH)=3213.927 E(NOE )=15795.947 E(PLAN)=381.624 | ------------------------------------------------------------------------------- NBONDS: found 12779 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =27213.475 grad(E)=23.045 E(BOND)=888.699 E(ANGL)=5993.016 | | E(VDW )=1044.324 E(CDIH)=3204.617 E(NOE )=15700.505 E(PLAN)=382.314 | ------------------------------------------------------------------------------- NBONDS: found 12781 intra-atom interactions --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =26875.728 grad(E)=24.671 E(BOND)=875.715 E(ANGL)=5862.752 | | E(VDW )=948.450 E(CDIH)=3197.994 E(NOE )=15613.420 E(PLAN)=377.397 | ------------------------------------------------------------------------------- NBONDS: found 12747 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =26520.493 grad(E)=25.534 E(BOND)=904.663 E(ANGL)=5898.589 | | E(VDW )=886.375 E(CDIH)=3133.234 E(NOE )=15331.053 E(PLAN)=366.580 | ------------------------------------------------------------------------------- NBONDS: found 12738 intra-atom interactions --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =26018.333 grad(E)=32.182 E(BOND)=896.462 E(ANGL)=6009.695 | | E(VDW )=816.314 E(CDIH)=2998.653 E(NOE )=14960.435 E(PLAN)=336.774 | ------------------------------------------------------------------------------- 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= 31483685.7 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.03354 0.07086 -0.00871 ang. mom. [amu A/ps] : 34686.72893 -11683.32366 -82539.44072 kin. ener. [Kcal/mol] : 0.50340 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -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 12738 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=35503.262 E(kin)=5679.967 temperature=2814.662 | | Etotal =29823.295 grad(E)=79.739 E(BOND)=89.646 E(ANGL)=600.969 | | E(DIHE)=0.000 E(IMPR)=10020.503 E(VDW )=816.314 E(CDIH)=2998.653 | | E(NOE )=14960.435 E(PLAN)=336.774 | ------------------------------------------------------------------------------- NBONDS: found 12742 intra-atom interactions NBONDS: found 12743 intra-atom interactions NBONDS: found 12760 intra-atom interactions NBONDS: found 12734 intra-atom interactions NBONDS: found 12784 intra-atom interactions NBONDS: found 12771 intra-atom interactions NBONDS: found 12724 intra-atom interactions NBONDS: found 12686 intra-atom interactions NBONDS: found 12665 intra-atom interactions NBONDS: found 12675 intra-atom interactions NBONDS: found 12683 intra-atom interactions NBONDS: found 12700 intra-atom interactions NBONDS: found 12773 intra-atom interactions NBONDS: found 12766 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=31531.046 E(kin)=7125.723 temperature=3531.095 | | Etotal =24405.323 grad(E)=68.670 E(BOND)=3028.126 E(ANGL)=5372.350 | | E(DIHE)=0.000 E(IMPR)=5666.832 E(VDW )=645.896 E(CDIH)=1826.653 | | E(NOE )=7688.559 E(PLAN)=176.908 | ------------------------------------------------------------------------------- NBONDS: found 12765 intra-atom interactions NBONDS: found 12754 intra-atom interactions NBONDS: found 12742 intra-atom interactions NBONDS: found 12723 intra-atom interactions NBONDS: found 12715 intra-atom interactions NBONDS: found 12700 intra-atom interactions NBONDS: found 12664 intra-atom interactions NBONDS: found 12613 intra-atom interactions NBONDS: found 12567 intra-atom interactions NBONDS: found 12493 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=28677.451 E(kin)=6352.443 temperature=3147.902 | | Etotal =22325.008 grad(E)=67.870 E(BOND)=2748.669 E(ANGL)=4639.884 | | E(DIHE)=0.000 E(IMPR)=5809.995 E(VDW )=376.496 E(CDIH)=1556.534 | | E(NOE )=7004.654 E(PLAN)=188.775 | ------------------------------------------------------------------------------- NBONDS: found 12428 intra-atom interactions NBONDS: found 12374 intra-atom interactions NBONDS: found 12257 intra-atom interactions NBONDS: found 12171 intra-atom interactions NBONDS: found 12073 intra-atom interactions NBONDS: found 12059 intra-atom interactions NBONDS: found 11990 intra-atom interactions NBONDS: found 11990 intra-atom interactions NBONDS: found 12006 intra-atom interactions NBONDS: found 11997 intra-atom interactions NBONDS: found 11966 intra-atom interactions NBONDS: found 11981 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=28525.471 E(kin)=6760.018 temperature=3349.873 | | Etotal =21765.453 grad(E)=67.942 E(BOND)=2727.097 E(ANGL)=5152.518 | | E(DIHE)=0.000 E(IMPR)=5443.713 E(VDW )=406.632 E(CDIH)=1052.769 | | E(NOE )=6745.117 E(PLAN)=237.609 | ------------------------------------------------------------------------------- NBONDS: found 11916 intra-atom interactions NBONDS: found 11898 intra-atom interactions NBONDS: found 11887 intra-atom interactions NBONDS: found 11857 intra-atom interactions NBONDS: found 11791 intra-atom interactions NBONDS: found 11776 intra-atom interactions NBONDS: found 11751 intra-atom interactions NBONDS: found 11708 intra-atom interactions NBONDS: found 11668 intra-atom interactions NBONDS: found 11682 intra-atom interactions NBONDS: found 11660 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=26578.333 E(kin)=6040.034 temperature=2993.091 | | Etotal =20538.298 grad(E)=69.107 E(BOND)=2750.867 E(ANGL)=4370.038 | | E(DIHE)=0.000 E(IMPR)=5093.512 E(VDW )=419.514 E(CDIH)=1169.243 | | E(NOE )=6500.842 E(PLAN)=234.283 | ------------------------------------------------------------------------------- NBONDS: found 11646 intra-atom interactions NBONDS: found 11645 intra-atom interactions NBONDS: found 11626 intra-atom interactions NBONDS: found 11610 intra-atom interactions NBONDS: found 11658 intra-atom interactions NBONDS: found 11675 intra-atom interactions NBONDS: found 11685 intra-atom interactions NBONDS: found 11694 intra-atom interactions NBONDS: found 11723 intra-atom interactions NBONDS: found 11685 intra-atom interactions NBONDS: found 11685 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=25888.334 E(kin)=6274.828 temperature=3109.441 | | Etotal =19613.506 grad(E)=62.878 E(BOND)=2512.400 E(ANGL)=4243.437 | | E(DIHE)=0.000 E(IMPR)=5153.846 E(VDW )=330.944 E(CDIH)=1198.048 | | E(NOE )=5939.414 E(PLAN)=235.417 | ------------------------------------------------------------------------------- NBONDS: found 11643 intra-atom interactions NBONDS: found 11625 intra-atom interactions NBONDS: found 11588 intra-atom interactions NBONDS: found 11583 intra-atom interactions NBONDS: found 11579 intra-atom interactions NBONDS: found 11544 intra-atom interactions NBONDS: found 11551 intra-atom interactions NBONDS: found 11602 intra-atom interactions NBONDS: found 11647 intra-atom interactions NBONDS: found 11614 intra-atom interactions NBONDS: found 11649 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=25689.070 E(kin)=6362.176 temperature=3152.726 | | Etotal =19326.894 grad(E)=100.740 E(BOND)=2503.899 E(ANGL)=4144.104 | | E(DIHE)=0.000 E(IMPR)=5423.670 E(VDW )=377.069 E(CDIH)=1043.618 | | E(NOE )=5701.988 E(PLAN)=132.545 | ------------------------------------------------------------------------------- NBONDS: found 11600 intra-atom interactions NBONDS: found 11562 intra-atom interactions NBONDS: found 11537 intra-atom interactions NBONDS: found 11510 intra-atom interactions NBONDS: found 11478 intra-atom interactions NBONDS: found 11495 intra-atom interactions NBONDS: found 11502 intra-atom interactions NBONDS: found 11448 intra-atom interactions NBONDS: found 11485 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=24802.721 E(kin)=6098.947 temperature=3022.285 | | Etotal =18703.774 grad(E)=64.976 E(BOND)=2506.578 E(ANGL)=4296.322 | | E(DIHE)=0.000 E(IMPR)=4939.949 E(VDW )=288.196 E(CDIH)=995.819 | | E(NOE )=5509.296 E(PLAN)=167.613 | ------------------------------------------------------------------------------- NBONDS: found 11535 intra-atom interactions NBONDS: found 11523 intra-atom interactions NBONDS: found 11501 intra-atom interactions NBONDS: found 11479 intra-atom interactions NBONDS: found 11498 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 -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] : 0.00001 -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] : 0.00001 -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 11512 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=35921.423 E(kin)=6225.760 temperature=3085.125 | | Etotal =29695.663 grad(E)=118.742 E(BOND)=4576.898 E(ANGL)=8318.979 | | E(DIHE)=0.000 E(IMPR)=9706.314 E(VDW )=243.794 E(CDIH)=1064.489 | | E(NOE )=5621.296 E(PLAN)=163.893 | ------------------------------------------------------------------------------- NBONDS: found 11544 intra-atom interactions NBONDS: found 11599 intra-atom interactions NBONDS: found 11589 intra-atom interactions NBONDS: found 11652 intra-atom interactions NBONDS: found 11692 intra-atom interactions NBONDS: found 11694 intra-atom interactions NBONDS: found 11687 intra-atom interactions NBONDS: found 11632 intra-atom interactions NBONDS: found 11632 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=32070.588 E(kin)=7050.077 temperature=3493.609 | | Etotal =25020.511 grad(E)=93.142 E(BOND)=2880.327 E(ANGL)=5351.759 | | E(DIHE)=0.000 E(IMPR)=8522.486 E(VDW )=292.270 E(CDIH)=1254.078 | | E(NOE )=6490.507 E(PLAN)=229.085 | ------------------------------------------------------------------------------- NBONDS: found 11656 intra-atom interactions NBONDS: found 11655 intra-atom interactions NBONDS: found 11628 intra-atom interactions NBONDS: found 11657 intra-atom interactions NBONDS: found 11646 intra-atom interactions NBONDS: found 11662 intra-atom interactions NBONDS: found 11649 intra-atom interactions NBONDS: found 11565 intra-atom interactions NBONDS: found 11558 intra-atom interactions NBONDS: found 11575 intra-atom interactions NBONDS: found 11573 intra-atom interactions NBONDS: found 11535 intra-atom interactions NBONDS: found 11556 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=30656.073 E(kin)=6367.737 temperature=3155.481 | | Etotal =24288.336 grad(E)=99.784 E(BOND)=2851.385 E(ANGL)=4743.229 | | E(DIHE)=0.000 E(IMPR)=8377.669 E(VDW )=446.640 E(CDIH)=1193.635 | | E(NOE )=6444.722 E(PLAN)=231.055 | ------------------------------------------------------------------------------- NBONDS: found 11516 intra-atom interactions NBONDS: found 11523 intra-atom interactions NBONDS: found 11513 intra-atom interactions NBONDS: found 11515 intra-atom interactions NBONDS: found 11563 intra-atom interactions NBONDS: found 11555 intra-atom interactions NBONDS: found 11563 intra-atom interactions NBONDS: found 11535 intra-atom interactions NBONDS: found 11529 intra-atom interactions NBONDS: found 11524 intra-atom interactions NBONDS: found 11500 intra-atom interactions NBONDS: found 11512 intra-atom interactions NBONDS: found 11505 intra-atom interactions NBONDS: found 11510 intra-atom interactions NBONDS: found 11512 intra-atom interactions NBONDS: found 11510 intra-atom interactions NBONDS: found 11478 intra-atom interactions NBONDS: found 11443 intra-atom interactions NBONDS: found 11381 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=30450.658 E(kin)=6517.182 temperature=3229.537 | | Etotal =23933.476 grad(E)=95.513 E(BOND)=2933.383 E(ANGL)=4987.114 | | E(DIHE)=0.000 E(IMPR)=8168.819 E(VDW )=348.485 E(CDIH)=982.371 | | E(NOE )=6256.235 E(PLAN)=257.068 | ------------------------------------------------------------------------------- NBONDS: found 11412 intra-atom interactions NBONDS: found 11424 intra-atom interactions NBONDS: found 11424 intra-atom interactions NBONDS: found 11423 intra-atom interactions NBONDS: found 11466 intra-atom interactions NBONDS: found 11478 intra-atom interactions NBONDS: found 11475 intra-atom interactions NBONDS: found 11446 intra-atom interactions NBONDS: found 11473 intra-atom interactions NBONDS: found 11437 intra-atom interactions NBONDS: found 11413 intra-atom interactions NBONDS: found 11400 intra-atom interactions NBONDS: found 11395 intra-atom interactions NBONDS: found 11333 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=29711.524 E(kin)=5871.861 temperature=2909.754 | | Etotal =23839.662 grad(E)=98.256 E(BOND)=2553.079 E(ANGL)=4667.985 | | E(DIHE)=0.000 E(IMPR)=8387.592 E(VDW )=359.791 E(CDIH)=1102.857 | | E(NOE )=6568.182 E(PLAN)=200.176 | ------------------------------------------------------------------------------- NBONDS: found 11356 intra-atom interactions NBONDS: found 11372 intra-atom interactions NBONDS: found 11389 intra-atom interactions NBONDS: found 11369 intra-atom interactions NBONDS: found 11350 intra-atom interactions NBONDS: found 11373 intra-atom interactions NBONDS: found 11386 intra-atom interactions NBONDS: found 11375 intra-atom interactions NBONDS: found 11362 intra-atom interactions NBONDS: found 11371 intra-atom interactions NBONDS: found 11333 intra-atom interactions NBONDS: found 11358 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=29528.539 E(kin)=6058.142 temperature=3002.064 | | Etotal =23470.398 grad(E)=93.706 E(BOND)=2717.958 E(ANGL)=4869.522 | | E(DIHE)=0.000 E(IMPR)=8104.626 E(VDW )=303.697 E(CDIH)=1006.877 | | E(NOE )=6261.756 E(PLAN)=205.963 | ------------------------------------------------------------------------------- NBONDS: found 11396 intra-atom interactions NBONDS: found 11365 intra-atom interactions NBONDS: found 11364 intra-atom interactions NBONDS: found 11368 intra-atom interactions NBONDS: found 11346 intra-atom interactions NBONDS: found 11385 intra-atom interactions NBONDS: found 11396 intra-atom interactions NBONDS: found 11406 intra-atom interactions NBONDS: found 11408 intra-atom interactions NBONDS: found 11403 intra-atom interactions NBONDS: found 11411 intra-atom interactions NBONDS: found 11405 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=29465.232 E(kin)=5865.404 temperature=2906.554 | | Etotal =23599.828 grad(E)=102.290 E(BOND)=2612.760 E(ANGL)=5002.871 | | E(DIHE)=0.000 E(IMPR)=8322.445 E(VDW )=259.843 E(CDIH)=1057.961 | | E(NOE )=6203.658 E(PLAN)=140.289 | ------------------------------------------------------------------------------- NBONDS: found 11402 intra-atom interactions NBONDS: found 11422 intra-atom interactions NBONDS: found 11448 intra-atom interactions NBONDS: found 11448 intra-atom interactions NBONDS: found 11464 intra-atom interactions NBONDS: found 11511 intra-atom interactions NBONDS: found 11563 intra-atom interactions NBONDS: found 11581 intra-atom interactions NBONDS: found 11592 intra-atom interactions NBONDS: found 11615 intra-atom interactions NBONDS: found 11638 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=29532.354 E(kin)=6050.760 temperature=2998.406 | | Etotal =23481.594 grad(E)=105.854 E(BOND)=2469.808 E(ANGL)=4886.923 | | E(DIHE)=0.000 E(IMPR)=8381.865 E(VDW )=352.183 E(CDIH)=996.254 | | E(NOE )=6184.294 E(PLAN)=210.266 | ------------------------------------------------------------------------------- NBONDS: found 11632 intra-atom interactions NBONDS: found 11609 intra-atom interactions NBONDS: found 11559 intra-atom interactions NBONDS: found 11527 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 -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] : 0.00001 -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] : 0.00001 -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 11522 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=37701.004 E(kin)=6032.346 temperature=2989.281 | | Etotal =31668.658 grad(E)=110.555 E(BOND)=2746.481 E(ANGL)=4979.446 | | E(DIHE)=0.000 E(IMPR)=16413.581 E(VDW )=333.635 E(CDIH)=971.709 | | E(NOE )=6031.532 E(PLAN)=192.275 | ------------------------------------------------------------------------------- NBONDS: found 11530 intra-atom interactions NBONDS: found 11575 intra-atom interactions NBONDS: found 11542 intra-atom interactions NBONDS: found 11548 intra-atom interactions NBONDS: found 11537 intra-atom interactions NBONDS: found 11567 intra-atom interactions NBONDS: found 11596 intra-atom interactions NBONDS: found 11601 intra-atom interactions NBONDS: found 11600 intra-atom interactions NBONDS: found 11621 intra-atom interactions NBONDS: found 11654 intra-atom interactions NBONDS: found 11650 intra-atom interactions NBONDS: found 11695 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=34046.577 E(kin)=6979.020 temperature=3458.397 | | Etotal =27067.557 grad(E)=96.196 E(BOND)=3394.579 E(ANGL)=7164.445 | | E(DIHE)=0.000 E(IMPR)=6624.953 E(VDW )=391.487 E(CDIH)=1489.190 | | E(NOE )=7727.904 E(PLAN)=274.999 | ------------------------------------------------------------------------------- NBONDS: found 11737 intra-atom interactions NBONDS: found 11771 intra-atom interactions NBONDS: found 11804 intra-atom interactions NBONDS: found 11851 intra-atom interactions NBONDS: found 11888 intra-atom interactions NBONDS: found 11882 intra-atom interactions NBONDS: found 11898 intra-atom interactions NBONDS: found 11873 intra-atom interactions NBONDS: found 11899 intra-atom interactions NBONDS: found 11888 intra-atom interactions NBONDS: found 11922 intra-atom interactions NBONDS: found 11959 intra-atom interactions NBONDS: found 11962 intra-atom interactions NBONDS: found 11987 intra-atom interactions NBONDS: found 12016 intra-atom interactions NBONDS: found 12024 intra-atom interactions NBONDS: found 12042 intra-atom interactions NBONDS: found 12047 intra-atom interactions NBONDS: found 12060 intra-atom interactions NBONDS: found 12093 intra-atom interactions NBONDS: found 12122 intra-atom interactions NBONDS: found 12189 intra-atom interactions NBONDS: found 12210 intra-atom interactions NBONDS: found 12201 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=31634.754 E(kin)=8024.845 temperature=3976.648 | | Etotal =23609.909 grad(E)=105.716 E(BOND)=3467.903 E(ANGL)=6914.892 | | E(DIHE)=0.000 E(IMPR)=3566.142 E(VDW )=437.714 E(CDIH)=1537.569 | | E(NOE )=7517.568 E(PLAN)=168.119 | ------------------------------------------------------------------------------- NBONDS: found 12226 intra-atom interactions NBONDS: found 12264 intra-atom interactions NBONDS: found 12289 intra-atom interactions NBONDS: found 12315 intra-atom interactions NBONDS: found 12306 intra-atom interactions NBONDS: found 12307 intra-atom interactions NBONDS: found 12302 intra-atom interactions NBONDS: found 12321 intra-atom interactions NBONDS: found 12363 intra-atom interactions NBONDS: found 12404 intra-atom interactions NBONDS: found 12423 intra-atom interactions NBONDS: found 12439 intra-atom interactions NBONDS: found 12494 intra-atom interactions NBONDS: found 12484 intra-atom interactions NBONDS: found 12511 intra-atom interactions NBONDS: found 12525 intra-atom interactions NBONDS: found 12529 intra-atom interactions NBONDS: found 12547 intra-atom interactions NBONDS: found 12559 intra-atom interactions NBONDS: found 12620 intra-atom interactions NBONDS: found 12630 intra-atom interactions NBONDS: found 12627 intra-atom interactions NBONDS: found 12628 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=29605.998 E(kin)=6606.054 temperature=3273.577 | | Etotal =22999.944 grad(E)=101.334 E(BOND)=3127.808 E(ANGL)=6658.760 | | E(DIHE)=0.000 E(IMPR)=3222.950 E(VDW )=458.427 E(CDIH)=1704.482 | | E(NOE )=7619.806 E(PLAN)=207.712 | ------------------------------------------------------------------------------- NBONDS: found 12643 intra-atom interactions NBONDS: found 12678 intra-atom interactions NBONDS: found 12687 intra-atom interactions NBONDS: found 12698 intra-atom interactions NBONDS: found 12697 intra-atom interactions NBONDS: found 12709 intra-atom interactions NBONDS: found 12728 intra-atom interactions NBONDS: found 12725 intra-atom interactions NBONDS: found 12724 intra-atom interactions NBONDS: found 12716 intra-atom interactions NBONDS: found 12734 intra-atom interactions NBONDS: found 12766 intra-atom interactions NBONDS: found 12786 intra-atom interactions NBONDS: found 12802 intra-atom interactions NBONDS: found 12812 intra-atom interactions NBONDS: found 12800 intra-atom interactions NBONDS: found 12794 intra-atom interactions NBONDS: found 12803 intra-atom interactions NBONDS: found 12819 intra-atom interactions NBONDS: found 12826 intra-atom interactions NBONDS: found 12853 intra-atom interactions NBONDS: found 12868 intra-atom interactions NBONDS: found 12848 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=34353.358 E(kin)=9234.959 temperature=4576.310 | | Etotal =25118.399 grad(E)=115.044 E(BOND)=3945.492 E(ANGL)=6838.432 | | E(DIHE)=0.000 E(IMPR)=3901.916 E(VDW )=464.252 E(CDIH)=1679.386 | | E(NOE )=8071.144 E(PLAN)=217.776 | ------------------------------------------------------------------------------- NBONDS: found 12863 intra-atom interactions NBONDS: found 12860 intra-atom interactions NBONDS: found 12867 intra-atom interactions NBONDS: found 12900 intra-atom interactions NBONDS: found 12915 intra-atom interactions NBONDS: found 12951 intra-atom interactions NBONDS: found 12963 intra-atom interactions NBONDS: found 12995 intra-atom interactions NBONDS: found 13040 intra-atom interactions NBONDS: found 13030 intra-atom interactions NBONDS: found 13050 intra-atom interactions NBONDS: found 13086 intra-atom interactions NBONDS: found 13090 intra-atom interactions NBONDS: found 13115 intra-atom interactions NBONDS: found 13133 intra-atom interactions NBONDS: found 13146 intra-atom interactions NBONDS: found 13150 intra-atom interactions NBONDS: found 13148 intra-atom interactions NBONDS: found 13172 intra-atom interactions NBONDS: found 13161 intra-atom interactions NBONDS: found 13174 intra-atom interactions NBONDS: found 13184 intra-atom interactions NBONDS: found 13201 intra-atom interactions NBONDS: found 13210 intra-atom interactions NBONDS: found 13265 intra-atom interactions NBONDS: found 13283 intra-atom interactions NBONDS: found 13289 intra-atom interactions NBONDS: found 13297 intra-atom interactions NBONDS: found 13322 intra-atom interactions NBONDS: found 13337 intra-atom interactions NBONDS: found 13347 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=32196.651 E(kin)=6583.680 temperature=3262.490 | | Etotal =25612.972 grad(E)=152.781 E(BOND)=5049.301 E(ANGL)=7265.467 | | E(DIHE)=0.000 E(IMPR)=4080.145 E(VDW )=478.251 E(CDIH)=1504.509 | | E(NOE )=7085.965 E(PLAN)=149.334 | ------------------------------------------------------------------------------- NBONDS: found 13352 intra-atom interactions NBONDS: found 13366 intra-atom interactions NBONDS: found 13399 intra-atom interactions NBONDS: found 13446 intra-atom interactions NBONDS: found 13486 intra-atom interactions NBONDS: found 13485 intra-atom interactions NBONDS: found 13504 intra-atom interactions NBONDS: found 13507 intra-atom interactions NBONDS: found 13498 intra-atom interactions NBONDS: found 13494 intra-atom interactions NBONDS: found 13506 intra-atom interactions NBONDS: found 13503 intra-atom interactions NBONDS: found 13469 intra-atom interactions NBONDS: found 13461 intra-atom interactions NBONDS: found 13447 intra-atom interactions NBONDS: found 13453 intra-atom interactions NBONDS: found 13460 intra-atom interactions NBONDS: found 13443 intra-atom interactions NBONDS: found 13475 intra-atom interactions NBONDS: found 13492 intra-atom interactions NBONDS: found 13485 intra-atom interactions NBONDS: found 13497 intra-atom interactions NBONDS: found 13466 intra-atom interactions NBONDS: found 13469 intra-atom interactions NBONDS: found 13457 intra-atom interactions NBONDS: found 13437 intra-atom interactions NBONDS: found 13436 intra-atom interactions NBONDS: found 13439 intra-atom interactions NBONDS: found 13449 intra-atom interactions NBONDS: found 13418 intra-atom interactions NBONDS: found 13405 intra-atom interactions NBONDS: found 13401 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=32183.325 E(kin)=7976.403 temperature=3952.642 | | Etotal =24206.922 grad(E)=124.534 E(BOND)=5143.751 E(ANGL)=6657.053 | | E(DIHE)=0.000 E(IMPR)=3102.558 E(VDW )=484.393 E(CDIH)=1532.798 | | E(NOE )=7062.321 E(PLAN)=224.049 | ------------------------------------------------------------------------------- NBONDS: found 13393 intra-atom interactions NBONDS: found 13395 intra-atom interactions NBONDS: found 13409 intra-atom interactions NBONDS: found 13411 intra-atom interactions NBONDS: found 13422 intra-atom interactions NBONDS: found 13450 intra-atom interactions NBONDS: found 13463 intra-atom interactions NBONDS: found 13487 intra-atom interactions NBONDS: found 13519 intra-atom interactions NBONDS: found 13501 intra-atom interactions NBONDS: found 13494 intra-atom interactions NBONDS: found 13504 intra-atom interactions NBONDS: found 13476 intra-atom interactions NBONDS: found 13489 intra-atom interactions NBONDS: found 13481 intra-atom interactions NBONDS: found 13482 intra-atom interactions NBONDS: found 13491 intra-atom interactions NBONDS: found 13493 intra-atom interactions NBONDS: found 13470 intra-atom interactions NBONDS: found 13460 intra-atom interactions NBONDS: found 13442 intra-atom interactions NBONDS: found 13454 intra-atom interactions NBONDS: found 13441 intra-atom interactions NBONDS: found 13458 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=28529.344 E(kin)=5789.233 temperature=2868.808 | | Etotal =22740.110 grad(E)=151.043 E(BOND)=4121.727 E(ANGL)=6585.367 | | E(DIHE)=0.000 E(IMPR)=3016.458 E(VDW )=484.135 E(CDIH)=1658.715 | | E(NOE )=6713.447 E(PLAN)=160.261 | ------------------------------------------------------------------------------- NBONDS: found 13529 intra-atom interactions NBONDS: found 13554 intra-atom interactions NBONDS: found 13534 intra-atom interactions NBONDS: found 13504 intra-atom interactions NBONDS: found 13487 intra-atom interactions NBONDS: found 13447 intra-atom interactions NBONDS: found 13436 intra-atom interactions NBONDS: found 13414 intra-atom interactions NBONDS: found 13402 intra-atom interactions NBONDS: found 13417 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 -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] : 0.00001 -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] : 0.00001 -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 12119 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=39604.434 E(kin)=6637.130 temperature=3288.976 | | Etotal =32967.304 grad(E)=208.879 E(BOND)=6655.767 E(ANGL)=12981.752 | | E(DIHE)=0.000 E(IMPR)=4880.385 E(VDW )=90.933 E(CDIH)=1518.141 | | E(NOE )=6709.491 E(PLAN)=130.835 | ------------------------------------------------------------------------------- NBONDS: found 12134 intra-atom interactions NBONDS: found 12138 intra-atom interactions NBONDS: found 12139 intra-atom interactions NBONDS: found 12122 intra-atom interactions NBONDS: found 12167 intra-atom interactions NBONDS: found 12169 intra-atom interactions NBONDS: found 12178 intra-atom interactions NBONDS: found 12192 intra-atom interactions NBONDS: found 12234 intra-atom interactions NBONDS: found 12283 intra-atom interactions NBONDS: found 12333 intra-atom interactions NBONDS: found 12351 intra-atom interactions NBONDS: found 12431 intra-atom interactions NBONDS: found 12445 intra-atom interactions NBONDS: found 12502 intra-atom interactions NBONDS: found 12563 intra-atom interactions NBONDS: found 12581 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=34099.408 E(kin)=7510.671 temperature=3721.853 | | Etotal =26588.737 grad(E)=150.769 E(BOND)=3323.626 E(ANGL)=8330.332 | | E(DIHE)=0.000 E(IMPR)=3255.331 E(VDW )=97.027 E(CDIH)=1770.171 | | E(NOE )=9626.241 E(PLAN)=186.009 | ------------------------------------------------------------------------------- NBONDS: found 12608 intra-atom interactions NBONDS: found 12592 intra-atom interactions NBONDS: found 12639 intra-atom interactions NBONDS: found 12618 intra-atom interactions NBONDS: found 12641 intra-atom interactions NBONDS: found 12677 intra-atom interactions NBONDS: found 12708 intra-atom interactions NBONDS: found 12709 intra-atom interactions NBONDS: found 12740 intra-atom interactions NBONDS: found 12779 intra-atom interactions NBONDS: found 12807 intra-atom interactions NBONDS: found 12843 intra-atom interactions NBONDS: found 12856 intra-atom interactions NBONDS: found 12921 intra-atom interactions NBONDS: found 12959 intra-atom interactions NBONDS: found 13010 intra-atom interactions NBONDS: found 12997 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=33067.311 E(kin)=7190.731 temperature=3563.309 | | Etotal =25876.580 grad(E)=138.216 E(BOND)=3650.756 E(ANGL)=7944.263 | | E(DIHE)=0.000 E(IMPR)=2972.877 E(VDW )=102.912 E(CDIH)=1754.028 | | E(NOE )=9253.973 E(PLAN)=197.770 | ------------------------------------------------------------------------------- NBONDS: found 12990 intra-atom interactions NBONDS: found 12993 intra-atom interactions NBONDS: found 13054 intra-atom interactions NBONDS: found 13074 intra-atom interactions NBONDS: found 13120 intra-atom interactions NBONDS: found 13131 intra-atom interactions NBONDS: found 13166 intra-atom interactions NBONDS: found 13197 intra-atom interactions NBONDS: found 13208 intra-atom interactions NBONDS: found 13225 intra-atom interactions NBONDS: found 13246 intra-atom interactions NBONDS: found 13282 intra-atom interactions NBONDS: found 13294 intra-atom interactions NBONDS: found 13335 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=31814.066 E(kin)=6135.230 temperature=3040.264 | | Etotal =25678.836 grad(E)=143.429 E(BOND)=3796.988 E(ANGL)=7390.660 | | E(DIHE)=0.000 E(IMPR)=2923.830 E(VDW )=106.641 E(CDIH)=1855.589 | | E(NOE )=9395.145 E(PLAN)=209.984 | ------------------------------------------------------------------------------- NBONDS: found 13352 intra-atom interactions NBONDS: found 13327 intra-atom interactions NBONDS: found 13367 intra-atom interactions NBONDS: found 13441 intra-atom interactions NBONDS: found 13453 intra-atom interactions NBONDS: found 13514 intra-atom interactions NBONDS: found 13563 intra-atom interactions NBONDS: found 13590 intra-atom interactions NBONDS: found 13635 intra-atom interactions NBONDS: found 13692 intra-atom interactions NBONDS: found 13738 intra-atom interactions NBONDS: found 13770 intra-atom interactions NBONDS: found 13856 intra-atom interactions NBONDS: found 13914 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=31561.249 E(kin)=6469.668 temperature=3205.992 | | Etotal =25091.581 grad(E)=136.239 E(BOND)=3070.922 E(ANGL)=7627.113 | | E(DIHE)=0.000 E(IMPR)=3164.682 E(VDW )=111.094 E(CDIH)=1820.496 | | E(NOE )=9182.733 E(PLAN)=114.541 | ------------------------------------------------------------------------------- NBONDS: found 13950 intra-atom interactions NBONDS: found 14010 intra-atom interactions NBONDS: found 14060 intra-atom interactions NBONDS: found 14076 intra-atom interactions NBONDS: found 14095 intra-atom interactions NBONDS: found 14106 intra-atom interactions NBONDS: found 14094 intra-atom interactions NBONDS: found 14113 intra-atom interactions NBONDS: found 14109 intra-atom interactions NBONDS: found 14171 intra-atom interactions NBONDS: found 14244 intra-atom interactions NBONDS: found 14312 intra-atom interactions NBONDS: found 14412 intra-atom interactions NBONDS: found 14442 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=31452.900 E(kin)=5950.831 temperature=2948.887 | | Etotal =25502.069 grad(E)=137.989 E(BOND)=3298.834 E(ANGL)=7416.543 | | E(DIHE)=0.000 E(IMPR)=3244.160 E(VDW )=119.266 E(CDIH)=1728.229 | | E(NOE )=9551.644 E(PLAN)=143.393 | ------------------------------------------------------------------------------- NBONDS: found 14493 intra-atom interactions NBONDS: found 14523 intra-atom interactions NBONDS: found 14613 intra-atom interactions NBONDS: found 14671 intra-atom interactions NBONDS: found 14704 intra-atom interactions NBONDS: found 14710 intra-atom interactions NBONDS: found 14739 intra-atom interactions NBONDS: found 14771 intra-atom interactions NBONDS: found 14827 intra-atom interactions NBONDS: found 14786 intra-atom interactions NBONDS: found 14799 intra-atom interactions NBONDS: found 14850 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=31082.873 E(kin)=6217.789 temperature=3081.176 | | Etotal =24865.084 grad(E)=140.735 E(BOND)=2901.507 E(ANGL)=7987.491 | | E(DIHE)=0.000 E(IMPR)=2989.434 E(VDW )=130.006 E(CDIH)=1646.906 | | E(NOE )=8966.171 E(PLAN)=243.569 | ------------------------------------------------------------------------------- NBONDS: found 14847 intra-atom interactions NBONDS: found 14874 intra-atom interactions NBONDS: found 14905 intra-atom interactions NBONDS: found 14931 intra-atom interactions NBONDS: found 14984 intra-atom interactions NBONDS: found 14954 intra-atom interactions NBONDS: found 15004 intra-atom interactions NBONDS: found 15041 intra-atom interactions NBONDS: found 15080 intra-atom interactions NBONDS: found 15161 intra-atom interactions NBONDS: found 15171 intra-atom interactions NBONDS: found 15248 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=30827.644 E(kin)=6011.618 temperature=2979.009 | | Etotal =24816.026 grad(E)=135.459 E(BOND)=3292.043 E(ANGL)=7194.211 | | E(DIHE)=0.000 E(IMPR)=3233.104 E(VDW )=133.655 E(CDIH)=1730.308 | | E(NOE )=9014.302 E(PLAN)=218.404 | ------------------------------------------------------------------------------- NBONDS: found 15290 intra-atom interactions NBONDS: found 15363 intra-atom interactions NBONDS: found 15348 intra-atom interactions NBONDS: found 15386 intra-atom interactions NBONDS: found 15441 intra-atom interactions NBONDS: found 15489 intra-atom interactions NBONDS: found 15543 intra-atom interactions NBONDS: found 15566 intra-atom interactions NBONDS: found 15586 intra-atom interactions NBONDS: found 15622 intra-atom interactions NBONDS: found 15635 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=30746.019 E(kin)=5918.866 temperature=2933.047 | | Etotal =24827.153 grad(E)=132.150 E(BOND)=3215.627 E(ANGL)=7642.178 | | E(DIHE)=0.000 E(IMPR)=2860.547 E(VDW )=141.775 E(CDIH)=1661.485 | | E(NOE )=9073.082 E(PLAN)=232.459 | ------------------------------------------------------------------------------- NBONDS: found 15679 intra-atom interactions NBONDS: found 15819 intra-atom interactions NBONDS: found 15825 intra-atom interactions NBONDS: found 15847 intra-atom interactions NBONDS: found 15865 intra-atom interactions NBONDS: found 15919 intra-atom interactions NBONDS: found 16013 intra-atom interactions NBONDS: found 16043 intra-atom interactions NBONDS: found 16042 intra-atom interactions NBONDS: found 16125 intra-atom interactions NBONDS: found 16189 intra-atom interactions NBONDS: found 16200 intra-atom interactions NBONDS: found 16190 intra-atom interactions NBONDS: found 16207 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=36929.593 E(kin)=9738.581 temperature=4825.876 | | Etotal =27191.012 grad(E)=162.133 E(BOND)=4881.730 E(ANGL)=7705.178 | | E(DIHE)=0.000 E(IMPR)=3209.792 E(VDW )=153.556 E(CDIH)=1755.563 | | E(NOE )=9196.978 E(PLAN)=288.215 | ------------------------------------------------------------------------------- NBONDS: found 16209 intra-atom interactions NBONDS: found 16214 intra-atom interactions NBONDS: found 16223 intra-atom interactions NBONDS: found 16244 intra-atom interactions NBONDS: found 16222 intra-atom interactions NBONDS: found 16210 intra-atom interactions NBONDS: found 16184 intra-atom interactions NBONDS: found 16158 intra-atom interactions NBONDS: found 16156 intra-atom interactions NBONDS: found 16154 intra-atom interactions NBONDS: found 16158 intra-atom interactions NBONDS: found 16144 intra-atom interactions NBONDS: found 16116 intra-atom interactions NBONDS: found 16110 intra-atom interactions NBONDS: found 16083 intra-atom interactions NBONDS: found 16091 intra-atom interactions NBONDS: found 16120 intra-atom interactions NBONDS: found 16099 intra-atom interactions NBONDS: found 16113 intra-atom interactions NBONDS: found 16119 intra-atom interactions NBONDS: found 16106 intra-atom interactions NBONDS: found 16114 intra-atom interactions NBONDS: found 16102 intra-atom interactions NBONDS: found 16104 intra-atom interactions NBONDS: found 16118 intra-atom interactions NBONDS: found 16108 intra-atom interactions NBONDS: found 16089 intra-atom interactions NBONDS: found 16044 intra-atom interactions NBONDS: found 16054 intra-atom interactions NBONDS: found 16063 intra-atom interactions NBONDS: found 16081 intra-atom interactions NBONDS: found 16086 intra-atom interactions NBONDS: found 16114 intra-atom interactions NBONDS: found 16144 intra-atom interactions NBONDS: found 16132 intra-atom interactions NBONDS: found 16142 intra-atom interactions NBONDS: found 16156 intra-atom interactions NBONDS: found 16156 intra-atom interactions NBONDS: found 16177 intra-atom interactions NBONDS: found 16199 intra-atom interactions NBONDS: found 16203 intra-atom interactions NBONDS: found 16236 intra-atom interactions NBONDS: found 16228 intra-atom interactions NBONDS: found 16219 intra-atom interactions NBONDS: found 16252 intra-atom interactions NBONDS: found 16244 intra-atom interactions NBONDS: found 16263 intra-atom interactions NBONDS: found 16234 intra-atom interactions NBONDS: found 16234 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=41248.152 E(kin)=10357.790 temperature=5132.720 | | Etotal =30890.362 grad(E)=194.739 E(BOND)=5329.777 E(ANGL)=9172.918 | | E(DIHE)=0.000 E(IMPR)=4185.224 E(VDW )=161.293 E(CDIH)=1614.852 | | E(NOE )=10148.580 E(PLAN)=277.717 | ------------------------------------------------------------------------------- NBONDS: found 16232 intra-atom interactions NBONDS: found 16258 intra-atom interactions NBONDS: found 16301 intra-atom interactions NBONDS: found 16293 intra-atom interactions NBONDS: found 16280 intra-atom interactions NBONDS: found 16271 intra-atom interactions NBONDS: found 16293 intra-atom interactions NBONDS: found 16317 intra-atom interactions NBONDS: found 16331 intra-atom interactions NBONDS: found 16332 intra-atom interactions NBONDS: found 16317 intra-atom interactions NBONDS: found 16310 intra-atom interactions NBONDS: found 16312 intra-atom interactions NBONDS: found 16304 intra-atom interactions NBONDS: found 16298 intra-atom interactions NBONDS: found 16308 intra-atom interactions NBONDS: found 16324 intra-atom interactions NBONDS: found 16365 intra-atom interactions NBONDS: found 16374 intra-atom interactions NBONDS: found 16393 intra-atom interactions NBONDS: found 16419 intra-atom interactions NBONDS: found 16424 intra-atom interactions NBONDS: found 16452 intra-atom interactions NBONDS: found 16474 intra-atom interactions NBONDS: found 16492 intra-atom interactions NBONDS: found 16481 intra-atom interactions NBONDS: found 16441 intra-atom interactions NBONDS: found 16414 intra-atom interactions NBONDS: found 16436 intra-atom interactions NBONDS: found 16440 intra-atom interactions NBONDS: found 16469 intra-atom interactions NBONDS: found 16491 intra-atom interactions NBONDS: found 16527 intra-atom interactions NBONDS: found 16531 intra-atom interactions NBONDS: found 16543 intra-atom interactions NBONDS: found 16556 intra-atom interactions NBONDS: found 16573 intra-atom interactions NBONDS: found 16613 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=40649.475 E(kin)=10357.337 temperature=5132.495 | | Etotal =30292.138 grad(E)=173.979 E(BOND)=4944.879 E(ANGL)=7849.188 | | E(DIHE)=0.000 E(IMPR)=3465.740 E(VDW )=168.998 E(CDIH)=1459.441 | | E(NOE )=12116.865 E(PLAN)=287.028 | ------------------------------------------------------------------------------- NBONDS: found 16588 intra-atom interactions NBONDS: found 16608 intra-atom interactions NBONDS: found 16575 intra-atom interactions NBONDS: found 16561 intra-atom interactions NBONDS: found 16578 intra-atom interactions NBONDS: found 16567 intra-atom interactions NBONDS: found 16575 intra-atom interactions NBONDS: found 16569 intra-atom interactions NBONDS: found 16585 intra-atom interactions NBONDS: found 16573 intra-atom interactions NBONDS: found 16559 intra-atom interactions NBONDS: found 16558 intra-atom interactions NBONDS: found 16570 intra-atom interactions NBONDS: found 16547 intra-atom interactions NBONDS: found 16563 intra-atom interactions NBONDS: found 16570 intra-atom interactions NBONDS: found 16587 intra-atom interactions NBONDS: found 16558 intra-atom interactions NBONDS: found 16572 intra-atom interactions NBONDS: found 16570 intra-atom interactions NBONDS: found 16541 intra-atom interactions NBONDS: found 16532 intra-atom interactions NBONDS: found 16504 intra-atom interactions NBONDS: found 16469 intra-atom interactions NBONDS: found 16488 intra-atom interactions NBONDS: found 16493 intra-atom interactions NBONDS: found 16470 intra-atom interactions NBONDS: found 16464 intra-atom interactions NBONDS: found 16459 intra-atom interactions NBONDS: found 16444 intra-atom interactions NBONDS: found 16463 intra-atom interactions NBONDS: found 16487 intra-atom interactions NBONDS: found 16482 intra-atom interactions NBONDS: found 16488 intra-atom interactions NBONDS: found 16478 intra-atom interactions NBONDS: found 16466 intra-atom interactions NBONDS: found 16410 intra-atom interactions NBONDS: found 16400 intra-atom interactions NBONDS: found 16383 intra-atom interactions NBONDS: found 16370 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=45968.665 E(kin)=15451.894 temperature=7657.062 | | Etotal =30516.772 grad(E)=199.737 E(BOND)=5361.317 E(ANGL)=7945.402 | | E(DIHE)=0.000 E(IMPR)=4168.329 E(VDW )=166.502 E(CDIH)=1543.884 | | E(NOE )=11071.412 E(PLAN)=259.926 | ------------------------------------------------------------------------------- NBONDS: found 16384 intra-atom interactions NBONDS: found 16390 intra-atom interactions NBONDS: found 16382 intra-atom interactions NBONDS: found 16395 intra-atom interactions NBONDS: found 16387 intra-atom interactions NBONDS: found 16397 intra-atom interactions NBONDS: found 16401 intra-atom interactions NBONDS: found 16383 intra-atom interactions NBONDS: found 16378 intra-atom interactions NBONDS: found 16368 intra-atom interactions NBONDS: found 16355 intra-atom interactions NBONDS: found 16352 intra-atom interactions NBONDS: found 16315 intra-atom interactions NBONDS: found 16318 intra-atom interactions NBONDS: found 16316 intra-atom interactions NBONDS: found 16313 intra-atom interactions NBONDS: found 16338 intra-atom interactions NBONDS: found 16359 intra-atom interactions NBONDS: found 16373 intra-atom interactions NBONDS: found 16388 intra-atom interactions NBONDS: found 16385 intra-atom interactions NBONDS: found 16372 intra-atom interactions NBONDS: found 16334 intra-atom interactions NBONDS: found 16310 intra-atom interactions NBONDS: found 16333 intra-atom interactions NBONDS: found 16305 intra-atom interactions NBONDS: found 16308 intra-atom interactions NBONDS: found 16286 intra-atom interactions NBONDS: found 16310 intra-atom interactions NBONDS: found 16303 intra-atom interactions NBONDS: found 16291 intra-atom interactions NBONDS: found 16269 intra-atom interactions NBONDS: found 16256 intra-atom interactions NBONDS: found 16281 intra-atom interactions NBONDS: found 16295 intra-atom interactions NBONDS: found 16283 intra-atom interactions NBONDS: found 16279 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=37530.789 E(kin)=8920.712 temperature=4420.587 | | Etotal =28610.078 grad(E)=162.102 E(BOND)=4046.405 E(ANGL)=8549.401 | | E(DIHE)=0.000 E(IMPR)=3935.896 E(VDW )=162.984 E(CDIH)=1557.280 | | E(NOE )=10129.312 E(PLAN)=228.800 | ------------------------------------------------------------------------------- NBONDS: found 16291 intra-atom interactions NBONDS: found 16304 intra-atom interactions NBONDS: found 16299 intra-atom interactions NBONDS: found 16268 intra-atom interactions NBONDS: found 16245 intra-atom interactions NBONDS: found 16259 intra-atom interactions NBONDS: found 16232 intra-atom interactions NBONDS: found 16241 intra-atom interactions NBONDS: found 16230 intra-atom interactions NBONDS: found 16185 intra-atom interactions NBONDS: found 16196 intra-atom interactions NBONDS: found 16171 intra-atom interactions NBONDS: found 16184 intra-atom interactions NBONDS: found 16185 intra-atom interactions NBONDS: found 16166 intra-atom interactions NBONDS: found 16161 intra-atom interactions NBONDS: found 16185 intra-atom interactions NBONDS: found 16178 intra-atom interactions NBONDS: found 16195 intra-atom interactions NBONDS: found 16189 intra-atom interactions NBONDS: found 16182 intra-atom interactions NBONDS: found 16176 intra-atom interactions NBONDS: found 16225 intra-atom interactions NBONDS: found 16226 intra-atom interactions NBONDS: found 16234 intra-atom interactions NBONDS: found 16250 intra-atom interactions NBONDS: found 16233 intra-atom interactions NBONDS: found 16250 intra-atom interactions NBONDS: found 16212 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=41552.200 E(kin)=9813.973 temperature=4863.236 | | Etotal =31738.227 grad(E)=211.604 E(BOND)=6518.404 E(ANGL)=9284.037 | | E(DIHE)=0.000 E(IMPR)=3685.731 E(VDW )=160.654 E(CDIH)=1546.251 | | E(NOE )=10320.359 E(PLAN)=222.791 | ------------------------------------------------------------------------------- NBONDS: found 16216 intra-atom interactions NBONDS: found 16205 intra-atom interactions NBONDS: found 16174 intra-atom interactions NBONDS: found 16146 intra-atom interactions NBONDS: found 16118 intra-atom interactions NBONDS: found 16086 intra-atom interactions NBONDS: found 16097 intra-atom interactions NBONDS: found 16099 intra-atom interactions NBONDS: found 16081 intra-atom interactions NBONDS: found 16067 intra-atom interactions NBONDS: found 16085 intra-atom interactions NBONDS: found 16076 intra-atom interactions NBONDS: found 16057 intra-atom interactions NBONDS: found 16038 intra-atom interactions NBONDS: found 16067 intra-atom interactions NBONDS: found 16090 intra-atom interactions NBONDS: found 16049 intra-atom interactions NBONDS: found 16054 intra-atom interactions NBONDS: found 16048 intra-atom interactions NBONDS: found 16070 intra-atom interactions NBONDS: found 16052 intra-atom interactions NBONDS: found 16020 intra-atom interactions NBONDS: found 16007 intra-atom interactions NBONDS: found 15983 intra-atom interactions NBONDS: found 15945 intra-atom interactions NBONDS: found 15904 intra-atom interactions NBONDS: found 15896 intra-atom interactions NBONDS: found 15864 intra-atom interactions NBONDS: found 15835 intra-atom interactions NBONDS: found 15824 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=33179.638 E(kin)=7284.721 temperature=3609.885 | | Etotal =25894.917 grad(E)=160.990 E(BOND)=3902.700 E(ANGL)=7588.789 | | E(DIHE)=0.000 E(IMPR)=3035.713 E(VDW )=153.604 E(CDIH)=1520.864 | | E(NOE )=9437.795 E(PLAN)=255.452 | ------------------------------------------------------------------------------- NBONDS: found 15837 intra-atom interactions NBONDS: found 15828 intra-atom interactions NBONDS: found 15782 intra-atom interactions NBONDS: found 15742 intra-atom interactions NBONDS: found 15707 intra-atom interactions NBONDS: found 15648 intra-atom interactions NBONDS: found 15603 intra-atom interactions NBONDS: found 15638 intra-atom interactions NBONDS: found 15631 intra-atom interactions NBONDS: found 15620 intra-atom interactions NBONDS: found 15603 intra-atom interactions NBONDS: found 15588 intra-atom interactions NBONDS: found 15546 intra-atom interactions NBONDS: found 15514 intra-atom interactions NBONDS: found 15535 intra-atom interactions NBONDS: found 15526 intra-atom interactions NBONDS: found 15530 intra-atom interactions NBONDS: found 15542 intra-atom interactions NBONDS: found 15614 intra-atom interactions NBONDS: found 15606 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=31478.664 E(kin)=6160.433 temperature=3052.753 | | Etotal =25318.231 grad(E)=138.276 E(BOND)=3543.515 E(ANGL)=7522.246 | | E(DIHE)=0.000 E(IMPR)=3013.583 E(VDW )=147.745 E(CDIH)=1595.685 | | E(NOE )=9229.559 E(PLAN)=265.897 | ------------------------------------------------------------------------------- NBONDS: found 15615 intra-atom interactions NBONDS: found 15610 intra-atom interactions NBONDS: found 15623 intra-atom interactions NBONDS: found 15639 intra-atom interactions NBONDS: found 15682 intra-atom interactions NBONDS: found 15668 intra-atom interactions NBONDS: found 15713 intra-atom interactions NBONDS: found 15729 intra-atom interactions NBONDS: found 15748 intra-atom interactions NBONDS: found 15777 intra-atom interactions NBONDS: found 15781 intra-atom interactions NBONDS: found 15800 intra-atom interactions NBONDS: found 15806 intra-atom interactions NBONDS: found 15806 intra-atom interactions NBONDS: found 15823 intra-atom interactions NBONDS: found 15813 intra-atom interactions NBONDS: found 15796 intra-atom interactions NBONDS: found 15792 intra-atom interactions NBONDS: found 15804 intra-atom interactions NBONDS: found 15800 intra-atom interactions NBONDS: found 15785 intra-atom interactions NBONDS: found 15791 intra-atom interactions NBONDS: found 15790 intra-atom interactions NBONDS: found 15778 intra-atom interactions NBONDS: found 15786 intra-atom interactions NBONDS: found 15796 intra-atom interactions NBONDS: found 15778 intra-atom interactions NBONDS: found 15768 intra-atom interactions NBONDS: found 15796 intra-atom interactions NBONDS: found 15815 intra-atom interactions NBONDS: found 15832 intra-atom interactions NBONDS: found 15832 intra-atom interactions NBONDS: found 15817 intra-atom interactions NBONDS: found 15861 intra-atom interactions NBONDS: found 15882 intra-atom interactions NBONDS: found 15867 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=41432.144 E(kin)=12610.919 temperature=6249.240 | | Etotal =28821.225 grad(E)=144.401 E(BOND)=4137.521 E(ANGL)=8005.756 | | E(DIHE)=0.000 E(IMPR)=3999.755 E(VDW )=151.076 E(CDIH)=1572.809 | | E(NOE )=10659.932 E(PLAN)=294.377 | ------------------------------------------------------------------------------- NBONDS: found 15874 intra-atom interactions NBONDS: found 15873 intra-atom interactions NBONDS: found 15877 intra-atom interactions NBONDS: found 15848 intra-atom interactions NBONDS: found 15827 intra-atom interactions NBONDS: found 15804 intra-atom interactions NBONDS: found 15797 intra-atom interactions NBONDS: found 15783 intra-atom interactions NBONDS: found 15793 intra-atom interactions NBONDS: found 15790 intra-atom interactions NBONDS: found 15794 intra-atom interactions NBONDS: found 15789 intra-atom interactions NBONDS: found 15798 intra-atom interactions NBONDS: found 15836 intra-atom interactions NBONDS: found 15864 intra-atom interactions NBONDS: found 15853 intra-atom interactions NBONDS: found 15858 intra-atom interactions NBONDS: found 15879 intra-atom interactions NBONDS: found 15870 intra-atom interactions NBONDS: found 15865 intra-atom interactions NBONDS: found 15863 intra-atom interactions NBONDS: found 15856 intra-atom interactions NBONDS: found 15866 intra-atom interactions NBONDS: found 15883 intra-atom interactions NBONDS: found 15873 intra-atom interactions NBONDS: found 15882 intra-atom interactions NBONDS: found 15880 intra-atom interactions NBONDS: found 15858 intra-atom interactions NBONDS: found 15857 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=32967.643 E(kin)=7395.381 temperature=3664.722 | | Etotal =25572.263 grad(E)=132.460 E(BOND)=3266.178 E(ANGL)=7519.468 | | E(DIHE)=0.000 E(IMPR)=3451.557 E(VDW )=147.502 E(CDIH)=1394.179 | | E(NOE )=9553.337 E(PLAN)=240.042 | ------------------------------------------------------------------------------- NBONDS: found 15822 intra-atom interactions NBONDS: found 15764 intra-atom interactions NBONDS: found 15735 intra-atom interactions NBONDS: found 15690 intra-atom interactions NBONDS: found 15625 intra-atom interactions NBONDS: found 15656 intra-atom interactions NBONDS: found 15632 intra-atom interactions NBONDS: found 15619 intra-atom interactions NBONDS: found 15601 intra-atom interactions NBONDS: found 15580 intra-atom interactions NBONDS: found 15575 intra-atom interactions NBONDS: found 15559 intra-atom interactions NBONDS: found 15534 intra-atom interactions NBONDS: found 15505 intra-atom interactions NBONDS: found 15497 intra-atom interactions NBONDS: found 15510 intra-atom interactions NBONDS: found 15530 intra-atom interactions NBONDS: found 15522 intra-atom interactions NBONDS: found 15532 intra-atom interactions NBONDS: found 15510 intra-atom interactions NBONDS: found 15480 intra-atom interactions NBONDS: found 15480 intra-atom interactions NBONDS: found 15492 intra-atom interactions NBONDS: found 15472 intra-atom interactions NBONDS: found 15446 intra-atom interactions NBONDS: found 15437 intra-atom interactions NBONDS: found 15422 intra-atom interactions NBONDS: found 15425 intra-atom interactions NBONDS: found 15424 intra-atom interactions NBONDS: found 15425 intra-atom interactions NBONDS: found 15416 intra-atom interactions NBONDS: found 15403 intra-atom interactions NBONDS: found 15407 intra-atom interactions NBONDS: found 15439 intra-atom interactions NBONDS: found 15441 intra-atom interactions NBONDS: found 15495 intra-atom interactions NBONDS: found 15529 intra-atom interactions NBONDS: found 15554 intra-atom interactions NBONDS: found 15543 intra-atom interactions NBONDS: found 15541 intra-atom interactions NBONDS: found 15543 intra-atom interactions NBONDS: found 15541 intra-atom interactions NBONDS: found 15558 intra-atom interactions NBONDS: found 15581 intra-atom interactions NBONDS: found 15589 intra-atom interactions NBONDS: found 15614 intra-atom interactions NBONDS: found 15617 intra-atom interactions NBONDS: found 15631 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=61487.990 E(kin)=25438.400 temperature=12605.795 | | Etotal =36049.590 grad(E)=218.914 E(BOND)=5832.071 E(ANGL)=9712.890 | | E(DIHE)=0.000 E(IMPR)=6432.500 E(VDW )=149.895 E(CDIH)=1536.419 | | E(NOE )=12118.950 E(PLAN)=266.865 | ------------------------------------------------------------------------------- NBONDS: found 15659 intra-atom interactions NBONDS: found 15672 intra-atom interactions NBONDS: found 15681 intra-atom interactions NBONDS: found 15683 intra-atom interactions NBONDS: found 15704 intra-atom interactions NBONDS: found 15734 intra-atom interactions NBONDS: found 15761 intra-atom interactions NBONDS: found 15776 intra-atom interactions NBONDS: found 15768 intra-atom interactions NBONDS: found 15737 intra-atom interactions NBONDS: found 15707 intra-atom interactions NBONDS: found 15709 intra-atom interactions NBONDS: found 15744 intra-atom interactions NBONDS: found 15774 intra-atom interactions NBONDS: found 15793 intra-atom interactions NBONDS: found 15777 intra-atom interactions NBONDS: found 15791 intra-atom interactions NBONDS: found 15772 intra-atom interactions NBONDS: found 15760 intra-atom interactions NBONDS: found 15771 intra-atom interactions NBONDS: found 15764 intra-atom interactions NBONDS: found 15793 intra-atom interactions NBONDS: found 15798 intra-atom interactions NBONDS: found 15824 intra-atom interactions NBONDS: found 15838 intra-atom interactions NBONDS: found 15850 intra-atom interactions NBONDS: found 15832 intra-atom interactions NBONDS: found 15837 intra-atom interactions NBONDS: found 15846 intra-atom interactions NBONDS: found 15854 intra-atom interactions NBONDS: found 15856 intra-atom interactions NBONDS: found 15849 intra-atom interactions NBONDS: found 15864 intra-atom interactions NBONDS: found 15867 intra-atom interactions NBONDS: found 15891 intra-atom interactions NBONDS: found 15864 intra-atom interactions NBONDS: found 15865 intra-atom interactions NBONDS: found 15855 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=37861.369 E(kin)=8419.568 temperature=4172.249 | | Etotal =29441.801 grad(E)=183.406 E(BOND)=3950.178 E(ANGL)=8375.990 | | E(DIHE)=0.000 E(IMPR)=4454.170 E(VDW )=154.274 E(CDIH)=1609.711 | | E(NOE )=10641.203 E(PLAN)=256.275 | ------------------------------------------------------------------------------- NBONDS: found 15851 intra-atom interactions NBONDS: found 15830 intra-atom interactions NBONDS: found 15843 intra-atom interactions NBONDS: found 15833 intra-atom interactions NBONDS: found 15827 intra-atom interactions NBONDS: found 15838 intra-atom interactions NBONDS: found 15790 intra-atom interactions NBONDS: found 15797 intra-atom interactions NBONDS: found 15769 intra-atom interactions NBONDS: found 15793 intra-atom interactions NBONDS: found 15829 intra-atom interactions NBONDS: found 15835 intra-atom interactions NBONDS: found 15847 intra-atom interactions NBONDS: found 15815 intra-atom interactions NBONDS: found 15783 intra-atom interactions NBONDS: found 15733 intra-atom interactions NBONDS: found 15689 intra-atom interactions NBONDS: found 15666 intra-atom interactions NBONDS: found 15650 intra-atom interactions NBONDS: found 15677 intra-atom interactions NBONDS: found 15644 intra-atom interactions NBONDS: found 15595 intra-atom interactions NBONDS: found 15574 intra-atom interactions NBONDS: found 15548 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=32479.600 E(kin)=6912.894 temperature=3425.629 | | Etotal =25566.706 grad(E)=177.249 E(BOND)=2917.124 E(ANGL)=7769.879 | | E(DIHE)=0.000 E(IMPR)=3448.475 E(VDW )=146.844 E(CDIH)=1742.041 | | E(NOE )=9344.677 E(PLAN)=197.667 | ------------------------------------------------------------------------------- NBONDS: found 15522 intra-atom interactions NBONDS: found 15489 intra-atom interactions NBONDS: found 15519 intra-atom interactions NBONDS: found 15488 intra-atom interactions NBONDS: found 15421 intra-atom interactions NBONDS: found 15402 intra-atom interactions NBONDS: found 15368 intra-atom interactions NBONDS: found 15334 intra-atom interactions NBONDS: found 15287 intra-atom interactions NBONDS: found 15276 intra-atom interactions NBONDS: found 15273 intra-atom interactions NBONDS: found 15283 intra-atom interactions NBONDS: found 15287 intra-atom interactions NBONDS: found 15299 intra-atom interactions NBONDS: found 15288 intra-atom interactions NBONDS: found 15240 intra-atom interactions NBONDS: found 15251 intra-atom interactions NBONDS: found 15227 intra-atom interactions NBONDS: found 15214 intra-atom interactions NBONDS: found 15239 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=31367.879 E(kin)=6256.926 temperature=3100.570 | | Etotal =25110.953 grad(E)=154.327 E(BOND)=3354.872 E(ANGL)=7885.247 | | E(DIHE)=0.000 E(IMPR)=3089.438 E(VDW )=140.129 E(CDIH)=1423.875 | | E(NOE )=8988.167 E(PLAN)=229.224 | ------------------------------------------------------------------------------- NBONDS: found 15210 intra-atom interactions NBONDS: found 15224 intra-atom interactions NBONDS: found 15231 intra-atom interactions NBONDS: found 15216 intra-atom interactions NBONDS: found 15257 intra-atom interactions NBONDS: found 15281 intra-atom interactions NBONDS: found 15295 intra-atom interactions NBONDS: found 15308 intra-atom interactions NBONDS: found 15346 intra-atom interactions NBONDS: found 15357 intra-atom interactions NBONDS: found 15331 intra-atom interactions NBONDS: found 15337 intra-atom interactions NBONDS: found 15325 intra-atom interactions NBONDS: found 15344 intra-atom interactions NBONDS: found 15338 intra-atom interactions NBONDS: found 15399 intra-atom interactions NBONDS: found 15470 intra-atom interactions NBONDS: found 15432 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=31136.651 E(kin)=6041.742 temperature=2993.937 | | Etotal =25094.909 grad(E)=154.337 E(BOND)=3486.393 E(ANGL)=7308.796 | | E(DIHE)=0.000 E(IMPR)=3193.331 E(VDW )=136.773 E(CDIH)=1633.060 | | E(NOE )=9139.351 E(PLAN)=197.205 | ------------------------------------------------------------------------------- NBONDS: found 15457 intra-atom interactions NBONDS: found 15389 intra-atom interactions NBONDS: found 15413 intra-atom interactions NBONDS: found 15411 intra-atom interactions NBONDS: found 15390 intra-atom interactions NBONDS: found 15389 intra-atom interactions NBONDS: found 15429 intra-atom interactions NBONDS: found 15441 intra-atom interactions NBONDS: found 15448 intra-atom interactions NBONDS: found 15476 intra-atom interactions NBONDS: found 15519 intra-atom interactions NBONDS: found 15533 intra-atom interactions NBONDS: found 15509 intra-atom interactions NBONDS: found 15480 intra-atom interactions NBONDS: found 15448 intra-atom interactions NBONDS: found 15471 intra-atom interactions NBONDS: found 15476 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=31115.110 E(kin)=6441.123 temperature=3191.847 | | Etotal =24673.987 grad(E)=126.975 E(BOND)=3035.121 E(ANGL)=7304.449 | | E(DIHE)=0.000 E(IMPR)=3161.333 E(VDW )=137.100 E(CDIH)=1673.167 | | E(NOE )=9181.094 E(PLAN)=181.721 | ------------------------------------------------------------------------------- NBONDS: found 15474 intra-atom interactions NBONDS: found 15420 intra-atom interactions NBONDS: found 15447 intra-atom interactions NBONDS: found 15448 intra-atom interactions NBONDS: found 15482 intra-atom interactions NBONDS: found 15505 intra-atom interactions NBONDS: found 15501 intra-atom interactions NBONDS: found 15593 intra-atom interactions NBONDS: found 15615 intra-atom interactions NBONDS: found 15609 intra-atom interactions NBONDS: found 15637 intra-atom interactions NBONDS: found 15653 intra-atom interactions NBONDS: found 15670 intra-atom interactions NBONDS: found 15690 intra-atom interactions NBONDS: found 15698 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=31230.377 E(kin)=6550.793 temperature=3246.193 | | Etotal =24679.583 grad(E)=124.813 E(BOND)=3295.138 E(ANGL)=7454.145 | | E(DIHE)=0.000 E(IMPR)=2896.279 E(VDW )=140.616 E(CDIH)=1502.164 | | E(NOE )=9159.547 E(PLAN)=231.695 | ------------------------------------------------------------------------------- NBONDS: found 15753 intra-atom interactions NBONDS: found 15744 intra-atom interactions NBONDS: found 15698 intra-atom interactions NBONDS: found 15684 intra-atom interactions NBONDS: found 15672 intra-atom interactions NBONDS: found 15624 intra-atom interactions NBONDS: found 15609 intra-atom interactions NBONDS: found 15607 intra-atom interactions NBONDS: found 15601 intra-atom interactions NBONDS: found 15639 intra-atom interactions NBONDS: found 15648 intra-atom interactions NBONDS: found 15645 intra-atom interactions NBONDS: found 15614 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=31036.831 E(kin)=6352.389 temperature=3147.876 | | Etotal =24684.442 grad(E)=142.776 E(BOND)=2980.905 E(ANGL)=7544.148 | | E(DIHE)=0.000 E(IMPR)=3164.314 E(VDW )=141.737 E(CDIH)=1623.955 | | E(NOE )=9033.890 E(PLAN)=195.494 | ------------------------------------------------------------------------------- NBONDS: found 15596 intra-atom interactions NBONDS: found 15556 intra-atom interactions NBONDS: found 15573 intra-atom interactions NBONDS: found 15541 intra-atom interactions NBONDS: found 15515 intra-atom interactions NBONDS: found 15468 intra-atom interactions NBONDS: found 15486 intra-atom interactions NBONDS: found 15461 intra-atom interactions NBONDS: found 15473 intra-atom interactions NBONDS: found 15449 intra-atom interactions NBONDS: found 15455 intra-atom interactions NBONDS: found 15448 intra-atom interactions NBONDS: found 15447 intra-atom interactions NBONDS: found 15389 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=32040.227 E(kin)=6400.799 temperature=3171.864 | | Etotal =25639.428 grad(E)=140.024 E(BOND)=3459.625 E(ANGL)=7898.976 | | E(DIHE)=0.000 E(IMPR)=3245.886 E(VDW )=135.147 E(CDIH)=1591.730 | | E(NOE )=9099.149 E(PLAN)=208.914 | ------------------------------------------------------------------------------- NBONDS: found 15356 intra-atom interactions NBONDS: found 15311 intra-atom interactions NBONDS: found 15253 intra-atom interactions NBONDS: found 15254 intra-atom interactions NBONDS: found 15245 intra-atom interactions NBONDS: found 15301 intra-atom interactions NBONDS: found 15319 intra-atom interactions NBONDS: found 15309 intra-atom interactions NBONDS: found 15321 intra-atom interactions NBONDS: found 15333 intra-atom interactions NBONDS: found 15335 intra-atom interactions NBONDS: found 15352 intra-atom interactions NBONDS: found 15384 intra-atom interactions NBONDS: found 15396 intra-atom interactions NBONDS: found 15388 intra-atom interactions NBONDS: found 15379 intra-atom interactions NBONDS: found 15400 intra-atom interactions NBONDS: found 15356 intra-atom interactions NBONDS: found 15370 intra-atom interactions NBONDS: found 15394 intra-atom interactions NBONDS: found 15397 intra-atom interactions NBONDS: found 15375 intra-atom interactions NBONDS: found 15405 intra-atom interactions NBONDS: found 15364 intra-atom interactions NBONDS: found 15358 intra-atom interactions NBONDS: found 15351 intra-atom interactions NBONDS: found 15393 intra-atom interactions NBONDS: found 15399 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=35819.230 E(kin)=8104.731 temperature=4016.235 | | Etotal =27714.498 grad(E)=476.968 E(BOND)=3692.289 E(ANGL)=7390.574 | | E(DIHE)=0.000 E(IMPR)=5236.303 E(VDW )=136.061 E(CDIH)=1626.672 | | E(NOE )=9453.592 E(PLAN)=179.007 | ------------------------------------------------------------------------------- NBONDS: found 15397 intra-atom interactions NBONDS: found 15395 intra-atom interactions NBONDS: found 15417 intra-atom interactions NBONDS: found 15421 intra-atom interactions NBONDS: found 15393 intra-atom interactions NBONDS: found 15370 intra-atom interactions NBONDS: found 15364 intra-atom interactions NBONDS: found 15338 intra-atom interactions NBONDS: found 15350 intra-atom interactions NBONDS: found 15333 intra-atom interactions NBONDS: found 15354 intra-atom interactions NBONDS: found 15339 intra-atom interactions NBONDS: found 15348 intra-atom interactions NBONDS: found 15374 intra-atom interactions NBONDS: found 15387 intra-atom interactions NBONDS: found 15380 intra-atom interactions NBONDS: found 15424 intra-atom interactions NBONDS: found 15452 intra-atom interactions NBONDS: found 15445 intra-atom interactions NBONDS: found 15445 intra-atom interactions NBONDS: found 15419 intra-atom interactions NBONDS: found 15418 intra-atom interactions NBONDS: found 15438 intra-atom interactions NBONDS: found 15449 intra-atom interactions NBONDS: found 15476 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=32005.822 E(kin)=6304.240 temperature=3124.016 | | Etotal =25701.582 grad(E)=158.453 E(BOND)=3219.467 E(ANGL)=7371.018 | | E(DIHE)=0.000 E(IMPR)=3710.279 E(VDW )=138.851 E(CDIH)=1465.773 | | E(NOE )=9579.713 E(PLAN)=216.481 | ------------------------------------------------------------------------------- NBONDS: found 15509 intra-atom interactions NBONDS: found 15538 intra-atom interactions NBONDS: found 15536 intra-atom interactions NBONDS: found 15574 intra-atom interactions NBONDS: found 15574 intra-atom interactions NBONDS: found 15602 intra-atom interactions NBONDS: found 15628 intra-atom interactions NBONDS: found 15613 intra-atom interactions NBONDS: found 15635 intra-atom interactions NBONDS: found 15635 intra-atom interactions NBONDS: found 15627 intra-atom interactions NBONDS: found 15631 intra-atom interactions NBONDS: found 15619 intra-atom interactions NBONDS: found 15611 intra-atom interactions NBONDS: found 15582 intra-atom interactions NBONDS: found 15563 intra-atom interactions NBONDS: found 15564 intra-atom interactions NBONDS: found 15514 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=31191.717 E(kin)=6097.931 temperature=3021.781 | | Etotal =25093.786 grad(E)=143.525 E(BOND)=3183.719 E(ANGL)=7844.127 | | E(DIHE)=0.000 E(IMPR)=2802.657 E(VDW )=138.825 E(CDIH)=1644.015 | | E(NOE )=9295.915 E(PLAN)=184.530 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -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] : 0.00001 -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] : 0.00001 -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 15504 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=51937.471 E(kin)=6097.931 temperature=3021.781 | | Etotal =45839.540 grad(E)=353.153 E(BOND)=7959.298 E(ANGL)=19610.316 | | E(DIHE)=0.000 E(IMPR)=7006.642 E(VDW )=138.825 E(CDIH)=1644.015 | | E(NOE )=9295.915 E(PLAN)=184.530 | ------------------------------------------------------------------------------- NBONDS: found 15436 intra-atom interactions NBONDS: found 15439 intra-atom interactions NBONDS: found 15411 intra-atom interactions NBONDS: found 15408 intra-atom interactions NBONDS: found 15408 intra-atom interactions NBONDS: found 15452 intra-atom interactions NBONDS: found 15466 intra-atom interactions NBONDS: found 15453 intra-atom interactions NBONDS: found 15458 intra-atom interactions NBONDS: found 15487 intra-atom interactions NBONDS: found 15522 intra-atom interactions NBONDS: found 15474 intra-atom interactions NBONDS: found 15492 intra-atom interactions NBONDS: found 15522 intra-atom interactions NBONDS: found 15577 intra-atom interactions NBONDS: found 15600 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=41614.242 E(kin)=7378.051 temperature=3656.134 | | Etotal =34236.190 grad(E)=229.516 E(BOND)=3421.774 E(ANGL)=11460.475 | | E(DIHE)=0.000 E(IMPR)=2601.995 E(VDW )=140.415 E(CDIH)=1726.641 | | E(NOE )=14564.308 E(PLAN)=320.584 | ------------------------------------------------------------------------------- NBONDS: found 15601 intra-atom interactions NBONDS: found 15577 intra-atom interactions NBONDS: found 15577 intra-atom interactions NBONDS: found 15534 intra-atom interactions NBONDS: found 15579 intra-atom interactions NBONDS: found 15594 intra-atom interactions NBONDS: found 15639 intra-atom interactions NBONDS: found 15642 intra-atom interactions NBONDS: found 15646 intra-atom interactions NBONDS: found 15613 intra-atom interactions NBONDS: found 15635 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=39516.006 E(kin)=5914.254 temperature=2930.761 | | Etotal =33601.752 grad(E)=230.294 E(BOND)=3861.568 E(ANGL)=9844.513 | | E(DIHE)=0.000 E(IMPR)=2177.904 E(VDW )=138.912 E(CDIH)=1675.094 | | E(NOE )=15658.118 E(PLAN)=245.643 | ------------------------------------------------------------------------------- NBONDS: found 15726 intra-atom interactions NBONDS: found 15765 intra-atom interactions NBONDS: found 15783 intra-atom interactions NBONDS: found 15803 intra-atom interactions NBONDS: found 15794 intra-atom interactions NBONDS: found 15724 intra-atom interactions NBONDS: found 15729 intra-atom interactions NBONDS: found 15845 intra-atom interactions NBONDS: found 15795 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=39052.620 E(kin)=6141.208 temperature=3043.226 | | Etotal =32911.412 grad(E)=206.117 E(BOND)=3129.069 E(ANGL)=9906.303 | | E(DIHE)=0.000 E(IMPR)=1755.695 E(VDW )=142.765 E(CDIH)=1689.912 | | E(NOE )=16029.178 E(PLAN)=258.489 | ------------------------------------------------------------------------------- NBONDS: found 15908 intra-atom interactions NBONDS: found 15925 intra-atom interactions NBONDS: found 16030 intra-atom interactions NBONDS: found 16082 intra-atom interactions NBONDS: found 16223 intra-atom interactions NBONDS: found 16266 intra-atom interactions NBONDS: found 16423 intra-atom interactions NBONDS: found 16480 intra-atom interactions NBONDS: found 16560 intra-atom interactions NBONDS: found 16520 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=38918.812 E(kin)=6023.362 temperature=2984.829 | | Etotal =32895.450 grad(E)=192.516 E(BOND)=3293.303 E(ANGL)=9678.856 | | E(DIHE)=0.000 E(IMPR)=2091.951 E(VDW )=150.074 E(CDIH)=1676.934 | | E(NOE )=15786.173 E(PLAN)=218.159 | ------------------------------------------------------------------------------- NBONDS: found 16490 intra-atom interactions NBONDS: found 16493 intra-atom interactions NBONDS: found 16477 intra-atom interactions NBONDS: found 16502 intra-atom interactions NBONDS: found 16505 intra-atom interactions NBONDS: found 16498 intra-atom interactions NBONDS: found 16547 intra-atom interactions NBONDS: found 16511 intra-atom interactions NBONDS: found 16415 intra-atom interactions NBONDS: found 16412 intra-atom interactions NBONDS: found 16467 intra-atom interactions NBONDS: found 16534 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=39675.007 E(kin)=6418.405 temperature=3180.589 | | Etotal =33256.602 grad(E)=263.512 E(BOND)=3158.553 E(ANGL)=9802.327 | | E(DIHE)=0.000 E(IMPR)=2701.660 E(VDW )=152.713 E(CDIH)=1561.638 | | E(NOE )=15643.605 E(PLAN)=236.107 | ------------------------------------------------------------------------------- NBONDS: found 16616 intra-atom interactions NBONDS: found 16711 intra-atom interactions NBONDS: found 16798 intra-atom interactions NBONDS: found 16798 intra-atom interactions NBONDS: found 16827 intra-atom interactions NBONDS: found 16800 intra-atom interactions NBONDS: found 16763 intra-atom interactions NBONDS: found 16837 intra-atom interactions NBONDS: found 16824 intra-atom interactions NBONDS: found 16794 intra-atom interactions NBONDS: found 16781 intra-atom interactions NBONDS: found 16795 intra-atom interactions NBONDS: found 16836 intra-atom interactions NBONDS: found 16797 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=38305.327 E(kin)=6420.519 temperature=3181.637 | | Etotal =31884.808 grad(E)=227.487 E(BOND)=3181.987 E(ANGL)=8601.588 | | E(DIHE)=0.000 E(IMPR)=2651.381 E(VDW )=162.611 E(CDIH)=1628.429 | | E(NOE )=15378.372 E(PLAN)=280.438 | ------------------------------------------------------------------------------- NBONDS: found 16833 intra-atom interactions NBONDS: found 16803 intra-atom interactions NBONDS: found 16772 intra-atom interactions NBONDS: found 16782 intra-atom interactions NBONDS: found 16797 intra-atom interactions NBONDS: found 16850 intra-atom interactions NBONDS: found 16897 intra-atom interactions NBONDS: found 16897 intra-atom interactions NBONDS: found 16812 intra-atom interactions NBONDS: found 16847 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=37872.299 E(kin)=6532.849 temperature=3237.301 | | Etotal =31339.450 grad(E)=180.339 E(BOND)=2684.057 E(ANGL)=8388.763 | | E(DIHE)=0.000 E(IMPR)=3132.255 E(VDW )=165.952 E(CDIH)=1502.842 | | E(NOE )=15194.135 E(PLAN)=271.446 | ------------------------------------------------------------------------------- NBONDS: found 16822 intra-atom interactions NBONDS: found 16912 intra-atom interactions NBONDS: found 16964 intra-atom interactions NBONDS: found 17008 intra-atom interactions NBONDS: found 17055 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 -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 16:39:12 created by user: COOR>ATOM 1 P GUA 1 13.047 6.499 6.863 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 14.714 2.561 7.087 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 = 2.9225 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8601 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9516 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8785 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9669 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9569 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0639 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7698 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1373 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.3017 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.5957 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.6685 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.5066 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1062 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2302 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0482 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.5332 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8502 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4635 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9239 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8232 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 15586 intra-atom interactions NBONDS: found 15658 intra-atom interactions NBONDS: found 15729 intra-atom interactions NBONDS: found 15870 intra-atom interactions NBONDS: found 15931 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =107329.825 grad(E)=290.018 E(BOND)=12885.892 E(VDW )=11707.347 | | E(CDIH)=3919.059 E(NOE )=78179.302 E(PLAN)=638.226 | ------------------------------------------------------------------------------- NBONDS: found 15986 intra-atom interactions NBONDS: found 15956 intra-atom interactions NBONDS: found 15938 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =58829.286 grad(E)=167.144 E(BOND)=4714.129 E(VDW )=8147.086 | | E(CDIH)=2560.518 E(NOE )=43008.334 E(PLAN)=399.219 | ------------------------------------------------------------------------------- NBONDS: found 15892 intra-atom interactions NBONDS: found 15831 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =39596.117 grad(E)=118.713 E(BOND)=1940.740 E(VDW )=5806.092 | | E(CDIH)=1603.909 E(NOE )=29980.761 E(PLAN)=264.615 | ------------------------------------------------------------------------------- NBONDS: found 15692 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =30181.915 grad(E)=77.036 E(BOND)=1286.828 E(VDW )=4256.586 | | E(CDIH)=836.185 E(NOE )=23613.902 E(PLAN)=188.415 | ------------------------------------------------------------------------------- NBONDS: found 15628 intra-atom interactions NBONDS: found 15514 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =25081.755 grad(E)=70.602 E(BOND)=1040.455 E(VDW )=3219.055 | | E(CDIH)=818.170 E(NOE )=19847.151 E(PLAN)=156.924 | ------------------------------------------------------------------------------- NBONDS: found 15338 intra-atom interactions NBONDS: found 15243 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =21714.231 grad(E)=77.662 E(BOND)=854.963 E(VDW )=2677.198 | | E(CDIH)=972.456 E(NOE )=17030.651 E(PLAN)=178.963 | ------------------------------------------------------------------------------- NBONDS: found 15120 intra-atom interactions NBONDS: found 15232 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =19499.178 grad(E)=53.720 E(BOND)=672.344 E(VDW )=2110.384 | | E(CDIH)=1083.277 E(NOE )=15457.335 E(PLAN)=175.838 | ------------------------------------------------------------------------------- NBONDS: found 15154 intra-atom interactions NBONDS: found 15073 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =17477.800 grad(E)=47.804 E(BOND)=501.993 E(VDW )=1797.383 | | E(CDIH)=932.656 E(NOE )=14087.287 E(PLAN)=158.482 | ------------------------------------------------------------------------------- NBONDS: found 15028 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =16042.403 grad(E)=38.809 E(BOND)=439.100 E(VDW )=1733.220 | | E(CDIH)=878.714 E(NOE )=12835.843 E(PLAN)=155.526 | ------------------------------------------------------------------------------- NBONDS: found 14974 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =14883.760 grad(E)=30.286 E(BOND)=411.689 E(VDW )=1574.197 | | E(CDIH)=801.824 E(NOE )=11935.237 E(PLAN)=160.813 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =14766.611 grad(E)=22.211 E(BOND)=378.077 E(VDW )=1556.226 | | E(CDIH)=820.850 E(NOE )=11850.346 E(PLAN)=161.112 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =14765.645 grad(E)=22.272 E(BOND)=378.251 E(VDW )=1556.050 | | E(CDIH)=820.797 E(NOE )=11849.432 E(PLAN)=161.116 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =14963.867 grad(E)=48.804 E(BOND)=378.251 E(VDW )=1556.050 | | E(CDIH)=1019.021 E(NOE )=11849.429 E(PLAN)=161.116 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =14765.642 grad(E)=22.272 E(BOND)=378.251 E(VDW )=1556.050 | | E(CDIH)=820.796 E(NOE )=11849.430 E(PLAN)=161.116 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =14765.642 grad(E)=22.272 E(BOND)=378.251 E(VDW )=1556.050 | | E(CDIH)=820.796 E(NOE )=11849.430 E(PLAN)=161.116 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =14765.642 grad(E)=22.272 E(BOND)