X-PLOR: V3.840 user: on: Alpha/OSF at: 16-Aug-96 18:54:48 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=54278.5693359375 SET> end ! Use 'xplor -s' X-PLOR> X-PLOR>set echo=off message=off end ! Normal use REMARKS FILENAME="/sgi/people/dcs/ws/xplor/italy2.4x/rsf.inp" REMARKS DATE:27-Apr-96 13:37:21 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 677(MAXA= 96000) NBOND= 728(MAXB= 96000) NTHETA= 1299(MAXT= 144000) NGRP= 218(MAXGRP= 96000) NPHI= 0(MAXP= 180000) NIMPHI= 461(MAXIMP= 96000) NDON= 68(MAXPAD= 24000) NACC= 105(MAXPAD= 24000) NNB= 63(MAXNB= 18000) NOE: allocating space for 1000 restraints. XREFIN: allocating space for 300 assignments. X-PLOR> X-PLOR>vector do (fbeta=10) (all) ! Friction coeff. for MD heatbath, in 1/ps. SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (mass=100) (all) ! Uniform heavy masses to speed MD. SELRPN: 677 atoms have been selected out of 677 X-PLOR> X-PLOR>noe ! Parameters for NOE effective energy term. NOE> ceiling=1000 NOE> averaging * cent NOE> potential * square NOE> sqconstant * 1 NOE> sqexponent * 2 NOE> scale * 100 ! Constant NOE scale throughout the protocol. NOE>end X-PLOR> X-PLOR>parameter ! Parameters for the repulsive energy term. PARRDR> nbonds NBDSET> repel=0.5 ! Initial value for repel--modified later. NBDSET> rexp=2 NBDSET> irexp=2 NBDSET> rcon=1 NBDSET> nbxmod=-2 ! Initial value for nbxmod--modified later. NBDSET> wmin=0.01 NBDSET> cutnb=4.5 NBDSET> ctonnb=2.99 NBDSET> ctofnb=3 NBDSET> tolerance=0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR>! Test for the correct enantiomer; if you want to bypass this test because X-PLOR>! the substructures were tested previously, simply remove the -1 from the X-PLOR>! next statement. X-PLOR> X-PLOR>for $image in (1 -1) loop imag FOR LOOP: symbol IMAGE set to 1.00000 (real) X-PLOR> X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates @dg.pdb ! END in PDB file ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb opened. COOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" COOR>REMARK DATE:16-Aug-96 18:54:12 created by user: COOR>ATOM 1 P GUA 1 12.685 5.324 7.110 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 11.541 3.253 9.117 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 = 2.6107 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5865 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4104 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0854 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1133 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4220 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4821 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0827 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7572 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1831 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.8059 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.4394 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9201 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2223 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3209 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2081 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8373 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0708 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7478 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1056 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7441 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 14941 intra-atom interactions NBONDS: found 15016 intra-atom interactions NBONDS: found 15188 intra-atom interactions NBONDS: found 15362 intra-atom interactions NBONDS: found 15520 intra-atom interactions NBONDS: found 15747 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =122146.347 grad(E)=342.622 E(BOND)=13720.625 E(VDW )=10234.794 | | E(CDIH)=4916.919 E(NOE )=92629.396 E(PLAN)=644.614 | ------------------------------------------------------------------------------- NBONDS: found 15867 intra-atom interactions NBONDS: found 16017 intra-atom interactions NBONDS: found 16004 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =68788.795 grad(E)=150.686 E(BOND)=3736.353 E(VDW )=8825.783 | | E(CDIH)=3566.810 E(NOE )=52190.292 E(PLAN)=469.557 | ------------------------------------------------------------------------------- NBONDS: found 16075 intra-atom interactions NBONDS: found 16124 intra-atom interactions NBONDS: found 16140 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =51077.980 grad(E)=113.678 E(BOND)=2290.425 E(VDW )=7200.704 | | E(CDIH)=3221.269 E(NOE )=38054.677 E(PLAN)=310.905 | ------------------------------------------------------------------------------- NBONDS: found 16181 intra-atom interactions NBONDS: found 16109 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =39673.918 grad(E)=102.509 E(BOND)=1747.762 E(VDW )=5180.869 | | E(CDIH)=2787.392 E(NOE )=29723.034 E(PLAN)=234.861 | ------------------------------------------------------------------------------- NBONDS: found 16094 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =32853.535 grad(E)=91.479 E(BOND)=1496.787 E(VDW )=4596.803 | | E(CDIH)=2490.632 E(NOE )=24042.241 E(PLAN)=227.072 | ------------------------------------------------------------------------------- NBONDS: found 16036 intra-atom interactions NBONDS: found 15951 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =27763.739 grad(E)=84.640 E(BOND)=1060.144 E(VDW )=3585.787 | | E(CDIH)=2626.086 E(NOE )=20205.536 E(PLAN)=286.185 | ------------------------------------------------------------------------------- NBONDS: found 15912 intra-atom interactions NBONDS: found 15832 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =23579.684 grad(E)=58.030 E(BOND)=690.059 E(VDW )=2636.248 | | E(CDIH)=2332.879 E(NOE )=17624.080 E(PLAN)=296.419 | ------------------------------------------------------------------------------- NBONDS: found 15721 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =20655.837 grad(E)=49.365 E(BOND)=571.209 E(VDW )=2468.431 | | E(CDIH)=2006.488 E(NOE )=15285.111 E(PLAN)=324.599 | ------------------------------------------------------------------------------- NBONDS: found 15649 intra-atom interactions NBONDS: found 15580 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =18242.721 grad(E)=51.061 E(BOND)=486.833 E(VDW )=1888.122 | | E(CDIH)=2073.296 E(NOE )=13434.128 E(PLAN)=360.342 | ------------------------------------------------------------------------------- NBONDS: found 15397 intra-atom interactions NBONDS: found 15555 intra-atom interactions NBONDS: found 15495 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =16056.169 grad(E)=55.299 E(BOND)=556.934 E(VDW )=1516.347 | | E(CDIH)=1689.025 E(NOE )=11967.026 E(PLAN)=326.837 | ------------------------------------------------------------------------------- NBONDS: found 15437 intra-atom interactions NBONDS: found 15491 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =15336.538 grad(E)=46.900 E(BOND)=443.600 E(VDW )=1410.919 | | E(CDIH)=1677.904 E(NOE )=11501.274 E(PLAN)=302.842 | ------------------------------------------------------------------------------- NBONDS: found 15482 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0002 ----------------------- | Etotal =14729.133 grad(E)=36.489 E(BOND)=343.303 E(VDW )=1327.151 | | E(CDIH)=1535.015 E(NOE )=11234.198 E(PLAN)=289.466 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =14704.133 grad(E)=36.044 E(BOND)=276.620 E(VDW )=1312.791 | | E(CDIH)=1639.011 E(NOE )=11188.100 E(PLAN)=287.611 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =14588.204 grad(E)=25.106 E(BOND)=276.621 E(VDW )=1312.802 | | E(CDIH)=1523.029 E(NOE )=11188.139 E(PLAN)=287.613 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =14704.192 grad(E)=36.042 E(BOND)=276.621 E(VDW )=1312.802 | | E(CDIH)=1639.018 E(NOE )=11188.138 E(PLAN)=287.613 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =14704.192 grad(E)=36.042 E(BOND)=276.621 E(VDW )=1312.802 | | E(CDIH)=1639.018 E(NOE )=11188.138 E(PLAN)=287.613 | ------------------------------------------------------------------------------- %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 15453 intra-atom interactions NBONDS: found 15405 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =111020.299 grad(E)=389.519 E(BOND)=13149.916 E(ANGL)=74867.203 | | E(VDW )=3816.693 E(CDIH)=3010.071 E(NOE )=15621.938 E(PLAN)=554.479 | ------------------------------------------------------------------------------- NBONDS: found 15416 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =74331.999 grad(E)=198.686 E(BOND)=5131.730 E(ANGL)=39812.953 | | E(VDW )=4526.494 E(CDIH)=3341.517 E(NOE )=20949.634 E(PLAN)=569.671 | ------------------------------------------------------------------------------- NBONDS: found 15427 intra-atom interactions NBONDS: found 15383 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =60466.328 grad(E)=115.465 E(BOND)=3190.788 E(ANGL)=28988.486 | | E(VDW )=3728.603 E(CDIH)=3364.820 E(NOE )=20619.286 E(PLAN)=574.345 | ------------------------------------------------------------------------------- NBONDS: found 15190 intra-atom interactions NBONDS: found 15092 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =52961.875 grad(E)=114.337 E(BOND)=2462.312 E(ANGL)=22307.678 | | E(VDW )=3463.339 E(CDIH)=3651.008 E(NOE )=20481.121 E(PLAN)=596.417 | ------------------------------------------------------------------------------- NBONDS: found 14989 intra-atom interactions NBONDS: found 14848 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =46237.076 grad(E)=102.855 E(BOND)=2115.463 E(ANGL)=17304.507 | | E(VDW )=3075.768 E(CDIH)=3702.006 E(NOE )=19445.083 E(PLAN)=594.249 | ------------------------------------------------------------------------------- NBONDS: found 14800 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =41637.132 grad(E)=81.325 E(BOND)=1759.620 E(ANGL)=14622.598 | | E(VDW )=2775.012 E(CDIH)=3648.126 E(NOE )=18257.504 E(PLAN)=574.271 | ------------------------------------------------------------------------------- NBONDS: found 14692 intra-atom interactions NBONDS: found 14564 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =39226.283 grad(E)=67.227 E(BOND)=1530.788 E(ANGL)=13494.798 | | E(VDW )=2565.350 E(CDIH)=3555.267 E(NOE )=17525.508 E(PLAN)=554.572 | ------------------------------------------------------------------------------- NBONDS: found 14381 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =37487.531 grad(E)=49.030 E(BOND)=1330.419 E(ANGL)=12638.235 | | E(VDW )=2315.795 E(CDIH)=3534.382 E(NOE )=17131.051 E(PLAN)=537.649 | ------------------------------------------------------------------------------- NBONDS: found 14293 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =35158.156 grad(E)=57.546 E(BOND)=1283.133 E(ANGL)=11633.820 | | E(VDW )=1978.191 E(CDIH)=3462.821 E(NOE )=16294.551 E(PLAN)=505.639 | ------------------------------------------------------------------------------- NBONDS: found 14170 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =33687.720 grad(E)=43.335 E(BOND)=1190.724 E(ANGL)=11087.527 | | E(VDW )=1744.926 E(CDIH)=3388.424 E(NOE )=15790.782 E(PLAN)=485.336 | ------------------------------------------------------------------------------- NBONDS: found 13984 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =32610.628 grad(E)=38.401 E(BOND)=1053.783 E(ANGL)=10781.404 | | E(VDW )=1575.916 E(CDIH)=3368.708 E(NOE )=15372.341 E(PLAN)=458.475 | ------------------------------------------------------------------------------- NBONDS: found 13802 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =31691.728 grad(E)=40.460 E(BOND)=1015.951 E(ANGL)=10391.236 | | E(VDW )=1503.713 E(CDIH)=3353.623 E(NOE )=14996.749 E(PLAN)=430.456 | ------------------------------------------------------------------------------- NBONDS: found 13686 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =30797.481 grad(E)=37.331 E(BOND)=971.891 E(ANGL)=10104.588 | | E(VDW )=1548.763 E(CDIH)=3262.252 E(NOE )=14486.694 E(PLAN)=423.293 | ------------------------------------------------------------------------------- NBONDS: found 13544 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =29905.702 grad(E)=44.125 E(BOND)=992.040 E(ANGL)=9917.965 | | E(VDW )=1450.829 E(CDIH)=3185.471 E(NOE )=13935.069 E(PLAN)=424.329 | ------------------------------------------------------------------------------- NBONDS: found 13456 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =28738.215 grad(E)=41.951 E(BOND)=928.692 E(ANGL)=9615.041 | | E(VDW )=1433.738 E(CDIH)=3105.674 E(NOE )=13224.838 E(PLAN)=430.232 | ------------------------------------------------------------------------------- NBONDS: found 13383 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =27961.649 grad(E)=36.439 E(BOND)=972.696 E(ANGL)=9453.459 | | E(VDW )=1405.978 E(CDIH)=3038.295 E(NOE )=12660.295 E(PLAN)=430.926 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =27152.230 grad(E)=43.547 E(BOND)=903.947 E(ANGL)=9206.055 | | E(VDW )=1362.057 E(CDIH)=3005.718 E(NOE )=12236.315 E(PLAN)=438.138 | ------------------------------------------------------------------------------- NBONDS: found 13358 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =26480.286 grad(E)=28.162 E(BOND)=883.396 E(ANGL)=9021.811 | | E(VDW )=1274.174 E(CDIH)=2980.823 E(NOE )=11880.864 E(PLAN)=439.219 | ------------------------------------------------------------------------------- NBONDS: found 13264 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =25968.986 grad(E)=28.083 E(BOND)=849.566 E(ANGL)=8951.783 | | E(VDW )=1234.854 E(CDIH)=2973.471 E(NOE )=11524.689 E(PLAN)=434.623 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =25662.001 grad(E)=20.782 E(BOND)=803.723 E(ANGL)=8869.958 | | E(VDW )=1257.924 E(CDIH)=2978.473 E(NOE )=11323.813 E(PLAN)=428.109 | ------------------------------------------------------------------------------- NBONDS: found 13121 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =25447.692 grad(E)=17.255 E(BOND)=766.341 E(ANGL)=8797.564 | | E(VDW )=1262.518 E(CDIH)=2967.312 E(NOE )=11231.567 E(PLAN)=422.390 | ------------------------------------------------------------------------------- NBONDS: found 13031 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =25288.490 grad(E)=18.241 E(BOND)=757.193 E(ANGL)=8760.910 | | E(VDW )=1229.913 E(CDIH)=2969.440 E(NOE )=11161.093 E(PLAN)=409.941 | ------------------------------------------------------------------------------- NBONDS: found 12972 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =25034.151 grad(E)=21.296 E(BOND)=755.794 E(ANGL)=8671.100 | | E(VDW )=1117.211 E(CDIH)=2971.003 E(NOE )=11119.993 E(PLAN)=399.050 | ------------------------------------------------------------------------------- NBONDS: found 12952 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =24818.666 grad(E)=15.557 E(BOND)=723.284 E(ANGL)=8617.179 | | E(VDW )=968.926 E(CDIH)=2968.509 E(NOE )=11150.276 E(PLAN)=390.492 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =24694.078 grad(E)=13.492 E(BOND)=725.290 E(ANGL)=8579.418 | | E(VDW )=908.048 E(CDIH)=2967.627 E(NOE )=11127.444 E(PLAN)=386.251 | ------------------------------------------------------------------------------- --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =24568.834 grad(E)=14.339 E(BOND)=711.711 E(ANGL)=8547.093 | | E(VDW )=890.136 E(CDIH)=2966.408 E(NOE )=11068.491 E(PLAN)=384.995 | ------------------------------------------------------------------------------- NBONDS: found 12909 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =24462.050 grad(E)=13.195 E(BOND)=710.794 E(ANGL)=8480.315 | | E(VDW )=870.578 E(CDIH)=2972.302 E(NOE )=11039.663 E(PLAN)=388.398 | ------------------------------------------------------------------------------- --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =24346.579 grad(E)=15.519 E(BOND)=692.939 E(ANGL)=8402.134 | | E(VDW )=845.849 E(CDIH)=2971.942 E(NOE )=11038.029 E(PLAN)=395.686 | ------------------------------------------------------------------------------- NBONDS: found 12874 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =24231.885 grad(E)=13.534 E(BOND)=706.675 E(ANGL)=8365.202 | | E(VDW )=835.159 E(CDIH)=2964.997 E(NOE )=10962.831 E(PLAN)=397.022 | ------------------------------------------------------------------------------- NBONDS: found 12782 intra-atom interactions --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =24126.925 grad(E)=12.614 E(BOND)=679.557 E(ANGL)=8340.633 | | E(VDW )=830.487 E(CDIH)=2954.264 E(NOE )=10924.773 E(PLAN)=397.211 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! Dynamics, slowly introducing dihedral and improper angles X-PLOR> X-PLOR> flags include dihe impr end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps/8)) ! Dynamics runs 1, 2, 3 and 5 EVALUATE: symbol $NSTEP1 set to 750.000 (real) X-PLOR> evaluate ($nstep2=int($high_steps/2)) ! Dynamics run 4 EVALUATE: symbol $NSTEP2 set to 3000.00 (real) X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.1 dihe 0.05 impr 0.05 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=maxwell firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: velocities assigned at 3000.0000 K, SEED= 0.124959575E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.00001 -0.00002 0.00002 velocity [A/ps] : -0.13863 0.26044 -0.57360 ang. mom. [amu A/ps] :-130700.90021 73671.16478 126633.42843 kin. ener. [Kcal/mol] : 33.66075 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00002 0.00002 velocity [A/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 12766 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=33638.583 E(kin)=6062.524 temperature=3004.235 | | Etotal =27576.059 grad(E)=82.319 E(BOND)=67.956 E(ANGL)=834.063 | | E(DIHE)=0.000 E(IMPR)=11567.305 E(VDW )=830.487 E(CDIH)=2954.264 | | E(NOE )=10924.773 E(PLAN)=397.211 | ------------------------------------------------------------------------------- NBONDS: found 12751 intra-atom interactions NBONDS: found 12722 intra-atom interactions NBONDS: found 12770 intra-atom interactions NBONDS: found 12767 intra-atom interactions NBONDS: found 12712 intra-atom interactions NBONDS: found 12660 intra-atom interactions NBONDS: found 12653 intra-atom interactions NBONDS: found 12633 intra-atom interactions NBONDS: found 12618 intra-atom interactions NBONDS: found 12622 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=31533.332 E(kin)=7055.717 temperature=3496.404 | | Etotal =24477.615 grad(E)=71.662 E(BOND)=2872.191 E(ANGL)=5261.123 | | E(DIHE)=0.000 E(IMPR)=6313.059 E(VDW )=538.537 E(CDIH)=1872.285 | | E(NOE )=7416.030 E(PLAN)=204.391 | ------------------------------------------------------------------------------- NBONDS: found 12623 intra-atom interactions NBONDS: found 12593 intra-atom interactions NBONDS: found 12602 intra-atom interactions NBONDS: found 12540 intra-atom interactions NBONDS: found 12498 intra-atom interactions NBONDS: found 12466 intra-atom interactions NBONDS: found 12458 intra-atom interactions NBONDS: found 12421 intra-atom interactions NBONDS: found 12363 intra-atom interactions NBONDS: found 12331 intra-atom interactions NBONDS: found 12279 intra-atom interactions NBONDS: found 12226 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=30399.534 E(kin)=7362.299 temperature=3648.328 | | Etotal =23037.235 grad(E)=163.457 E(BOND)=2918.745 E(ANGL)=5083.069 | | E(DIHE)=0.000 E(IMPR)=6376.683 E(VDW )=382.476 E(CDIH)=1396.881 | | E(NOE )=6695.331 E(PLAN)=184.049 | ------------------------------------------------------------------------------- NBONDS: found 12212 intra-atom interactions NBONDS: found 12204 intra-atom interactions NBONDS: found 12243 intra-atom interactions NBONDS: found 12237 intra-atom interactions NBONDS: found 12204 intra-atom interactions NBONDS: found 12198 intra-atom interactions NBONDS: found 12188 intra-atom interactions NBONDS: found 12219 intra-atom interactions NBONDS: found 12216 intra-atom interactions NBONDS: found 12197 intra-atom interactions NBONDS: found 12166 intra-atom interactions NBONDS: found 12134 intra-atom interactions NBONDS: found 12094 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=27298.880 E(kin)=6564.631 temperature=3253.050 | | Etotal =20734.249 grad(E)=69.852 E(BOND)=2973.422 E(ANGL)=4220.574 | | E(DIHE)=0.000 E(IMPR)=5530.208 E(VDW )=551.068 E(CDIH)=1267.285 | | E(NOE )=6015.310 E(PLAN)=176.382 | ------------------------------------------------------------------------------- NBONDS: found 12043 intra-atom interactions NBONDS: found 12027 intra-atom interactions NBONDS: found 12037 intra-atom interactions NBONDS: found 12008 intra-atom interactions NBONDS: found 11991 intra-atom interactions NBONDS: found 12043 intra-atom interactions NBONDS: found 12128 intra-atom interactions NBONDS: found 12137 intra-atom interactions NBONDS: found 12135 intra-atom interactions NBONDS: found 12152 intra-atom interactions NBONDS: found 12143 intra-atom interactions NBONDS: found 12126 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=26546.329 E(kin)=6364.800 temperature=3154.025 | | Etotal =20181.530 grad(E)=70.196 E(BOND)=2512.317 E(ANGL)=4179.561 | | E(DIHE)=0.000 E(IMPR)=5223.790 E(VDW )=298.975 E(CDIH)=1214.721 | | E(NOE )=6544.975 E(PLAN)=207.190 | ------------------------------------------------------------------------------- NBONDS: found 12101 intra-atom interactions NBONDS: found 12093 intra-atom interactions NBONDS: found 12060 intra-atom interactions NBONDS: found 12060 intra-atom interactions NBONDS: found 12072 intra-atom interactions NBONDS: found 12024 intra-atom interactions NBONDS: found 11999 intra-atom interactions NBONDS: found 12014 intra-atom interactions NBONDS: found 11984 intra-atom interactions NBONDS: found 12005 intra-atom interactions NBONDS: found 11997 intra-atom interactions NBONDS: found 11970 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=26206.613 E(kin)=6178.661 temperature=3061.786 | | Etotal =20027.952 grad(E)=74.852 E(BOND)=3028.484 E(ANGL)=4056.216 | | E(DIHE)=0.000 E(IMPR)=5145.453 E(VDW )=380.382 E(CDIH)=1386.625 | | E(NOE )=5760.319 E(PLAN)=270.474 | ------------------------------------------------------------------------------- NBONDS: found 11934 intra-atom interactions NBONDS: found 11955 intra-atom interactions NBONDS: found 11950 intra-atom interactions NBONDS: found 11972 intra-atom interactions NBONDS: found 11968 intra-atom interactions NBONDS: found 11968 intra-atom interactions NBONDS: found 12023 intra-atom interactions NBONDS: found 12039 intra-atom interactions NBONDS: found 12022 intra-atom interactions NBONDS: found 12029 intra-atom interactions NBONDS: found 12110 intra-atom interactions NBONDS: found 12145 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=25468.060 E(kin)=6064.274 temperature=3005.102 | | Etotal =19403.786 grad(E)=70.065 E(BOND)=2526.846 E(ANGL)=3952.910 | | E(DIHE)=0.000 E(IMPR)=5131.118 E(VDW )=493.871 E(CDIH)=1134.151 | | E(NOE )=5970.376 E(PLAN)=194.514 | ------------------------------------------------------------------------------- NBONDS: found 12223 intra-atom interactions NBONDS: found 12310 intra-atom interactions NBONDS: found 12372 intra-atom interactions NBONDS: found 12390 intra-atom interactions NBONDS: found 12461 intra-atom interactions NBONDS: found 12489 intra-atom interactions NBONDS: found 12547 intra-atom interactions NBONDS: found 12573 intra-atom interactions NBONDS: found 12566 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=24988.904 E(kin)=6066.350 temperature=3006.131 | | Etotal =18922.554 grad(E)=69.607 E(BOND)=2664.749 E(ANGL)=4037.884 | | E(DIHE)=0.000 E(IMPR)=4982.747 E(VDW )=436.639 E(CDIH)=1022.545 | | E(NOE )=5473.105 E(PLAN)=304.885 | ------------------------------------------------------------------------------- NBONDS: found 12556 intra-atom interactions NBONDS: found 12510 intra-atom interactions NBONDS: found 12505 intra-atom interactions NBONDS: found 12480 intra-atom interactions NBONDS: found 12487 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/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 12491 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=36770.776 E(kin)=6087.448 temperature=3016.586 | | Etotal =30683.328 grad(E)=132.910 E(BOND)=4855.557 E(ANGL)=8851.726 | | E(DIHE)=0.000 E(IMPR)=10003.586 E(VDW )=296.489 E(CDIH)=1141.320 | | E(NOE )=5229.590 E(PLAN)=305.061 | ------------------------------------------------------------------------------- NBONDS: found 12477 intra-atom interactions NBONDS: found 12442 intra-atom interactions NBONDS: found 12483 intra-atom interactions NBONDS: found 12470 intra-atom interactions NBONDS: found 12462 intra-atom interactions NBONDS: found 12464 intra-atom interactions NBONDS: found 12447 intra-atom interactions NBONDS: found 12439 intra-atom interactions NBONDS: found 12418 intra-atom interactions NBONDS: found 12386 intra-atom interactions NBONDS: found 12398 intra-atom interactions NBONDS: found 12381 intra-atom interactions NBONDS: found 12339 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=32567.780 E(kin)=6912.302 temperature=3425.336 | | Etotal =25655.478 grad(E)=99.822 E(BOND)=3152.972 E(ANGL)=5121.291 | | E(DIHE)=0.000 E(IMPR)=9111.317 E(VDW )=419.200 E(CDIH)=1346.055 | | E(NOE )=6261.265 E(PLAN)=243.378 | ------------------------------------------------------------------------------- NBONDS: found 12309 intra-atom interactions NBONDS: found 12285 intra-atom interactions NBONDS: found 12246 intra-atom interactions NBONDS: found 12201 intra-atom interactions NBONDS: found 12213 intra-atom interactions NBONDS: found 12234 intra-atom interactions NBONDS: found 12234 intra-atom interactions NBONDS: found 12243 intra-atom interactions NBONDS: found 12178 intra-atom interactions NBONDS: found 12208 intra-atom interactions NBONDS: found 12210 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=31337.094 E(kin)=6299.241 temperature=3121.539 | | Etotal =25037.853 grad(E)=94.091 E(BOND)=2790.189 E(ANGL)=4965.505 | | E(DIHE)=0.000 E(IMPR)=9079.557 E(VDW )=455.932 E(CDIH)=1537.710 | | E(NOE )=5930.767 E(PLAN)=278.193 | ------------------------------------------------------------------------------- NBONDS: found 12240 intra-atom interactions NBONDS: found 12252 intra-atom interactions NBONDS: found 12286 intra-atom interactions NBONDS: found 12299 intra-atom interactions NBONDS: found 12318 intra-atom interactions NBONDS: found 12361 intra-atom interactions NBONDS: found 12371 intra-atom interactions NBONDS: found 12397 intra-atom interactions NBONDS: found 12455 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=30910.106 E(kin)=5880.613 temperature=2914.091 | | Etotal =25029.493 grad(E)=93.679 E(BOND)=2833.204 E(ANGL)=4872.872 | | E(DIHE)=0.000 E(IMPR)=9025.304 E(VDW )=440.351 E(CDIH)=1371.909 | | E(NOE )=6280.223 E(PLAN)=205.629 | ------------------------------------------------------------------------------- NBONDS: found 12508 intra-atom interactions NBONDS: found 12575 intra-atom interactions NBONDS: found 12637 intra-atom interactions NBONDS: found 12763 intra-atom interactions NBONDS: found 12865 intra-atom interactions NBONDS: found 12920 intra-atom interactions NBONDS: found 12995 intra-atom interactions NBONDS: found 12993 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=30853.195 E(kin)=6145.244 temperature=3045.227 | | Etotal =24707.951 grad(E)=93.403 E(BOND)=2606.811 E(ANGL)=4778.213 | | E(DIHE)=0.000 E(IMPR)=9271.669 E(VDW )=522.617 E(CDIH)=1471.683 | | E(NOE )=5791.652 E(PLAN)=265.306 | ------------------------------------------------------------------------------- NBONDS: found 13017 intra-atom interactions NBONDS: found 13050 intra-atom interactions NBONDS: found 13086 intra-atom interactions NBONDS: found 13113 intra-atom interactions NBONDS: found 13104 intra-atom interactions NBONDS: found 13155 intra-atom interactions NBONDS: found 13218 intra-atom interactions NBONDS: found 13294 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=30844.114 E(kin)=5981.664 temperature=2964.166 | | Etotal =24862.451 grad(E)=93.136 E(BOND)=2580.534 E(ANGL)=5090.280 | | E(DIHE)=0.000 E(IMPR)=8680.651 E(VDW )=399.014 E(CDIH)=1454.364 | | E(NOE )=6475.439 E(PLAN)=182.168 | ------------------------------------------------------------------------------- NBONDS: found 13264 intra-atom interactions NBONDS: found 13267 intra-atom interactions NBONDS: found 13231 intra-atom interactions NBONDS: found 13259 intra-atom interactions NBONDS: found 13300 intra-atom interactions NBONDS: found 13314 intra-atom interactions NBONDS: found 13310 intra-atom interactions NBONDS: found 13256 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=30631.025 E(kin)=5949.707 temperature=2948.329 | | Etotal =24681.318 grad(E)=93.929 E(BOND)=2667.475 E(ANGL)=4768.242 | | E(DIHE)=0.000 E(IMPR)=8861.451 E(VDW )=460.849 E(CDIH)=1356.307 | | E(NOE )=6339.099 E(PLAN)=227.894 | ------------------------------------------------------------------------------- NBONDS: found 13301 intra-atom interactions NBONDS: found 13244 intra-atom interactions NBONDS: found 13279 intra-atom interactions NBONDS: found 13230 intra-atom interactions NBONDS: found 13156 intra-atom interactions NBONDS: found 13167 intra-atom interactions NBONDS: found 13203 intra-atom interactions NBONDS: found 13217 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=30622.282 E(kin)=5901.557 temperature=2924.469 | | Etotal =24720.725 grad(E)=91.213 E(BOND)=2811.321 E(ANGL)=4528.699 | | E(DIHE)=0.000 E(IMPR)=9045.842 E(VDW )=591.659 E(CDIH)=1420.291 | | E(NOE )=6070.789 E(PLAN)=252.124 | ------------------------------------------------------------------------------- NBONDS: found 13198 intra-atom interactions NBONDS: found 13242 intra-atom interactions NBONDS: found 13197 intra-atom interactions NBONDS: found 13220 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 13233 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=39358.971 E(kin)=6165.281 temperature=3055.156 | | Etotal =33193.690 grad(E)=103.656 E(BOND)=2613.099 E(ANGL)=4669.772 | | E(DIHE)=0.000 E(IMPR)=17459.476 E(VDW )=386.755 E(CDIH)=1324.444 | | E(NOE )=6480.072 E(PLAN)=260.071 | ------------------------------------------------------------------------------- NBONDS: found 13213 intra-atom interactions NBONDS: found 13223 intra-atom interactions NBONDS: found 13235 intra-atom interactions NBONDS: found 13194 intra-atom interactions NBONDS: found 13222 intra-atom interactions NBONDS: found 13226 intra-atom interactions NBONDS: found 13252 intra-atom interactions NBONDS: found 13350 intra-atom interactions NBONDS: found 13406 intra-atom interactions NBONDS: found 13446 intra-atom interactions NBONDS: found 13536 intra-atom interactions NBONDS: found 13600 intra-atom interactions NBONDS: found 13617 intra-atom interactions NBONDS: found 13619 intra-atom interactions NBONDS: found 13635 intra-atom interactions NBONDS: found 13667 intra-atom interactions NBONDS: found 13731 intra-atom interactions NBONDS: found 13750 intra-atom interactions NBONDS: found 13800 intra-atom interactions NBONDS: found 13836 intra-atom interactions NBONDS: found 13846 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=38444.858 E(kin)=9676.977 temperature=4795.349 | | Etotal =28767.880 grad(E)=123.589 E(BOND)=4084.653 E(ANGL)=7761.903 | | E(DIHE)=0.000 E(IMPR)=6526.503 E(VDW )=488.251 E(CDIH)=1981.047 | | E(NOE )=7641.233 E(PLAN)=284.291 | ------------------------------------------------------------------------------- NBONDS: found 13909 intra-atom interactions NBONDS: found 13948 intra-atom interactions NBONDS: found 13965 intra-atom interactions NBONDS: found 13993 intra-atom interactions NBONDS: found 14005 intra-atom interactions NBONDS: found 14016 intra-atom interactions NBONDS: found 14025 intra-atom interactions NBONDS: found 14047 intra-atom interactions NBONDS: found 14077 intra-atom interactions NBONDS: found 14101 intra-atom interactions NBONDS: found 14152 intra-atom interactions NBONDS: found 14175 intra-atom interactions NBONDS: found 14202 intra-atom interactions NBONDS: found 14199 intra-atom interactions NBONDS: found 14196 intra-atom interactions NBONDS: found 14237 intra-atom interactions NBONDS: found 14255 intra-atom interactions NBONDS: found 14253 intra-atom interactions NBONDS: found 14251 intra-atom interactions NBONDS: found 14267 intra-atom interactions NBONDS: found 14253 intra-atom interactions NBONDS: found 14305 intra-atom interactions NBONDS: found 14391 intra-atom interactions NBONDS: found 14456 intra-atom interactions NBONDS: found 14497 intra-atom interactions NBONDS: found 14534 intra-atom interactions NBONDS: found 14582 intra-atom interactions NBONDS: found 14606 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=31827.949 E(kin)=8497.830 temperature=4211.032 | | Etotal =23330.119 grad(E)=116.055 E(BOND)=3764.176 E(ANGL)=6708.012 | | E(DIHE)=0.000 E(IMPR)=2531.865 E(VDW )=546.356 E(CDIH)=1924.292 | | E(NOE )=7529.133 E(PLAN)=326.285 | ------------------------------------------------------------------------------- NBONDS: found 14611 intra-atom interactions NBONDS: found 14625 intra-atom interactions NBONDS: found 14657 intra-atom interactions NBONDS: found 14676 intra-atom interactions NBONDS: found 14697 intra-atom interactions NBONDS: found 14694 intra-atom interactions NBONDS: found 14724 intra-atom interactions NBONDS: found 14723 intra-atom interactions NBONDS: found 14754 intra-atom interactions NBONDS: found 14785 intra-atom interactions NBONDS: found 14779 intra-atom interactions NBONDS: found 14790 intra-atom interactions NBONDS: found 14792 intra-atom interactions NBONDS: found 14769 intra-atom interactions NBONDS: found 14768 intra-atom interactions NBONDS: found 14788 intra-atom interactions NBONDS: found 14827 intra-atom interactions NBONDS: found 14821 intra-atom interactions NBONDS: found 14800 intra-atom interactions NBONDS: found 14822 intra-atom interactions NBONDS: found 14846 intra-atom interactions NBONDS: found 14848 intra-atom interactions NBONDS: found 14849 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=28727.646 E(kin)=7031.384 temperature=3484.346 | | Etotal =21696.262 grad(E)=102.261 E(BOND)=3195.167 E(ANGL)=6232.275 | | E(DIHE)=0.000 E(IMPR)=2196.284 E(VDW )=549.646 E(CDIH)=1948.177 | | E(NOE )=7246.907 E(PLAN)=327.805 | ------------------------------------------------------------------------------- NBONDS: found 14849 intra-atom interactions NBONDS: found 14837 intra-atom interactions NBONDS: found 14782 intra-atom interactions NBONDS: found 14746 intra-atom interactions NBONDS: found 14765 intra-atom interactions NBONDS: found 14777 intra-atom interactions NBONDS: found 14782 intra-atom interactions NBONDS: found 14759 intra-atom interactions NBONDS: found 14707 intra-atom interactions NBONDS: found 14688 intra-atom interactions NBONDS: found 14708 intra-atom interactions NBONDS: found 14751 intra-atom interactions NBONDS: found 14778 intra-atom interactions NBONDS: found 14753 intra-atom interactions NBONDS: found 14738 intra-atom interactions NBONDS: found 14706 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=27537.091 E(kin)=7022.612 temperature=3479.999 | | Etotal =20514.478 grad(E)=105.846 E(BOND)=3074.127 E(ANGL)=5841.802 | | E(DIHE)=0.000 E(IMPR)=2010.295 E(VDW )=532.954 E(CDIH)=1766.234 | | E(NOE )=7034.811 E(PLAN)=254.254 | ------------------------------------------------------------------------------- NBONDS: found 14706 intra-atom interactions NBONDS: found 14703 intra-atom interactions NBONDS: found 14711 intra-atom interactions NBONDS: found 14667 intra-atom interactions NBONDS: found 14716 intra-atom interactions NBONDS: found 14743 intra-atom interactions NBONDS: found 14732 intra-atom interactions NBONDS: found 14714 intra-atom interactions NBONDS: found 14746 intra-atom interactions NBONDS: found 14772 intra-atom interactions NBONDS: found 14820 intra-atom interactions NBONDS: found 14871 intra-atom interactions NBONDS: found 14866 intra-atom interactions NBONDS: found 14853 intra-atom interactions NBONDS: found 14882 intra-atom interactions NBONDS: found 14935 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=27254.939 E(kin)=6009.888 temperature=2978.152 | | Etotal =21245.051 grad(E)=118.298 E(BOND)=3659.883 E(ANGL)=6096.104 | | E(DIHE)=0.000 E(IMPR)=1652.100 E(VDW )=532.408 E(CDIH)=1620.614 | | E(NOE )=7436.151 E(PLAN)=247.792 | ------------------------------------------------------------------------------- NBONDS: found 14966 intra-atom interactions NBONDS: found 14953 intra-atom interactions NBONDS: found 14950 intra-atom interactions NBONDS: found 14953 intra-atom interactions NBONDS: found 15011 intra-atom interactions NBONDS: found 15058 intra-atom interactions NBONDS: found 15091 intra-atom interactions NBONDS: found 15151 intra-atom interactions NBONDS: found 15200 intra-atom interactions NBONDS: found 15237 intra-atom interactions NBONDS: found 15258 intra-atom interactions NBONDS: found 15285 intra-atom interactions NBONDS: found 15338 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=26694.516 E(kin)=6533.979 temperature=3237.861 | | Etotal =20160.537 grad(E)=102.687 E(BOND)=3070.472 E(ANGL)=5601.027 | | E(DIHE)=0.000 E(IMPR)=1760.087 E(VDW )=530.631 E(CDIH)=1831.181 | | E(NOE )=7206.211 E(PLAN)=160.926 | ------------------------------------------------------------------------------- NBONDS: found 15369 intra-atom interactions NBONDS: found 15351 intra-atom interactions NBONDS: found 15378 intra-atom interactions NBONDS: found 15436 intra-atom interactions NBONDS: found 15437 intra-atom interactions NBONDS: found 15425 intra-atom interactions NBONDS: found 15441 intra-atom interactions NBONDS: found 15516 intra-atom interactions NBONDS: found 15473 intra-atom interactions NBONDS: found 15495 intra-atom interactions NBONDS: found 15509 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=26091.048 E(kin)=5929.332 temperature=2938.233 | | Etotal =20161.716 grad(E)=102.025 E(BOND)=3115.203 E(ANGL)=5676.437 | | E(DIHE)=0.000 E(IMPR)=1737.382 E(VDW )=546.707 E(CDIH)=1639.933 | | E(NOE )=7226.424 E(PLAN)=219.631 | ------------------------------------------------------------------------------- NBONDS: found 15538 intra-atom interactions NBONDS: found 15546 intra-atom interactions NBONDS: found 15528 intra-atom interactions NBONDS: found 15536 intra-atom interactions NBONDS: found 15611 intra-atom interactions NBONDS: found 15681 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/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 14451 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=36359.745 E(kin)=5994.217 temperature=2970.386 | | Etotal =30365.528 grad(E)=197.242 E(BOND)=5971.073 E(ANGL)=10884.825 | | E(DIHE)=0.000 E(IMPR)=3911.225 E(VDW )=113.756 E(CDIH)=1650.259 | | E(NOE )=7636.927 E(PLAN)=197.462 | ------------------------------------------------------------------------------- NBONDS: found 14444 intra-atom interactions NBONDS: found 14477 intra-atom interactions NBONDS: found 14509 intra-atom interactions NBONDS: found 14527 intra-atom interactions NBONDS: found 14580 intra-atom interactions NBONDS: found 14657 intra-atom interactions NBONDS: found 14712 intra-atom interactions NBONDS: found 14782 intra-atom interactions NBONDS: found 14852 intra-atom interactions NBONDS: found 14916 intra-atom interactions NBONDS: found 14938 intra-atom interactions NBONDS: found 15009 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=30785.576 E(kin)=6446.293 temperature=3194.409 | | Etotal =24339.283 grad(E)=154.753 E(BOND)=3198.229 E(ANGL)=7639.384 | | E(DIHE)=0.000 E(IMPR)=1898.855 E(VDW )=121.377 E(CDIH)=1788.359 | | E(NOE )=9501.710 E(PLAN)=191.369 | ------------------------------------------------------------------------------- NBONDS: found 15125 intra-atom interactions NBONDS: found 15172 intra-atom interactions NBONDS: found 15238 intra-atom interactions NBONDS: found 15268 intra-atom interactions NBONDS: found 15297 intra-atom interactions NBONDS: found 15385 intra-atom interactions NBONDS: found 15515 intra-atom interactions NBONDS: found 15653 intra-atom interactions NBONDS: found 15701 intra-atom interactions NBONDS: found 15783 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=29682.334 E(kin)=6144.952 temperature=3045.082 | | Etotal =23537.382 grad(E)=145.895 E(BOND)=3409.187 E(ANGL)=7101.366 | | E(DIHE)=0.000 E(IMPR)=1670.112 E(VDW )=132.200 E(CDIH)=1759.268 | | E(NOE )=9265.764 E(PLAN)=199.485 | ------------------------------------------------------------------------------- NBONDS: found 15845 intra-atom interactions NBONDS: found 15919 intra-atom interactions NBONDS: found 15983 intra-atom interactions NBONDS: found 16068 intra-atom interactions NBONDS: found 16177 intra-atom interactions NBONDS: found 16278 intra-atom interactions NBONDS: found 16370 intra-atom interactions NBONDS: found 16511 intra-atom interactions NBONDS: found 16630 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=29296.340 E(kin)=6206.594 temperature=3075.628 | | Etotal =23089.746 grad(E)=148.578 E(BOND)=3067.269 E(ANGL)=6758.933 | | E(DIHE)=0.000 E(IMPR)=1819.614 E(VDW )=156.637 E(CDIH)=1864.046 | | E(NOE )=9272.681 E(PLAN)=150.565 | ------------------------------------------------------------------------------- NBONDS: found 16848 intra-atom interactions NBONDS: found 17034 intra-atom interactions NBONDS: found 17170 intra-atom interactions NBONDS: found 17313 intra-atom interactions NBONDS: found 17379 intra-atom interactions NBONDS: found 17426 intra-atom interactions NBONDS: found 17496 intra-atom interactions NBONDS: found 17546 intra-atom interactions NBONDS: found 17628 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=29057.846 E(kin)=6081.265 temperature=3013.522 | | Etotal =22976.581 grad(E)=137.868 E(BOND)=2914.585 E(ANGL)=6646.482 | | E(DIHE)=0.000 E(IMPR)=1551.476 E(VDW )=176.702 E(CDIH)=1859.252 | | E(NOE )=9666.597 E(PLAN)=161.486 | ------------------------------------------------------------------------------- NBONDS: found 17717 intra-atom interactions NBONDS: found 17899 intra-atom interactions NBONDS: found 18016 intra-atom interactions NBONDS: found 18084 intra-atom interactions NBONDS: found 18162 intra-atom interactions NBONDS: found 18161 intra-atom interactions NBONDS: found 18207 intra-atom interactions NBONDS: found 18254 intra-atom interactions NBONDS: found 18305 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=29209.546 E(kin)=5996.661 temperature=2971.597 | | Etotal =23212.885 grad(E)=129.344 E(BOND)=3110.200 E(ANGL)=6498.377 | | E(DIHE)=0.000 E(IMPR)=1664.166 E(VDW )=186.517 E(CDIH)=1923.022 | | E(NOE )=9659.038 E(PLAN)=171.565 | ------------------------------------------------------------------------------- NBONDS: found 18264 intra-atom interactions NBONDS: found 18230 intra-atom interactions NBONDS: found 18219 intra-atom interactions NBONDS: found 18300 intra-atom interactions NBONDS: found 18307 intra-atom interactions NBONDS: found 18334 intra-atom interactions NBONDS: found 18277 intra-atom interactions NBONDS: found 18406 intra-atom interactions NBONDS: found 18349 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=29056.622 E(kin)=6153.775 temperature=3049.454 | | Etotal =22902.848 grad(E)=141.351 E(BOND)=3051.142 E(ANGL)=6687.059 | | E(DIHE)=0.000 E(IMPR)=1552.208 E(VDW )=189.758 E(CDIH)=1715.524 | | E(NOE )=9518.123 E(PLAN)=189.034 | ------------------------------------------------------------------------------- NBONDS: found 18349 intra-atom interactions NBONDS: found 18319 intra-atom interactions NBONDS: found 18283 intra-atom interactions NBONDS: found 18332 intra-atom interactions NBONDS: found 18474 intra-atom interactions NBONDS: found 18489 intra-atom interactions NBONDS: found 18556 intra-atom interactions NBONDS: found 18610 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=28834.461 E(kin)=5834.885 temperature=2891.430 | | Etotal =22999.576 grad(E)=136.021 E(BOND)=3102.496 E(ANGL)=6914.598 | | E(DIHE)=0.000 E(IMPR)=1610.784 E(VDW )=191.253 E(CDIH)=1696.579 | | E(NOE )=9258.377 E(PLAN)=225.489 | ------------------------------------------------------------------------------- NBONDS: found 18705 intra-atom interactions NBONDS: found 18728 intra-atom interactions NBONDS: found 18852 intra-atom interactions NBONDS: found 18974 intra-atom interactions NBONDS: found 19024 intra-atom interactions NBONDS: found 18994 intra-atom interactions NBONDS: found 18940 intra-atom interactions NBONDS: found 18945 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=28829.397 E(kin)=5908.952 temperature=2928.134 | | Etotal =22920.445 grad(E)=130.885 E(BOND)=3244.855 E(ANGL)=6966.888 | | E(DIHE)=0.000 E(IMPR)=1668.878 E(VDW )=202.986 E(CDIH)=1764.268 | | E(NOE )=8886.666 E(PLAN)=185.902 | ------------------------------------------------------------------------------- NBONDS: found 18959 intra-atom interactions NBONDS: found 18981 intra-atom interactions NBONDS: found 18971 intra-atom interactions NBONDS: found 18988 intra-atom interactions NBONDS: found 19010 intra-atom interactions NBONDS: found 18991 intra-atom interactions NBONDS: found 19114 intra-atom interactions NBONDS: found 19091 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=28808.427 E(kin)=5897.940 temperature=2922.677 | | Etotal =22910.487 grad(E)=131.437 E(BOND)=3207.612 E(ANGL)=6540.056 | | E(DIHE)=0.000 E(IMPR)=1778.994 E(VDW )=213.504 E(CDIH)=1879.533 | | E(NOE )=9075.784 E(PLAN)=215.004 | ------------------------------------------------------------------------------- NBONDS: found 19018 intra-atom interactions NBONDS: found 19122 intra-atom interactions NBONDS: found 19127 intra-atom interactions NBONDS: found 19190 intra-atom interactions NBONDS: found 19263 intra-atom interactions NBONDS: found 19331 intra-atom interactions NBONDS: found 19379 intra-atom interactions NBONDS: found 19425 intra-atom interactions NBONDS: found 19483 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=28964.560 E(kin)=6156.964 temperature=3051.034 | | Etotal =22807.595 grad(E)=127.336 E(BOND)=3090.732 E(ANGL)=6732.576 | | E(DIHE)=0.000 E(IMPR)=1821.022 E(VDW )=222.971 E(CDIH)=1762.869 | | E(NOE )=8968.163 E(PLAN)=209.264 | ------------------------------------------------------------------------------- NBONDS: found 19545 intra-atom interactions NBONDS: found 19588 intra-atom interactions NBONDS: found 19627 intra-atom interactions NBONDS: found 19635 intra-atom interactions NBONDS: found 19534 intra-atom interactions NBONDS: found 19466 intra-atom interactions NBONDS: found 19408 intra-atom interactions NBONDS: found 19316 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=28708.751 E(kin)=5851.246 temperature=2899.538 | | Etotal =22857.505 grad(E)=133.539 E(BOND)=3026.898 E(ANGL)=6885.726 | | E(DIHE)=0.000 E(IMPR)=1434.863 E(VDW )=216.820 E(CDIH)=1796.825 | | E(NOE )=9247.133 E(PLAN)=249.240 | ------------------------------------------------------------------------------- NBONDS: found 19304 intra-atom interactions NBONDS: found 19321 intra-atom interactions NBONDS: found 19250 intra-atom interactions NBONDS: found 19239 intra-atom interactions NBONDS: found 19230 intra-atom interactions NBONDS: found 19216 intra-atom interactions NBONDS: found 19256 intra-atom interactions NBONDS: found 19294 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=28728.251 E(kin)=6332.059 temperature=3137.801 | | Etotal =22396.193 grad(E)=128.607 E(BOND)=2780.135 E(ANGL)=6495.006 | | E(DIHE)=0.000 E(IMPR)=1648.127 E(VDW )=213.732 E(CDIH)=1826.561 | | E(NOE )=9214.543 E(PLAN)=218.090 | ------------------------------------------------------------------------------- NBONDS: found 19331 intra-atom interactions NBONDS: found 19460 intra-atom interactions NBONDS: found 19481 intra-atom interactions NBONDS: found 19490 intra-atom interactions NBONDS: found 19496 intra-atom interactions NBONDS: found 19538 intra-atom interactions NBONDS: found 19558 intra-atom interactions NBONDS: found 19563 intra-atom interactions NBONDS: found 19588 intra-atom interactions NBONDS: found 19588 intra-atom interactions NBONDS: found 19565 intra-atom interactions NBONDS: found 19610 intra-atom interactions NBONDS: found 19576 intra-atom interactions NBONDS: found 19584 intra-atom interactions NBONDS: found 19560 intra-atom interactions NBONDS: found 19604 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=29618.298 E(kin)=6535.654 temperature=3238.691 | | Etotal =23082.644 grad(E)=137.662 E(BOND)=3338.694 E(ANGL)=6510.675 | | E(DIHE)=0.000 E(IMPR)=1639.028 E(VDW )=222.162 E(CDIH)=1866.789 | | E(NOE )=9348.314 E(PLAN)=156.981 | ------------------------------------------------------------------------------- NBONDS: found 19639 intra-atom interactions NBONDS: found 19673 intra-atom interactions NBONDS: found 19639 intra-atom interactions NBONDS: found 19603 intra-atom interactions NBONDS: found 19582 intra-atom interactions NBONDS: found 19572 intra-atom interactions NBONDS: found 19543 intra-atom interactions NBONDS: found 19566 intra-atom interactions NBONDS: found 19563 intra-atom interactions NBONDS: found 19585 intra-atom interactions NBONDS: found 19604 intra-atom interactions NBONDS: found 19596 intra-atom interactions NBONDS: found 19604 intra-atom interactions NBONDS: found 19648 intra-atom interactions NBONDS: found 19614 intra-atom interactions NBONDS: found 19571 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=28627.449 E(kin)=6263.359 temperature=3103.757 | | Etotal =22364.090 grad(E)=133.611 E(BOND)=2915.072 E(ANGL)=6178.454 | | E(DIHE)=0.000 E(IMPR)=1481.271 E(VDW )=221.306 E(CDIH)=1878.897 | | E(NOE )=9502.085 E(PLAN)=187.005 | ------------------------------------------------------------------------------- NBONDS: found 19441 intra-atom interactions NBONDS: found 19421 intra-atom interactions NBONDS: found 19455 intra-atom interactions NBONDS: found 19491 intra-atom interactions NBONDS: found 19493 intra-atom interactions NBONDS: found 19490 intra-atom interactions NBONDS: found 19484 intra-atom interactions NBONDS: found 19571 intra-atom interactions NBONDS: found 19650 intra-atom interactions NBONDS: found 19635 intra-atom interactions NBONDS: found 19576 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=28710.966 E(kin)=6069.255 temperature=3007.571 | | Etotal =22641.711 grad(E)=141.926 E(BOND)=2904.957 E(ANGL)=6824.677 | | E(DIHE)=0.000 E(IMPR)=1717.197 E(VDW )=218.987 E(CDIH)=1790.704 | | E(NOE )=8999.417 E(PLAN)=185.771 | ------------------------------------------------------------------------------- NBONDS: found 19579 intra-atom interactions NBONDS: found 19540 intra-atom interactions NBONDS: found 19513 intra-atom interactions NBONDS: found 19537 intra-atom interactions NBONDS: found 19597 intra-atom interactions NBONDS: found 19647 intra-atom interactions NBONDS: found 19724 intra-atom interactions NBONDS: found 19708 intra-atom interactions NBONDS: found 19704 intra-atom interactions NBONDS: found 19685 intra-atom interactions NBONDS: found 19642 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=28615.507 E(kin)=6431.594 temperature=3187.125 | | Etotal =22183.913 grad(E)=141.373 E(BOND)=2846.420 E(ANGL)=6334.713 | | E(DIHE)=0.000 E(IMPR)=1865.245 E(VDW )=223.771 E(CDIH)=1746.811 | | E(NOE )=8968.732 E(PLAN)=198.220 | ------------------------------------------------------------------------------- NBONDS: found 19590 intra-atom interactions NBONDS: found 19639 intra-atom interactions NBONDS: found 19604 intra-atom interactions NBONDS: found 19580 intra-atom interactions NBONDS: found 19560 intra-atom interactions NBONDS: found 19586 intra-atom interactions NBONDS: found 19605 intra-atom interactions NBONDS: found 19612 intra-atom interactions NBONDS: found 19630 intra-atom interactions NBONDS: found 19701 intra-atom interactions NBONDS: found 19698 intra-atom interactions NBONDS: found 19771 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=30668.473 E(kin)=7680.509 temperature=3806.015 | | Etotal =22987.964 grad(E)=144.696 E(BOND)=3425.541 E(ANGL)=6656.464 | | E(DIHE)=0.000 E(IMPR)=1621.157 E(VDW )=227.217 E(CDIH)=1746.517 | | E(NOE )=9088.314 E(PLAN)=222.754 | ------------------------------------------------------------------------------- NBONDS: found 19765 intra-atom interactions NBONDS: found 19788 intra-atom interactions NBONDS: found 19779 intra-atom interactions NBONDS: found 19831 intra-atom interactions NBONDS: found 19825 intra-atom interactions NBONDS: found 19793 intra-atom interactions NBONDS: found 19781 intra-atom interactions NBONDS: found 19771 intra-atom interactions NBONDS: found 19770 intra-atom interactions NBONDS: found 19756 intra-atom interactions NBONDS: found 19728 intra-atom interactions NBONDS: found 19663 intra-atom interactions NBONDS: found 19616 intra-atom interactions NBONDS: found 19618 intra-atom interactions NBONDS: found 19603 intra-atom interactions NBONDS: found 19584 intra-atom interactions NBONDS: found 19476 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=28862.960 E(kin)=6527.674 temperature=3234.736 | | Etotal =22335.286 grad(E)=125.719 E(BOND)=2857.932 E(ANGL)=6340.907 | | E(DIHE)=0.000 E(IMPR)=1742.433 E(VDW )=227.418 E(CDIH)=1864.830 | | E(NOE )=9053.482 E(PLAN)=248.285 | ------------------------------------------------------------------------------- NBONDS: found 19471 intra-atom interactions NBONDS: found 19487 intra-atom interactions NBONDS: found 19468 intra-atom interactions NBONDS: found 19430 intra-atom interactions NBONDS: found 19377 intra-atom interactions NBONDS: found 19359 intra-atom interactions NBONDS: found 19418 intra-atom interactions NBONDS: found 19401 intra-atom interactions NBONDS: found 19344 intra-atom interactions NBONDS: found 19313 intra-atom interactions NBONDS: found 19298 intra-atom interactions NBONDS: found 19283 intra-atom interactions NBONDS: found 19299 intra-atom interactions NBONDS: found 19302 intra-atom interactions NBONDS: found 19337 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=28746.054 E(kin)=6192.041 temperature=3068.416 | | Etotal =22554.013 grad(E)=135.899 E(BOND)=2970.781 E(ANGL)=6058.272 | | E(DIHE)=0.000 E(IMPR)=1811.839 E(VDW )=220.315 E(CDIH)=1920.984 | | E(NOE )=9391.313 E(PLAN)=180.510 | ------------------------------------------------------------------------------- NBONDS: found 19325 intra-atom interactions NBONDS: found 19330 intra-atom interactions NBONDS: found 19296 intra-atom interactions NBONDS: found 19297 intra-atom interactions NBONDS: found 19276 intra-atom interactions NBONDS: found 19220 intra-atom interactions NBONDS: found 19162 intra-atom interactions NBONDS: found 19184 intra-atom interactions NBONDS: found 19137 intra-atom interactions NBONDS: found 19129 intra-atom interactions NBONDS: found 19141 intra-atom interactions NBONDS: found 19169 intra-atom interactions NBONDS: found 19177 intra-atom interactions NBONDS: found 19220 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=29100.681 E(kin)=5833.911 temperature=2890.948 | | Etotal =23266.769 grad(E)=137.583 E(BOND)=3145.350 E(ANGL)=6734.095 | | E(DIHE)=0.000 E(IMPR)=1790.697 E(VDW )=214.093 E(CDIH)=1872.832 | | E(NOE )=9292.995 E(PLAN)=216.707 | ------------------------------------------------------------------------------- NBONDS: found 19194 intra-atom interactions NBONDS: found 19210 intra-atom interactions NBONDS: found 19227 intra-atom interactions NBONDS: found 19206 intra-atom interactions NBONDS: found 19208 intra-atom interactions NBONDS: found 19259 intra-atom interactions NBONDS: found 19231 intra-atom interactions NBONDS: found 19272 intra-atom interactions NBONDS: found 19252 intra-atom interactions NBONDS: found 19264 intra-atom interactions NBONDS: found 19304 intra-atom interactions NBONDS: found 19263 intra-atom interactions NBONDS: found 19284 intra-atom interactions NBONDS: found 19228 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=28700.260 E(kin)=6043.528 temperature=2994.822 | | Etotal =22656.732 grad(E)=131.118 E(BOND)=2779.767 E(ANGL)=6358.272 | | E(DIHE)=0.000 E(IMPR)=1841.456 E(VDW )=216.545 E(CDIH)=1689.450 | | E(NOE )=9563.090 E(PLAN)=208.152 | ------------------------------------------------------------------------------- NBONDS: found 19260 intra-atom interactions NBONDS: found 19281 intra-atom interactions NBONDS: found 19263 intra-atom interactions NBONDS: found 19254 intra-atom interactions NBONDS: found 19257 intra-atom interactions NBONDS: found 19253 intra-atom interactions NBONDS: found 19240 intra-atom interactions NBONDS: found 19274 intra-atom interactions NBONDS: found 19270 intra-atom interactions NBONDS: found 19247 intra-atom interactions NBONDS: found 19262 intra-atom interactions NBONDS: found 19242 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=28643.103 E(kin)=6026.487 temperature=2986.377 | | Etotal =22616.617 grad(E)=133.908 E(BOND)=2607.917 E(ANGL)=6477.678 | | E(DIHE)=0.000 E(IMPR)=1902.719 E(VDW )=219.551 E(CDIH)=1722.132 | | E(NOE )=9408.166 E(PLAN)=278.453 | ------------------------------------------------------------------------------- NBONDS: found 19227 intra-atom interactions NBONDS: found 19218 intra-atom interactions NBONDS: found 19217 intra-atom interactions NBONDS: found 19235 intra-atom interactions NBONDS: found 19252 intra-atom interactions NBONDS: found 19290 intra-atom interactions NBONDS: found 19308 intra-atom interactions NBONDS: found 19293 intra-atom interactions NBONDS: found 19264 intra-atom interactions NBONDS: found 19237 intra-atom interactions NBONDS: found 19211 intra-atom interactions NBONDS: found 19247 intra-atom interactions NBONDS: found 19282 intra-atom interactions NBONDS: found 19263 intra-atom interactions NBONDS: found 19262 intra-atom interactions NBONDS: found 19263 intra-atom interactions NBONDS: found 19304 intra-atom interactions NBONDS: found 19293 intra-atom interactions NBONDS: found 19328 intra-atom interactions NBONDS: found 19303 intra-atom interactions NBONDS: found 19309 intra-atom interactions NBONDS: found 19299 intra-atom interactions NBONDS: found 19303 intra-atom interactions NBONDS: found 19355 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=35159.486 E(kin)=9847.635 temperature=4879.916 | | Etotal =25311.851 grad(E)=150.209 E(BOND)=4153.085 E(ANGL)=6832.989 | | E(DIHE)=0.000 E(IMPR)=2213.417 E(VDW )=217.661 E(CDIH)=1939.852 | | E(NOE )=9716.044 E(PLAN)=238.803 | ------------------------------------------------------------------------------- NBONDS: found 19340 intra-atom interactions NBONDS: found 19331 intra-atom interactions NBONDS: found 19330 intra-atom interactions NBONDS: found 19321 intra-atom interactions NBONDS: found 19298 intra-atom interactions NBONDS: found 19270 intra-atom interactions NBONDS: found 19257 intra-atom interactions NBONDS: found 19232 intra-atom interactions NBONDS: found 19174 intra-atom interactions NBONDS: found 19147 intra-atom interactions NBONDS: found 19111 intra-atom interactions NBONDS: found 19104 intra-atom interactions NBONDS: found 19104 intra-atom interactions NBONDS: found 19125 intra-atom interactions NBONDS: found 19166 intra-atom interactions NBONDS: found 19187 intra-atom interactions NBONDS: found 19177 intra-atom interactions NBONDS: found 19215 intra-atom interactions NBONDS: found 19202 intra-atom interactions NBONDS: found 19215 intra-atom interactions NBONDS: found 19217 intra-atom interactions NBONDS: found 19236 intra-atom interactions NBONDS: found 19261 intra-atom interactions NBONDS: found 19271 intra-atom interactions NBONDS: found 19273 intra-atom interactions NBONDS: found 19264 intra-atom interactions NBONDS: found 19250 intra-atom interactions NBONDS: found 19239 intra-atom interactions NBONDS: found 19211 intra-atom interactions NBONDS: found 19213 intra-atom interactions NBONDS: found 19210 intra-atom interactions NBONDS: found 19230 intra-atom interactions NBONDS: found 19274 intra-atom interactions NBONDS: found 19254 intra-atom interactions NBONDS: found 19264 intra-atom interactions NBONDS: found 19265 intra-atom interactions NBONDS: found 19254 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=32604.395 E(kin)=8488.624 temperature=4206.470 | | Etotal =24115.771 grad(E)=139.348 E(BOND)=3886.299 E(ANGL)=6427.369 | | E(DIHE)=0.000 E(IMPR)=1951.168 E(VDW )=216.436 E(CDIH)=1761.127 | | E(NOE )=9661.018 E(PLAN)=212.354 | ------------------------------------------------------------------------------- NBONDS: found 19253 intra-atom interactions NBONDS: found 19274 intra-atom interactions NBONDS: found 19291 intra-atom interactions NBONDS: found 19319 intra-atom interactions NBONDS: found 19340 intra-atom interactions NBONDS: found 19389 intra-atom interactions NBONDS: found 19347 intra-atom interactions NBONDS: found 19337 intra-atom interactions NBONDS: found 19329 intra-atom interactions NBONDS: found 19306 intra-atom interactions NBONDS: found 19302 intra-atom interactions NBONDS: found 19337 intra-atom interactions NBONDS: found 19317 intra-atom interactions NBONDS: found 19275 intra-atom interactions NBONDS: found 19244 intra-atom interactions NBONDS: found 19252 intra-atom interactions NBONDS: found 19233 intra-atom interactions NBONDS: found 19219 intra-atom interactions NBONDS: found 19197 intra-atom interactions NBONDS: found 19169 intra-atom interactions NBONDS: found 19154 intra-atom interactions NBONDS: found 19149 intra-atom interactions NBONDS: found 19139 intra-atom interactions NBONDS: found 19152 intra-atom interactions NBONDS: found 19177 intra-atom interactions NBONDS: found 19174 intra-atom interactions NBONDS: found 19165 intra-atom interactions NBONDS: found 19161 intra-atom interactions NBONDS: found 19173 intra-atom interactions NBONDS: found 19189 intra-atom interactions NBONDS: found 19185 intra-atom interactions NBONDS: found 19172 intra-atom interactions NBONDS: found 19160 intra-atom interactions NBONDS: found 19158 intra-atom interactions NBONDS: found 19130 intra-atom interactions NBONDS: found 19101 intra-atom interactions NBONDS: found 19100 intra-atom interactions NBONDS: found 19116 intra-atom interactions NBONDS: found 19117 intra-atom interactions NBONDS: found 19129 intra-atom interactions NBONDS: found 19141 intra-atom interactions NBONDS: found 19128 intra-atom interactions NBONDS: found 19169 intra-atom interactions NBONDS: found 19197 intra-atom interactions NBONDS: found 19191 intra-atom interactions NBONDS: found 19202 intra-atom interactions NBONDS: found 19199 intra-atom interactions NBONDS: found 19196 intra-atom interactions NBONDS: found 19191 intra-atom interactions NBONDS: found 19195 intra-atom interactions NBONDS: found 19174 intra-atom interactions NBONDS: found 19159 intra-atom interactions NBONDS: found 19165 intra-atom interactions NBONDS: found 19159 intra-atom interactions NBONDS: found 19154 intra-atom interactions NBONDS: found 19129 intra-atom interactions NBONDS: found 19134 intra-atom interactions NBONDS: found 19144 intra-atom interactions NBONDS: found 19159 intra-atom interactions NBONDS: found 19164 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=65127.883 E(kin)=23868.157 temperature=11827.674 | | Etotal =41259.725 grad(E)=286.563 E(BOND)=15562.530 E(ANGL)=9177.073 | | E(DIHE)=0.000 E(IMPR)=4004.943 E(VDW )=214.500 E(CDIH)=1680.446 | | E(NOE )=10255.047 E(PLAN)=365.187 | ------------------------------------------------------------------------------- NBONDS: found 19167 intra-atom interactions NBONDS: found 19174 intra-atom interactions NBONDS: found 19185 intra-atom interactions NBONDS: found 19181 intra-atom interactions NBONDS: found 19144 intra-atom interactions NBONDS: found 19132 intra-atom interactions NBONDS: found 19119 intra-atom interactions NBONDS: found 19140 intra-atom interactions NBONDS: found 19163 intra-atom interactions NBONDS: found 19169 intra-atom interactions NBONDS: found 19173 intra-atom interactions NBONDS: found 19134 intra-atom interactions NBONDS: found 19128 intra-atom interactions NBONDS: found 19121 intra-atom interactions NBONDS: found 19103 intra-atom interactions NBONDS: found 19107 intra-atom interactions NBONDS: found 19122 intra-atom interactions NBONDS: found 19130 intra-atom interactions NBONDS: found 19157 intra-atom interactions NBONDS: found 19187 intra-atom interactions NBONDS: found 19203 intra-atom interactions NBONDS: found 19218 intra-atom interactions NBONDS: found 19215 intra-atom interactions NBONDS: found 19189 intra-atom interactions NBONDS: found 19196 intra-atom interactions NBONDS: found 19223 intra-atom interactions NBONDS: found 19222 intra-atom interactions NBONDS: found 19232 intra-atom interactions NBONDS: found 19221 intra-atom interactions NBONDS: found 19242 intra-atom interactions NBONDS: found 19233 intra-atom interactions NBONDS: found 19201 intra-atom interactions NBONDS: found 19185 intra-atom interactions NBONDS: found 19218 intra-atom interactions NBONDS: found 19205 intra-atom interactions NBONDS: found 19213 intra-atom interactions NBONDS: found 19214 intra-atom interactions NBONDS: found 19209 intra-atom interactions NBONDS: found 19229 intra-atom interactions NBONDS: found 19223 intra-atom interactions NBONDS: found 19245 intra-atom interactions NBONDS: found 19255 intra-atom interactions NBONDS: found 19252 intra-atom interactions NBONDS: found 19258 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=38014.189 E(kin)=11283.214 temperature=5591.306 | | Etotal =26730.976 grad(E)=171.765 E(BOND)=4448.804 E(ANGL)=7229.064 | | E(DIHE)=0.000 E(IMPR)=3065.391 E(VDW )=217.185 E(CDIH)=1712.112 | | E(NOE )=9855.936 E(PLAN)=202.484 | ------------------------------------------------------------------------------- NBONDS: found 19280 intra-atom interactions NBONDS: found 19285 intra-atom interactions NBONDS: found 19289 intra-atom interactions NBONDS: found 19306 intra-atom interactions NBONDS: found 19308 intra-atom interactions NBONDS: found 19278 intra-atom interactions NBONDS: found 19299 intra-atom interactions NBONDS: found 19341 intra-atom interactions NBONDS: found 19355 intra-atom interactions NBONDS: found 19395 intra-atom interactions NBONDS: found 19406 intra-atom interactions NBONDS: found 19442 intra-atom interactions NBONDS: found 19467 intra-atom interactions NBONDS: found 19454 intra-atom interactions NBONDS: found 19453 intra-atom interactions NBONDS: found 19466 intra-atom interactions NBONDS: found 19395 intra-atom interactions NBONDS: found 19351 intra-atom interactions NBONDS: found 19314 intra-atom interactions NBONDS: found 19245 intra-atom interactions NBONDS: found 19224 intra-atom interactions NBONDS: found 19213 intra-atom interactions NBONDS: found 19236 intra-atom interactions NBONDS: found 19223 intra-atom interactions NBONDS: found 19227 intra-atom interactions NBONDS: found 19210 intra-atom interactions NBONDS: found 19225 intra-atom interactions NBONDS: found 19182 intra-atom interactions NBONDS: found 19179 intra-atom interactions NBONDS: found 19149 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=32903.946 E(kin)=8680.483 temperature=4301.544 | | Etotal =24223.463 grad(E)=218.064 E(BOND)=4080.783 E(ANGL)=5770.648 | | E(DIHE)=0.000 E(IMPR)=2675.605 E(VDW )=215.308 E(CDIH)=1701.886 | | E(NOE )=9508.847 E(PLAN)=270.386 | ------------------------------------------------------------------------------- NBONDS: found 19127 intra-atom interactions NBONDS: found 19102 intra-atom interactions NBONDS: found 19091 intra-atom interactions NBONDS: found 19088 intra-atom interactions NBONDS: found 19107 intra-atom interactions NBONDS: found 19137 intra-atom interactions NBONDS: found 19120 intra-atom interactions NBONDS: found 19115 intra-atom interactions NBONDS: found 19125 intra-atom interactions NBONDS: found 19103 intra-atom interactions NBONDS: found 19084 intra-atom interactions NBONDS: found 19048 intra-atom interactions NBONDS: found 18991 intra-atom interactions NBONDS: found 18953 intra-atom interactions NBONDS: found 18947 intra-atom interactions NBONDS: found 18961 intra-atom interactions NBONDS: found 18933 intra-atom interactions NBONDS: found 18917 intra-atom interactions NBONDS: found 18911 intra-atom interactions NBONDS: found 18888 intra-atom interactions NBONDS: found 18886 intra-atom interactions NBONDS: found 18892 intra-atom interactions NBONDS: found 18868 intra-atom interactions NBONDS: found 18885 intra-atom interactions NBONDS: found 18887 intra-atom interactions NBONDS: found 18913 intra-atom interactions NBONDS: found 18922 intra-atom interactions NBONDS: found 18938 intra-atom interactions NBONDS: found 18928 intra-atom interactions NBONDS: found 18985 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=31091.813 E(kin)=6635.889 temperature=3288.362 | | Etotal =24455.924 grad(E)=176.927 E(BOND)=3474.195 E(ANGL)=6698.345 | | E(DIHE)=0.000 E(IMPR)=2662.248 E(VDW )=209.374 E(CDIH)=1785.736 | | E(NOE )=9363.218 E(PLAN)=262.807 | ------------------------------------------------------------------------------- NBONDS: found 19048 intra-atom interactions NBONDS: found 19083 intra-atom interactions NBONDS: found 19103 intra-atom interactions NBONDS: found 19094 intra-atom interactions NBONDS: found 19085 intra-atom interactions NBONDS: found 19134 intra-atom interactions NBONDS: found 19135 intra-atom interactions NBONDS: found 19153 intra-atom interactions NBONDS: found 19148 intra-atom interactions NBONDS: found 19175 intra-atom interactions NBONDS: found 19162 intra-atom interactions NBONDS: found 19117 intra-atom interactions NBONDS: found 19090 intra-atom interactions NBONDS: found 19069 intra-atom interactions NBONDS: found 19052 intra-atom interactions NBONDS: found 18991 intra-atom interactions NBONDS: found 18965 intra-atom interactions NBONDS: found 18953 intra-atom interactions NBONDS: found 18987 intra-atom interactions NBONDS: found 19003 intra-atom interactions NBONDS: found 18993 intra-atom interactions NBONDS: found 19011 intra-atom interactions NBONDS: found 18994 intra-atom interactions NBONDS: found 19005 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=29066.125 E(kin)=6467.052 temperature=3204.696 | | Etotal =22599.072 grad(E)=141.659 E(BOND)=3248.378 E(ANGL)=6221.315 | | E(DIHE)=0.000 E(IMPR)=1716.371 E(VDW )=209.437 E(CDIH)=1719.105 | | E(NOE )=9229.727 E(PLAN)=254.739 | ------------------------------------------------------------------------------- NBONDS: found 19016 intra-atom interactions NBONDS: found 19057 intra-atom interactions NBONDS: found 19055 intra-atom interactions NBONDS: found 19108 intra-atom interactions NBONDS: found 19116 intra-atom interactions NBONDS: found 19123 intra-atom interactions NBONDS: found 19087 intra-atom interactions NBONDS: found 19104 intra-atom interactions NBONDS: found 19083 intra-atom interactions NBONDS: found 19057 intra-atom interactions NBONDS: found 19071 intra-atom interactions NBONDS: found 19113 intra-atom interactions NBONDS: found 19092 intra-atom interactions NBONDS: found 19112 intra-atom interactions NBONDS: found 19082 intra-atom interactions NBONDS: found 19114 intra-atom interactions NBONDS: found 19111 intra-atom interactions NBONDS: found 19112 intra-atom interactions NBONDS: found 19095 intra-atom interactions NBONDS: found 19083 intra-atom interactions NBONDS: found 19097 intra-atom interactions NBONDS: found 19108 intra-atom interactions NBONDS: found 19117 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=31493.291 E(kin)=7479.414 temperature=3706.363 | | Etotal =24013.877 grad(E)=154.204 E(BOND)=4131.652 E(ANGL)=6460.070 | | E(DIHE)=0.000 E(IMPR)=1842.523 E(VDW )=210.570 E(CDIH)=1773.603 | | E(NOE )=9360.258 E(PLAN)=235.202 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 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 -0.00002 0.00002 velocity [A/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 19117 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=50144.657 E(kin)=7479.414 temperature=3706.363 | | Etotal =42665.243 grad(E)=379.510 E(BOND)=10329.129 E(ANGL)=16150.174 | | E(DIHE)=0.000 E(IMPR)=4606.307 E(VDW )=210.570 E(CDIH)=1773.603 | | E(NOE )=9360.258 E(PLAN)=235.202 | ------------------------------------------------------------------------------- NBONDS: found 19110 intra-atom interactions NBONDS: found 19102 intra-atom interactions NBONDS: found 19094 intra-atom interactions NBONDS: found 19074 intra-atom interactions NBONDS: found 19098 intra-atom interactions NBONDS: found 19068 intra-atom interactions NBONDS: found 19092 intra-atom interactions NBONDS: found 19087 intra-atom interactions NBONDS: found 19084 intra-atom interactions NBONDS: found 19084 intra-atom interactions NBONDS: found 19111 intra-atom interactions NBONDS: found 19153 intra-atom interactions NBONDS: found 19172 intra-atom interactions NBONDS: found 19165 intra-atom interactions NBONDS: found 19221 intra-atom interactions NBONDS: found 19227 intra-atom interactions NBONDS: found 19256 intra-atom interactions NBONDS: found 19276 intra-atom interactions NBONDS: found 19324 intra-atom interactions NBONDS: found 19323 intra-atom interactions NBONDS: found 19306 intra-atom interactions NBONDS: found 19280 intra-atom interactions NBONDS: found 19295 intra-atom interactions NBONDS: found 19300 intra-atom interactions NBONDS: found 19309 intra-atom interactions NBONDS: found 19319 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=37913.825 E(kin)=7172.699 temperature=3554.374 | | Etotal =30741.126 grad(E)=235.138 E(BOND)=3637.898 E(ANGL)=8876.041 | | E(DIHE)=0.000 E(IMPR)=2853.541 E(VDW )=213.652 E(CDIH)=1937.637 | | E(NOE )=12974.857 E(PLAN)=247.500 | ------------------------------------------------------------------------------- NBONDS: found 19343 intra-atom interactions NBONDS: found 19342 intra-atom interactions NBONDS: found 19286 intra-atom interactions NBONDS: found 19304 intra-atom interactions NBONDS: found 19335 intra-atom interactions NBONDS: found 19352 intra-atom interactions NBONDS: found 19388 intra-atom interactions NBONDS: found 19408 intra-atom interactions NBONDS: found 19416 intra-atom interactions NBONDS: found 19459 intra-atom interactions NBONDS: found 19456 intra-atom interactions NBONDS: found 19446 intra-atom interactions NBONDS: found 19449 intra-atom interactions NBONDS: found 19456 intra-atom interactions NBONDS: found 19444 intra-atom interactions NBONDS: found 19451 intra-atom interactions NBONDS: found 19465 intra-atom interactions NBONDS: found 19455 intra-atom interactions NBONDS: found 19442 intra-atom interactions NBONDS: found 19487 intra-atom interactions NBONDS: found 19477 intra-atom interactions NBONDS: found 19484 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=35993.566 E(kin)=5772.507 temperature=2860.520 | | Etotal =30221.058 grad(E)=199.260 E(BOND)=3405.775 E(ANGL)=7956.020 | | E(DIHE)=0.000 E(IMPR)=2403.893 E(VDW )=217.050 E(CDIH)=1808.763 | | E(NOE )=14051.458 E(PLAN)=378.101 | ------------------------------------------------------------------------------- NBONDS: found 19538 intra-atom interactions NBONDS: found 19554 intra-atom interactions NBONDS: found 19595 intra-atom interactions NBONDS: found 19603 intra-atom interactions NBONDS: found 19588 intra-atom interactions NBONDS: found 19549 intra-atom interactions NBONDS: found 19574 intra-atom interactions NBONDS: found 19582 intra-atom interactions NBONDS: found 19607 intra-atom interactions NBONDS: found 19619 intra-atom interactions NBONDS: found 19616 intra-atom interactions NBONDS: found 19620 intra-atom interactions NBONDS: found 19609 intra-atom interactions NBONDS: found 19643 intra-atom interactions NBONDS: found 19620 intra-atom interactions NBONDS: found 19611 intra-atom interactions NBONDS: found 19540 intra-atom interactions NBONDS: found 19534 intra-atom interactions NBONDS: found 19561 intra-atom interactions NBONDS: found 19533 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=35835.340 E(kin)=6733.808 temperature=3336.885 | | Etotal =29101.532 grad(E)=196.368 E(BOND)=2835.378 E(ANGL)=8184.594 | | E(DIHE)=0.000 E(IMPR)=1830.892 E(VDW )=216.982 E(CDIH)=1696.893 | | E(NOE )=14026.049 E(PLAN)=310.743 | ------------------------------------------------------------------------------- NBONDS: found 19512 intra-atom interactions NBONDS: found 19568 intra-atom interactions NBONDS: found 19584 intra-atom interactions NBONDS: found 19587 intra-atom interactions NBONDS: found 19586 intra-atom interactions NBONDS: found 19633 intra-atom interactions NBONDS: found 19637 intra-atom interactions NBONDS: found 19687 intra-atom interactions NBONDS: found 19730 intra-atom interactions NBONDS: found 19750 intra-atom interactions NBONDS: found 19731 intra-atom interactions NBONDS: found 19773 intra-atom interactions NBONDS: found 19776 intra-atom interactions NBONDS: found 19776 intra-atom interactions NBONDS: found 19822 intra-atom interactions NBONDS: found 19822 intra-atom interactions NBONDS: found 19785 intra-atom interactions NBONDS: found 19783 intra-atom interactions NBONDS: found 19744 intra-atom interactions NBONDS: found 19752 intra-atom interactions NBONDS: found 19787 intra-atom interactions NBONDS: found 19819 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=36407.457 E(kin)=6887.927 temperature=3413.257 | | Etotal =29519.530 grad(E)=214.721 E(BOND)=2800.160 E(ANGL)=8436.314 | | E(DIHE)=0.000 E(IMPR)=2476.717 E(VDW )=223.856 E(CDIH)=1708.848 | | E(NOE )=13576.535 E(PLAN)=297.101 | ------------------------------------------------------------------------------- NBONDS: found 19810 intra-atom interactions NBONDS: found 19779 intra-atom interactions NBONDS: found 19771 intra-atom interactions NBONDS: found 19753 intra-atom interactions NBONDS: found 19719 intra-atom interactions NBONDS: found 19701 intra-atom interactions NBONDS: found 19708 intra-atom interactions NBONDS: found 19737 intra-atom interactions NBONDS: found 19742 intra-atom interactions NBONDS: found 19762 intra-atom interactions NBONDS: found 19728 intra-atom interactions NBONDS: found 19716 intra-atom interactions NBONDS: found 19715 intra-atom interactions NBONDS: found 19752 intra-atom interactions NBONDS: found 19768 intra-atom interactions NBONDS: found 19763 intra-atom interactions NBONDS: found 19806 intra-atom interactions NBONDS: found 19855 intra-atom interactions NBONDS: found 19897 intra-atom interactions NBONDS: found 19940 intra-atom interactions NBONDS: found 19964 intra-atom interactions NBONDS: found 20006 intra-atom interactions NBONDS: found 20098 intra-atom interactions NBONDS: found 20104 intra-atom interactions NBONDS: found 20094 intra-atom interactions NBONDS: found 20090 intra-atom interactions NBONDS: found 20080 intra-atom interactions NBONDS: found 20091 intra-atom interactions NBONDS: found 20096 intra-atom interactions NBONDS: found 20084 intra-atom interactions NBONDS: found 20060 intra-atom interactions NBONDS: found 20052 intra-atom interactions NBONDS: found 20042 intra-atom interactions NBONDS: found 20054 intra-atom interactions NBONDS: found 20045 intra-atom interactions NBONDS: found 20039 intra-atom interactions NBONDS: found 20029 intra-atom interactions NBONDS: found 20008 intra-atom interactions NBONDS: found 19990 intra-atom interactions NBONDS: found 19946 intra-atom interactions NBONDS: found 19971 intra-atom interactions NBONDS: found 19976 intra-atom interactions NBONDS: found 19982 intra-atom interactions NBONDS: found 19967 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=45633.060 E(kin)=11047.579 temperature=5474.539 | | Etotal =34585.481 grad(E)=301.731 E(BOND)=4537.402 E(ANGL)=9163.928 | | E(DIHE)=0.000 E(IMPR)=4154.011 E(VDW )=227.304 E(CDIH)=1647.983 | | E(NOE )=14581.026 E(PLAN)=273.827 | ------------------------------------------------------------------------------- NBONDS: found 19975 intra-atom interactions NBONDS: found 19969 intra-atom interactions NBONDS: found 19958 intra-atom interactions NBONDS: found 20000 intra-atom interactions NBONDS: found 19984 intra-atom interactions NBONDS: found 19971 intra-atom interactions NBONDS: found 20002 intra-atom interactions NBONDS: found 19975 intra-atom interactions NBONDS: found 19915 intra-atom interactions NBONDS: found 19897 intra-atom interactions NBONDS: found 19843 intra-atom interactions NBONDS: found 19794 intra-atom interactions NBONDS: found 19749 intra-atom interactions NBONDS: found 19755 intra-atom interactions NBONDS: found 19784 intra-atom interactions NBONDS: found 19777 intra-atom interactions NBONDS: found 19812 intra-atom interactions NBONDS: found 19805 intra-atom interactions NBONDS: found 19803 intra-atom interactions NBONDS: found 19786 intra-atom interactions NBONDS: found 19759 intra-atom interactions NBONDS: found 19749 intra-atom interactions NBONDS: found 19795 intra-atom interactions NBONDS: found 19806 intra-atom interactions NBONDS: found 19843 intra-atom interactions NBONDS: found 19858 intra-atom interactions NBONDS: found 19861 intra-atom interactions NBONDS: found 19866 intra-atom interactions NBONDS: found 19819 intra-atom interactions NBONDS: found 19802 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=37037.766 E(kin)=7082.983 temperature=3509.916 | | Etotal =29954.783 grad(E)=225.188 E(BOND)=3148.394 E(ANGL)=7944.426 | | E(DIHE)=0.000 E(IMPR)=2478.304 E(VDW )=222.418 E(CDIH)=1671.222 | | E(NOE )=14193.505 E(PLAN)=296.514 | ------------------------------------------------------------------------------- NBONDS: found 19777 intra-atom interactions NBONDS: found 19755 intra-atom interactions NBONDS: found 19775 intra-atom interactions NBONDS: found 19772 intra-atom interactions NBONDS: found 19749 intra-atom interactions NBONDS: found 19704 intra-atom interactions NBONDS: found 19669 intra-atom interactions NBONDS: found 19642 intra-atom interactions NBONDS: found 19679 intra-atom interactions NBONDS: found 19649 intra-atom interactions NBONDS: found 19625 intra-atom interactions NBONDS: found 19594 intra-atom interactions NBONDS: found 19613 intra-atom interactions NBONDS: found 19601 intra-atom interactions NBONDS: found 19612 intra-atom interactions NBONDS: found 19641 intra-atom interactions NBONDS: found 19662 intra-atom interactions NBONDS: found 19677 intra-atom interactions NBONDS: found 19641 intra-atom interactions NBONDS: found 19684 intra-atom interactions NBONDS: found 19699 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=35710.047 E(kin)=6309.327 temperature=3126.536 | | Etotal =29400.720 grad(E)=216.837 E(BOND)=3178.871 E(ANGL)=7824.639 | | E(DIHE)=0.000 E(IMPR)=2057.107 E(VDW )=220.587 E(CDIH)=1716.897 | | E(NOE )=14057.291 E(PLAN)=345.329 | ------------------------------------------------------------------------------- NBONDS: found 19696 intra-atom interactions NBONDS: found 19720 intra-atom interactions NBONDS: found 19707 intra-atom interactions NBONDS: found 19704 intra-atom interactions NBONDS: found 19694 intra-atom interactions NBONDS: found 19693 intra-atom interactions NBONDS: found 19674 intra-atom interactions NBONDS: found 19671 intra-atom interactions NBONDS: found 19674 intra-atom interactions NBONDS: found 19659 intra-atom interactions NBONDS: found 19672 intra-atom interactions NBONDS: found 19686 intra-atom interactions NBONDS: found 19652 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 -0.00002 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> if ($image=1) then NEXTCD: condition evaluated as true X-PLOR> vector do (store7=x) (all) ! Store first image in stores. SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store8=y) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store9=z) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store4=vx) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store5=vy) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store6=vz) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> end if X-PLOR> X-PLOR>end loop imag X-PLOR>for $image in (1 -1) loop imag FOR LOOP: symbol IMAGE set to -1.00000 (real) X-PLOR> X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates COOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" COOR>REMARK DATE:16-Aug-96 18:54:12 created by user: COOR>ATOM 1 P GUA 1 12.685 5.324 7.110 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 11.541 3.253 9.117 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 = 2.8600 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6796 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1096 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9108 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0632 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9334 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0128 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9051 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2281 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1784 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.5626 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.3629 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2078 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.3923 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4395 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8918 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.6524 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8694 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5351 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9447 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5844 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 15650 intra-atom interactions NBONDS: found 15711 intra-atom interactions NBONDS: found 15826 intra-atom interactions NBONDS: found 15916 intra-atom interactions NBONDS: found 15989 intra-atom interactions NBONDS: found 16113 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =121331.954 grad(E)=267.608 E(BOND)=11264.096 E(VDW )=13580.156 | | E(CDIH)=4127.253 E(NOE )=91700.264 E(PLAN)=660.185 | ------------------------------------------------------------------------------- NBONDS: found 16144 intra-atom interactions NBONDS: found 16135 intra-atom interactions NBONDS: found 16055 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =64289.574 grad(E)=200.081 E(BOND)=5357.559 E(VDW )=8835.164 | | E(CDIH)=3046.074 E(NOE )=46588.644 E(PLAN)=462.133 | ------------------------------------------------------------------------------- NBONDS: found 16017 intra-atom interactions NBONDS: found 15941 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =43619.469 grad(E)=102.622 E(BOND)=1903.509 E(VDW )=6257.397 | | E(CDIH)=2311.651 E(NOE )=32791.328 E(PLAN)=355.585 | ------------------------------------------------------------------------------- NBONDS: found 15873 intra-atom interactions NBONDS: found 15725 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =33188.794 grad(E)=104.983 E(BOND)=1698.160 E(VDW )=4439.646 | | E(CDIH)=1626.692 E(NOE )=25117.595 E(PLAN)=306.701 | ------------------------------------------------------------------------------- NBONDS: found 15557 intra-atom interactions NBONDS: found 15431 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =26715.245 grad(E)=101.128 E(BOND)=1440.517 E(VDW )=3623.375 | | E(CDIH)=1453.242 E(NOE )=19933.817 E(PLAN)=264.293 | ------------------------------------------------------------------------------- NBONDS: found 15365 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =22348.631 grad(E)=61.566 E(BOND)=948.206 E(VDW )=2989.941 | | E(CDIH)=1324.911 E(NOE )=16815.960 E(PLAN)=269.614 | ------------------------------------------------------------------------------- NBONDS: found 15223 intra-atom interactions NBONDS: found 15154 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =18808.503 grad(E)=57.010 E(BOND)=710.357 E(VDW )=2318.391 | | E(CDIH)=1359.048 E(NOE )=14166.258 E(PLAN)=254.450 | ------------------------------------------------------------------------------- NBONDS: found 15021 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0002 ----------------------- | Etotal =16555.116 grad(E)=44.649 E(BOND)=650.398 E(VDW )=2075.212 | | E(CDIH)=1218.025 E(NOE )=12330.621 E(PLAN)=280.860 | ------------------------------------------------------------------------------- NBONDS: found 14923 intra-atom interactions NBONDS: found 14621 intra-atom interactions NBONDS: found 14894 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =15383.517 grad(E)=41.346 E(BOND)=538.019 E(VDW )=1893.586 | | E(CDIH)=1203.429 E(NOE )=11451.770 E(PLAN)=296.713 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =13994.059 grad(E)=30.639 E(BOND)=394.806 E(VDW )=1525.899 | | E(CDIH)=1049.513 E(NOE )=10739.856 E(PLAN)=283.984 | ------------------------------------------------------------------------------- NBONDS: found 14745 intra-atom interactions NBONDS: found 14544 intra-atom interactions NBONDS: found 14728 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =13131.803 grad(E)=28.973 E(BOND)=354.732 E(VDW )=1200.867 | | E(CDIH)=1016.764 E(NOE )=10293.567 E(PLAN)=265.874 | ------------------------------------------------------------------------------- NBONDS: found 14500 intra-atom interactions NBONDS: found 14657 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =12609.504 grad(E)=36.894 E(BOND)=353.319 E(VDW )=995.159 | | E(CDIH)=1041.161 E(NOE )=9973.552 E(PLAN)=246.313 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =12303.338 grad(E)=26.259 E(BOND)=341.583 E(VDW )=940.172 | | E(CDIH)=946.483 E(NOE )=9839.197 E(PLAN)=235.903 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =12298.103 grad(E)=25.610 E(BOND)=339.728 E(VDW )=939.368 | | E(CDIH)=945.853 E(NOE )=9837.365 E(PLAN)=235.789 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =12467.694 grad(E)=46.489 E(BOND)=339.725 E(VDW )=939.366 | | E(CDIH)=1115.451 E(NOE )=9837.363 E(PLAN)=235.789 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =12298.095 grad(E)=25.609 E(BOND)=339.725 E(VDW )=939.366 | | E(CDIH)=945.852 E(NOE )=9837.363 E(PLAN)=235.789 | ------------------------------------------------------------------------------- %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 14611 intra-atom interactions NBONDS: found 14565 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =97011.225 grad(E)=325.449 E(BOND)=13314.414 E(ANGL)=63946.490 | | E(VDW )=2697.610 E(CDIH)=2109.410 E(NOE )=14533.341 E(PLAN)=409.961 | ------------------------------------------------------------------------------- NBONDS: found 14487 intra-atom interactions NBONDS: found 14435 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =61682.051 grad(E)=183.082 E(BOND)=4667.658 E(ANGL)=31824.640 | | E(VDW )=3045.428 E(CDIH)=2705.043 E(NOE )=19044.711 E(PLAN)=394.570 | ------------------------------------------------------------------------------- NBONDS: found 14380 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =49907.115 grad(E)=104.722 E(BOND)=2899.996 E(ANGL)=20791.014 | | E(VDW )=2924.481 E(CDIH)=2896.630 E(NOE )=20023.912 E(PLAN)=371.083 | ------------------------------------------------------------------------------- NBONDS: found 14301 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =44547.034 grad(E)=111.728 E(BOND)=2336.338 E(ANGL)=15930.523 | | E(VDW )=2698.993 E(CDIH)=3091.335 E(NOE )=20168.046 E(PLAN)=321.800 | ------------------------------------------------------------------------------- NBONDS: found 14213 intra-atom interactions NBONDS: found 14089 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =40916.727 grad(E)=77.195 E(BOND)=1998.556 E(ANGL)=13264.437 | | E(VDW )=2379.589 E(CDIH)=3129.367 E(NOE )=19847.167 E(PLAN)=297.611 | ------------------------------------------------------------------------------- NBONDS: found 13955 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =38491.191 grad(E)=47.753 E(BOND)=1654.398 E(ANGL)=11791.496 | | E(VDW )=2103.782 E(CDIH)=3147.740 E(NOE )=19491.149 E(PLAN)=302.625 | ------------------------------------------------------------------------------- NBONDS: found 13896 intra-atom interactions NBONDS: found 13852 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =36232.370 grad(E)=50.210 E(BOND)=1602.601 E(ANGL)=11090.006 | | E(VDW )=2012.515 E(CDIH)=3079.492 E(NOE )=18148.351 E(PLAN)=299.405 | ------------------------------------------------------------------------------- NBONDS: found 13746 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =34812.509 grad(E)=48.745 E(BOND)=1526.119 E(ANGL)=10728.849 | | E(VDW )=1869.449 E(CDIH)=2963.431 E(NOE )=17431.176 E(PLAN)=293.485 | ------------------------------------------------------------------------------- NBONDS: found 13666 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =33697.055 grad(E)=40.252 E(BOND)=1432.173 E(ANGL)=10258.410 | | E(VDW )=1753.706 E(CDIH)=2891.047 E(NOE )=17070.335 E(PLAN)=291.384 | ------------------------------------------------------------------------------- NBONDS: found 13514 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =32823.219 grad(E)=35.575 E(BOND)=1320.567 E(ANGL)=9745.875 | | E(VDW )=1709.025 E(CDIH)=2852.302 E(NOE )=16903.807 E(PLAN)=291.643 | ------------------------------------------------------------------------------- NBONDS: found 13347 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =31720.608 grad(E)=47.833 E(BOND)=1258.563 E(ANGL)=9171.116 | | E(VDW )=1558.785 E(CDIH)=2815.231 E(NOE )=16630.738 E(PLAN)=286.175 | ------------------------------------------------------------------------------- NBONDS: found 13256 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =30777.561 grad(E)=38.648 E(BOND)=1185.047 E(ANGL)=8877.640 | | E(VDW )=1542.376 E(CDIH)=2747.737 E(NOE )=16140.907 E(PLAN)=283.855 | ------------------------------------------------------------------------------- NBONDS: found 13050 intra-atom interactions NBONDS: found 12934 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =29692.211 grad(E)=47.863 E(BOND)=1107.227 E(ANGL)=8540.846 | | E(VDW )=1602.256 E(CDIH)=2699.668 E(NOE )=15458.861 E(PLAN)=283.354 | ------------------------------------------------------------------------------- NBONDS: found 12775 intra-atom interactions NBONDS: found 12697 intra-atom interactions --------------- cyc