X-PLOR: V3.840 user: on: Alpha/OSF at: 18-Aug-96 00:38:16 Author: Axel T. Brunger Copyright: 1988-96 (Yale University), 1987 (Harvard University) X-PLOR>! refine.inp -- Clean up the output of dgsa.inp using simulated annealing, X-PLOR>! including Van der Waals and electrostatic forces X-PLOR>! Dave Schweisguth , 21 Jul 1996 X-PLOR>! Derived from nmr/refine_gentle.inp X-PLOR> X-PLOR>evaluate ($t=300) ! Temperature for constant-temperature MD EVALUATE: symbol $T set to 300.000 (real) X-PLOR>evaluate ($steps=40000) ! Number of steps of constant-temperature MD EVALUATE: symbol $STEPS set to 40000.0 (real) X-PLOR>evaluate ($timestep=0.0005) ! Time of each MD step EVALUATE: symbol $TIMESTEP set to 0.500000E-03 (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=60985.4040527344 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>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 PARRDR> nbonds NBDSET> ctonnb=9.5 NBDSET> ctofnb=10.5 NBDSET> cutnb=11.5 NBDSET> tolerance=0.5 NBDSET> rdie NBDSET> switch NBDSET> vswitch NBDSET> end PARRDR>end X-PLOR> X-PLOR>restraints dihedral scale=800 end X-PLOR> X-PLOR>coordinates @dgsa.pdb ! END in PDB file ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/dgsa.pdb opened. COOR>REMARK 5 FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dgsa.pdb" COOR>REMARK 5 DATE:17-Aug-96 18:37:30 created by user: COOR>ATOM 1 P GUA A 1 8.161 9.286 -4.532 1.00 0.00 A COOR>ATOM 2 O1P GUA A 1 9.335 10.181 -4.366 1.00 0.00 A X-PLOR> ! END in PDB file X-PLOR> X-PLOR>flags exclude * include bond angl dihe impr vdw elec noe cdih plan end X-PLOR> X-PLOR>! Intial minimization. X-PLOR> X-PLOR>minimize powell nstep=200 nprint=25 end POWELL: number of degrees of freedom= 2031 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= 5 MAKINB: mode 5 found 2090 exclusions and 1650 interactions(1-4) NBONDS: found 62352 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-257.551 grad(E)=2.753 E(BOND)=5.922 E(ANGL)=78.858 | | E(DIHE)=0.000 E(IMPR)=12.098 E(VDW )=-291.463 E(ELEC)=-82.830 | | E(CDIH)=0.241 E(NOE )=11.224 E(PLAN)=8.399 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-265.819 grad(E)=1.680 E(BOND)=5.671 E(ANGL)=79.290 | | E(DIHE)=0.000 E(IMPR)=10.658 E(VDW )=-295.302 E(ELEC)=-85.563 | | E(CDIH)=0.209 E(NOE )=9.425 E(PLAN)=9.793 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =-271.571 grad(E)=2.561 E(BOND)=4.670 E(ANGL)=77.609 | | E(DIHE)=0.000 E(IMPR)=11.470 E(VDW )=-295.455 E(ELEC)=-89.199 | | E(CDIH)=0.213 E(NOE )=9.098 E(PLAN)=10.023 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-277.390 grad(E)=1.759 E(BOND)=5.130 E(ANGL)=77.904 | | E(DIHE)=0.000 E(IMPR)=11.885 E(VDW )=-297.132 E(ELEC)=-95.965 | | E(CDIH)=0.274 E(NOE )=10.457 E(PLAN)=10.057 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =-281.904 grad(E)=1.877 E(BOND)=5.293 E(ANGL)=78.196 | | E(DIHE)=0.000 E(IMPR)=12.265 E(VDW )=-297.211 E(ELEC)=-101.603 | | E(CDIH)=0.394 E(NOE )=10.652 E(PLAN)=10.110 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-286.177 grad(E)=1.786 E(BOND)=5.619 E(ANGL)=78.386 | | E(DIHE)=0.000 E(IMPR)=12.048 E(VDW )=-296.750 E(ELEC)=-107.606 | | E(CDIH)=0.380 E(NOE )=11.309 E(PLAN)=10.438 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =-289.617 grad(E)=1.691 E(BOND)=5.553 E(ANGL)=77.718 | | E(DIHE)=0.000 E(IMPR)=12.004 E(VDW )=-295.294 E(ELEC)=-111.680 | | E(CDIH)=0.384 E(NOE )=11.270 E(PLAN)=10.428 | ------------------------------------------------------------------------------- NBONDS: found 62560 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-292.600 grad(E)=1.343 E(BOND)=5.415 E(ANGL)=77.729 | | E(DIHE)=0.000 E(IMPR)=12.108 E(VDW )=-295.112 E(ELEC)=-115.283 | | E(CDIH)=0.287 E(NOE )=11.807 E(PLAN)=10.450 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR>! Constant temperature SA X-PLOR> X-PLOR>vector do (fbeta=100) (all) ! Coupling to heat bath. SELRPN: 677 atoms have been selected out of 677 X-PLOR>dynamics verlet DYNAmics> iasvel=maxwell DYNAmics> firsttemperature=$t DYNAmics> tbath=$t DYNAmics> tcoup=true DYNAmics> nstep=$steps DYNAmics> timestep=$timestep DYNAmics> nprint=250 DYNAmics> iprfrq=2500 DYNAmics> trajectory=refine.tra DYNAmics> nsavc=200 ! Save trajectory to file. DYNAmics>end ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/refine.tra opened. DYNAMC: number of degrees of freedom= 2031 ASSVEL: velocities assigned at 300.0000 K, SEED= 0.138487161E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : -0.04252 -0.00482 0.00982 velocity [A/ps] : -0.19118 -0.15178 0.01935 ang. mom. [amu A/ps] : -9660.66833 28075.00610 -11737.51340 kin. ener. [Kcal/mol] : 0.48330 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.04252 -0.00482 0.00982 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 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=318.544 E(kin)=611.143 temperature=302.847 | | Etotal =-292.600 grad(E)=1.343 E(BOND)=5.415 E(ANGL)=77.729 | | E(DIHE)=0.000 E(IMPR)=12.108 E(VDW )=-295.112 E(ELEC)=-115.283 | | E(CDIH)=0.287 E(NOE )=11.807 E(PLAN)=10.450 | ------------------------------------------------------------------------------- NBONDS: found 62573 intra-atom interactions NBONDS: found 62580 intra-atom interactions NBONDS: found 62518 intra-atom interactions NBONDS: found 62528 intra-atom interactions NBONDS: found 62508 intra-atom interactions NBONDS: found 62500 intra-atom interactions NBONDS: found 62458 intra-atom interactions WRITEC: CORD sets starting from step 200 are written every 200 steps WRITEC: where 677 atoms are "free" %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 62525 intra-atom interactions NBONDS: found 62457 intra-atom interactions --------------- step= 250 at 0.12500 ps -------------------------------- | E(kin)+E(total)=888.803 E(kin)=606.299 temperature=300.447 | | Etotal =282.504 grad(E)=65.992 E(BOND)=189.367 E(ANGL)=348.271 | | E(DIHE)=0.000 E(IMPR)=85.363 E(VDW )=-281.640 E(ELEC)=-114.437 | | E(CDIH)=1.391 E(NOE )=40.812 E(PLAN)=13.377 | ------------------------------------------------------------------------------- NBONDS: found 62435 intra-atom interactions NBONDS: found 62453 intra-atom interactions NBONDS: found 62453 intra-atom interactions NBONDS: found 62466 intra-atom interactions NBONDS: found 62485 intra-atom interactions NBONDS: found 62559 intra-atom interactions NBONDS: found 62559 intra-atom interactions NBONDS: found 62509 intra-atom interactions NBONDS: found 62467 intra-atom interactions NBONDS: found 62467 intra-atom interactions NBONDS: found 62348 intra-atom interactions --------------- step= 500 at 0.25000 ps -------------------------------- | E(kin)+E(total)=877.850 E(kin)=589.293 temperature=292.019 | | Etotal =288.557 grad(E)=67.134 E(BOND)=192.555 E(ANGL)=345.589 | | E(DIHE)=0.000 E(IMPR)=88.843 E(VDW )=-278.632 E(ELEC)=-132.255 | | E(CDIH)=1.787 E(NOE )=52.626 E(PLAN)=18.044 | ------------------------------------------------------------------------------- NBONDS: found 62292 intra-atom interactions NBONDS: found 62231 intra-atom interactions NBONDS: found 62074 intra-atom interactions NBONDS: found 61908 intra-atom interactions NBONDS: found 61878 intra-atom interactions NBONDS: found 61799 intra-atom interactions NBONDS: found 61704 intra-atom interactions NBONDS: found 61636 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.46 A apart NBONDS: found 61570 intra-atom interactions NBONDS: found 61579 intra-atom interactions --------------- step= 750 at 0.37500 ps -------------------------------- | E(kin)+E(total)=885.799 E(kin)=614.864 temperature=304.691 | | Etotal =270.935 grad(E)=61.776 E(BOND)=202.796 E(ANGL)=331.315 | | E(DIHE)=0.000 E(IMPR)=84.483 E(VDW )=-284.988 E(ELEC)=-129.518 | | E(CDIH)=3.662 E(NOE )=46.654 E(PLAN)=16.532 | ------------------------------------------------------------------------------- NBONDS: found 61561 intra-atom interactions NBONDS: found 61555 intra-atom interactions NBONDS: found 61610 intra-atom interactions NBONDS: found 61595 intra-atom interactions NBONDS: found 61606 intra-atom interactions NBONDS: found 61589 intra-atom interactions NBONDS: found 61568 intra-atom interactions NBONDS: found 61548 intra-atom interactions NBONDS: found 61552 intra-atom interactions NBONDS: found 61554 intra-atom interactions NBONDS: found 61601 intra-atom interactions --------------- step= 1000 at 0.50000 ps -------------------------------- | E(kin)+E(total)=885.301 E(kin)=610.169 temperature=302.364 | | Etotal =275.133 grad(E)=63.750 E(BOND)=193.551 E(ANGL)=332.445 | | E(DIHE)=0.000 E(IMPR)=85.467 E(VDW )=-280.748 E(ELEC)=-116.698 | | E(CDIH)=1.224 E(NOE )=44.803 E(PLAN)=15.090 | ------------------------------------------------------------------------------- NBONDS: found 61586 intra-atom interactions NBONDS: found 61544 intra-atom interactions NBONDS: found 61563 intra-atom interactions NBONDS: found 61540 intra-atom interactions NBONDS: found 61532 intra-atom interactions NBONDS: found 61534 intra-atom interactions NBONDS: found 61567 intra-atom interactions NBONDS: found 61617 intra-atom interactions NBONDS: found 61574 intra-atom interactions NBONDS: found 61564 intra-atom interactions NBONDS: found 61604 intra-atom interactions NBONDS: found 61645 intra-atom interactions --------------- step= 1250 at 0.62500 ps -------------------------------- | E(kin)+E(total)=887.373 E(kin)=591.456 temperature=293.091 | | Etotal =295.917 grad(E)=65.401 E(BOND)=197.279 E(ANGL)=360.732 | | E(DIHE)=0.000 E(IMPR)=87.461 E(VDW )=-279.611 E(ELEC)=-133.088 | | E(CDIH)=2.336 E(NOE )=39.022 E(PLAN)=21.786 | ------------------------------------------------------------------------------- NBONDS: found 61654 intra-atom interactions NBONDS: found 61691 intra-atom interactions NBONDS: found 61703 intra-atom interactions NBONDS: found 61676 intra-atom interactions NBONDS: found 61662 intra-atom interactions NBONDS: found 61612 intra-atom interactions NBONDS: found 61544 intra-atom interactions NBONDS: found 61482 intra-atom interactions NBONDS: found 61480 intra-atom interactions NBONDS: found 61302 intra-atom interactions NBONDS: found 61296 intra-atom interactions --------------- step= 1500 at 0.75000 ps -------------------------------- | E(kin)+E(total)=857.591 E(kin)=607.792 temperature=301.187 | | Etotal =249.798 grad(E)=65.232 E(BOND)=193.492 E(ANGL)=338.045 | | E(DIHE)=0.000 E(IMPR)=84.876 E(VDW )=-289.992 E(ELEC)=-132.940 | | E(CDIH)=1.653 E(NOE )=40.068 E(PLAN)=14.597 | ------------------------------------------------------------------------------- NBONDS: found 61246 intra-atom interactions NBONDS: found 61229 intra-atom interactions NBONDS: found 61228 intra-atom interactions NBONDS: found 61231 intra-atom interactions NBONDS: found 61279 intra-atom interactions NBONDS: found 61260 intra-atom interactions NBONDS: found 61291 intra-atom interactions NBONDS: found 61286 intra-atom interactions NBONDS: found 61331 intra-atom interactions NBONDS: found 61367 intra-atom interactions NBONDS: found 61365 intra-atom interactions NBONDS: found 61408 intra-atom interactions NBONDS: found 61337 intra-atom interactions NBONDS: found 61346 intra-atom interactions --------------- step= 1750 at 0.87500 ps -------------------------------- | E(kin)+E(total)=873.485 E(kin)=621.691 temperature=308.074 | | Etotal =251.795 grad(E)=62.478 E(BOND)=192.657 E(ANGL)=330.965 | | E(DIHE)=0.000 E(IMPR)=74.681 E(VDW )=-286.626 E(ELEC)=-133.701 | | E(CDIH)=3.022 E(NOE )=53.117 E(PLAN)=17.680 | ------------------------------------------------------------------------------- NBONDS: found 61331 intra-atom interactions NBONDS: found 61281 intra-atom interactions NBONDS: found 61277 intra-atom interactions NBONDS: found 61277 intra-atom interactions NBONDS: found 61301 intra-atom interactions NBONDS: found 61289 intra-atom interactions NBONDS: found 61293 intra-atom interactions NBONDS: found 61267 intra-atom interactions NBONDS: found 61283 intra-atom interactions NBONDS: found 61311 intra-atom interactions NBONDS: found 61304 intra-atom interactions NBONDS: found 61248 intra-atom interactions --------------- step= 2000 at 1.00000 ps -------------------------------- | E(kin)+E(total)=871.992 E(kin)=609.119 temperature=301.844 | | Etotal =262.872 grad(E)=62.836 E(BOND)=191.909 E(ANGL)=335.713 | | E(DIHE)=0.000 E(IMPR)=94.524 E(VDW )=-284.358 E(ELEC)=-133.018 | | E(CDIH)=3.175 E(NOE )=38.976 E(PLAN)=15.953 | ------------------------------------------------------------------------------- NBONDS: found 61233 intra-atom interactions NBONDS: found 61250 intra-atom interactions NBONDS: found 61202 intra-atom interactions NBONDS: found 61184 intra-atom interactions NBONDS: found 61114 intra-atom interactions NBONDS: found 61080 intra-atom interactions NBONDS: found 61129 intra-atom interactions NBONDS: found 61114 intra-atom interactions NBONDS: found 61052 intra-atom interactions NBONDS: found 61055 intra-atom interactions NBONDS: found 61085 intra-atom interactions --------------- step= 2250 at 1.12500 ps -------------------------------- | E(kin)+E(total)=889.705 E(kin)=596.622 temperature=295.651 | | Etotal =293.083 grad(E)=65.574 E(BOND)=219.266 E(ANGL)=334.419 | | E(DIHE)=0.000 E(IMPR)=84.758 E(VDW )=-285.146 E(ELEC)=-126.614 | | E(CDIH)=2.120 E(NOE )=44.533 E(PLAN)=19.747 | ------------------------------------------------------------------------------- NBONDS: found 61148 intra-atom interactions NBONDS: found 61346 intra-atom interactions NBONDS: found 61411 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H2' " only 1.48 A apart NBONDS: found 61479 intra-atom interactions NBONDS: found 61475 intra-atom interactions NBONDS: found 61500 intra-atom interactions NBONDS: found 61558 intra-atom interactions NBONDS: found 61596 intra-atom interactions NBONDS: found 61608 intra-atom interactions NBONDS: found 61635 intra-atom interactions --------------- step= 2500 at 1.25000 ps -------------------------------- | E(kin)+E(total)=876.614 E(kin)=608.903 temperature=301.737 | | Etotal =267.712 grad(E)=64.566 E(BOND)=201.348 E(ANGL)=344.889 | | E(DIHE)=0.000 E(IMPR)=81.911 E(VDW )=-282.616 E(ELEC)=-140.333 | | E(CDIH)=1.776 E(NOE )=37.866 E(PLAN)=22.871 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=876.004 E(kin)=603.389 temperature=299.004 | | Etotal =272.615 grad(E)=64.393 E(BOND)=198.704 E(ANGL)=337.190 | | E(DIHE)=0.000 E(IMPR)=87.789 E(VDW )=-285.561 E(ELEC)=-128.452 | | E(CDIH)=2.038 E(NOE )=44.926 E(PLAN)=15.980 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=38.392 E(kin)=21.724 temperature=10.765 | | Etotal =26.922 grad(E)=1.902 E(BOND)=11.758 E(ANGL)=14.729 | | E(DIHE)=0.000 E(IMPR)=6.882 E(VDW )=4.538 E(ELEC)=7.847 | | E(CDIH)=1.308 E(NOE )=6.875 E(PLAN)=2.678 | ------------------------------------------------------------------------------- NBONDS: found 61634 intra-atom interactions NBONDS: found 61616 intra-atom interactions NBONDS: found 61594 intra-atom interactions NBONDS: found 61549 intra-atom interactions NBONDS: found 61487 intra-atom interactions NBONDS: found 61430 intra-atom interactions NBONDS: found 61445 intra-atom interactions NBONDS: found 61405 intra-atom interactions NBONDS: found 61364 intra-atom interactions --------------- step= 2750 at 1.37500 ps -------------------------------- | E(kin)+E(total)=871.186 E(kin)=604.312 temperature=299.462 | | Etotal =266.874 grad(E)=65.778 E(BOND)=205.121 E(ANGL)=340.681 | | E(DIHE)=0.000 E(IMPR)=89.688 E(VDW )=-276.568 E(ELEC)=-144.092 | | E(CDIH)=0.406 E(NOE )=35.646 E(PLAN)=15.992 | ------------------------------------------------------------------------------- NBONDS: found 61335 intra-atom interactions NBONDS: found 61205 intra-atom interactions NBONDS: found 61188 intra-atom interactions NBONDS: found 61171 intra-atom interactions NBONDS: found 61199 intra-atom interactions NBONDS: found 61203 intra-atom interactions NBONDS: found 61192 intra-atom interactions NBONDS: found 61254 intra-atom interactions --------------- step= 3000 at 1.50000 ps -------------------------------- | E(kin)+E(total)=886.214 E(kin)=584.270 temperature=289.530 | | Etotal =301.944 grad(E)=68.201 E(BOND)=200.109 E(ANGL)=359.537 | | E(DIHE)=0.000 E(IMPR)=92.145 E(VDW )=-278.182 E(ELEC)=-134.203 | | E(CDIH)=2.604 E(NOE )=44.233 E(PLAN)=15.702 | ------------------------------------------------------------------------------- NBONDS: found 61269 intra-atom interactions NBONDS: found 61287 intra-atom interactions NBONDS: found 61305 intra-atom interactions NBONDS: found 61372 intra-atom interactions NBONDS: found 61455 intra-atom interactions NBONDS: found 61496 intra-atom interactions NBONDS: found 61533 intra-atom interactions NBONDS: found 61591 intra-atom interactions --------------- step= 3250 at 1.62500 ps -------------------------------- | E(kin)+E(total)=890.126 E(kin)=605.274 temperature=299.939 | | Etotal =284.852 grad(E)=64.305 E(BOND)=204.728 E(ANGL)=358.984 | | E(DIHE)=0.000 E(IMPR)=82.780 E(VDW )=-285.874 E(ELEC)=-134.585 | | E(CDIH)=1.268 E(NOE )=43.413 E(PLAN)=14.139 | ------------------------------------------------------------------------------- NBONDS: found 61646 intra-atom interactions NBONDS: found 61657 intra-atom interactions NBONDS: found 61729 intra-atom interactions NBONDS: found 61739 intra-atom interactions NBONDS: found 61794 intra-atom interactions NBONDS: found 61805 intra-atom interactions NBONDS: found 61886 intra-atom interactions NBONDS: found 61889 intra-atom interactions NBONDS: found 61878 intra-atom interactions NBONDS: found 61853 intra-atom interactions --------------- step= 3500 at 1.75000 ps -------------------------------- | E(kin)+E(total)=907.180 E(kin)=601.685 temperature=298.160 | | Etotal =305.495 grad(E)=67.569 E(BOND)=211.340 E(ANGL)=360.714 | | E(DIHE)=0.000 E(IMPR)=96.128 E(VDW )=-285.779 E(ELEC)=-140.213 | | E(CDIH)=3.136 E(NOE )=42.024 E(PLAN)=18.144 | ------------------------------------------------------------------------------- NBONDS: found 61796 intra-atom interactions NBONDS: found 61758 intra-atom interactions NBONDS: found 61813 intra-atom interactions NBONDS: found 61793 intra-atom interactions NBONDS: found 61841 intra-atom interactions NBONDS: found 61831 intra-atom interactions NBONDS: found 61829 intra-atom interactions NBONDS: found 61749 intra-atom interactions --------------- step= 3750 at 1.87500 ps -------------------------------- | E(kin)+E(total)=883.257 E(kin)=601.036 temperature=297.839 | | Etotal =282.221 grad(E)=66.535 E(BOND)=213.513 E(ANGL)=328.731 | | E(DIHE)=0.000 E(IMPR)=96.531 E(VDW )=-282.404 E(ELEC)=-133.346 | | E(CDIH)=3.286 E(NOE )=36.579 E(PLAN)=19.330 | ------------------------------------------------------------------------------- NBONDS: found 61697 intra-atom interactions NBONDS: found 61645 intra-atom interactions NBONDS: found 61620 intra-atom interactions NBONDS: found 61520 intra-atom interactions NBONDS: found 61510 intra-atom interactions NBONDS: found 61489 intra-atom interactions NBONDS: found 61499 intra-atom interactions NBONDS: found 61459 intra-atom interactions --------------- step= 4000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=893.293 E(kin)=626.218 temperature=310.317 | | Etotal =267.074 grad(E)=63.915 E(BOND)=192.159 E(ANGL)=349.174 | | E(DIHE)=0.000 E(IMPR)=77.319 E(VDW )=-281.871 E(ELEC)=-132.215 | | E(CDIH)=1.618 E(NOE )=47.390 E(PLAN)=13.501 | ------------------------------------------------------------------------------- NBONDS: found 61401 intra-atom interactions NBONDS: found 61336 intra-atom interactions NBONDS: found 61318 intra-atom interactions NBONDS: found 61284 intra-atom interactions NBONDS: found 61222 intra-atom interactions NBONDS: found 61156 intra-atom interactions NBONDS: found 61126 intra-atom interactions NBONDS: found 61096 intra-atom interactions --------------- step= 4250 at 2.12500 ps -------------------------------- | E(kin)+E(total)=876.468 E(kin)=621.654 temperature=308.056 | | Etotal =254.814 grad(E)=65.005 E(BOND)=185.374 E(ANGL)=349.677 | | E(DIHE)=0.000 E(IMPR)=92.627 E(VDW )=-290.438 E(ELEC)=-136.901 | | E(CDIH)=0.867 E(NOE )=39.547 E(PLAN)=14.062 | ------------------------------------------------------------------------------- NBONDS: found 61079 intra-atom interactions NBONDS: found 61073 intra-atom interactions NBONDS: found 61101 intra-atom interactions NBONDS: found 61130 intra-atom interactions NBONDS: found 61128 intra-atom interactions NBONDS: found 61150 intra-atom interactions NBONDS: found 61174 intra-atom interactions NBONDS: found 61182 intra-atom interactions --------------- step= 4500 at 2.25000 ps -------------------------------- | E(kin)+E(total)=867.188 E(kin)=621.107 temperature=307.784 | | Etotal =246.081 grad(E)=62.712 E(BOND)=191.630 E(ANGL)=326.254 | | E(DIHE)=0.000 E(IMPR)=84.028 E(VDW )=-279.611 E(ELEC)=-132.496 | | E(CDIH)=1.592 E(NOE )=40.348 E(PLAN)=14.337 | ------------------------------------------------------------------------------- NBONDS: found 61226 intra-atom interactions NBONDS: found 61211 intra-atom interactions NBONDS: found 61213 intra-atom interactions NBONDS: found 61181 intra-atom interactions NBONDS: found 61186 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.47 A apart NBONDS: found 61182 intra-atom interactions NBONDS: found 61154 intra-atom interactions NBONDS: found 61077 intra-atom interactions NBONDS: found 61062 intra-atom interactions --------------- step= 4750 at 2.37500 ps -------------------------------- | E(kin)+E(total)=863.696 E(kin)=605.152 temperature=299.878 | | Etotal =258.544 grad(E)=67.155 E(BOND)=195.307 E(ANGL)=336.820 | | E(DIHE)=0.000 E(IMPR)=91.682 E(VDW )=-281.505 E(ELEC)=-139.137 | | E(CDIH)=1.526 E(NOE )=39.025 E(PLAN)=14.826 | ------------------------------------------------------------------------------- NBONDS: found 60996 intra-atom interactions NBONDS: found 60973 intra-atom interactions NBONDS: found 60951 intra-atom interactions NBONDS: found 60957 intra-atom interactions NBONDS: found 60949 intra-atom interactions NBONDS: found 60943 intra-atom interactions NBONDS: found 60954 intra-atom interactions --------------- step= 5000 at 2.50000 ps -------------------------------- | E(kin)+E(total)=880.101 E(kin)=608.036 temperature=301.307 | | Etotal =272.064 grad(E)=66.153 E(BOND)=202.381 E(ANGL)=341.622 | | E(DIHE)=0.000 E(IMPR)=78.499 E(VDW )=-287.168 E(ELEC)=-138.508 | | E(CDIH)=2.003 E(NOE )=58.987 E(PLAN)=14.250 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=881.789 E(kin)=605.454 temperature=300.028 | | Etotal =276.335 grad(E)=65.673 E(BOND)=203.603 E(ANGL)=343.872 | | E(DIHE)=0.000 E(IMPR)=88.474 E(VDW )=-282.124 E(ELEC)=-137.635 | | E(CDIH)=1.564 E(NOE )=42.674 E(PLAN)=15.907 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=11.556 E(kin)=11.994 temperature=5.944 | | Etotal =16.303 grad(E)=1.468 E(BOND)=9.176 E(ANGL)=11.323 | | E(DIHE)=0.000 E(IMPR)=6.370 E(VDW )=4.107 E(ELEC)=3.954 | | E(CDIH)=1.198 E(NOE )=5.353 E(PLAN)=2.367 | ------------------------------------------------------------------------------- --------------- averages for last 5000 steps ----------------------------- | E(kin)+E(total)=878.896 E(kin)=604.421 temperature=299.516 | | Etotal =274.475 grad(E)=65.033 E(BOND)=201.153 E(ANGL)=340.531 | | E(DIHE)=0.000 E(IMPR)=88.132 E(VDW )=-283.842 E(ELEC)=-133.044 | | E(CDIH)=1.801 E(NOE )=43.800 E(PLAN)=15.944 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5000 steps ----------------------- | E(kin)+E(total)=28.497 E(kin)=17.577 temperature=8.710 | | Etotal =22.333 grad(E)=1.815 E(BOND)=10.827 E(ANGL)=13.555 | | E(DIHE)=0.000 E(IMPR)=6.640 E(VDW )=4.657 E(ELEC)=7.725 | | E(CDIH)=1.276 E(NOE )=6.263 E(PLAN)=2.528 | ------------------------------------------------------------------------------- NBONDS: found 60958 intra-atom interactions NBONDS: found 60929 intra-atom interactions NBONDS: found 60870 intra-atom interactions NBONDS: found 60884 intra-atom interactions NBONDS: found 60874 intra-atom interactions NBONDS: found 60946 intra-atom interactions NBONDS: found 61037 intra-atom interactions NBONDS: found 61050 intra-atom interactions --------------- step= 5250 at 2.62500 ps -------------------------------- | E(kin)+E(total)=897.351 E(kin)=598.241 temperature=296.454 | | Etotal =299.110 grad(E)=65.662 E(BOND)=215.045 E(ANGL)=350.963 | | E(DIHE)=0.000 E(IMPR)=74.441 E(VDW )=-281.609 E(ELEC)=-129.412 | | E(CDIH)=2.508 E(NOE )=53.828 E(PLAN)=13.347 | ------------------------------------------------------------------------------- NBONDS: found 61076 intra-atom interactions NBONDS: found 61132 intra-atom interactions NBONDS: found 61132 intra-atom interactions NBONDS: found 61249 intra-atom interactions NBONDS: found 61273 intra-atom interactions NBONDS: found 61292 intra-atom interactions NBONDS: found 61310 intra-atom interactions NBONDS: found 61416 intra-atom interactions NBONDS: found 61477 intra-atom interactions --------------- step= 5500 at 2.75000 ps -------------------------------- | E(kin)+E(total)=866.849 E(kin)=611.990 temperature=303.267 | | Etotal =254.859 grad(E)=65.946 E(BOND)=207.362 E(ANGL)=329.314 | | E(DIHE)=0.000 E(IMPR)=82.407 E(VDW )=-284.245 E(ELEC)=-141.585 | | E(CDIH)=0.862 E(NOE )=46.413 E(PLAN)=14.332 | ------------------------------------------------------------------------------- NBONDS: found 61430 intra-atom interactions NBONDS: found 61514 intra-atom interactions NBONDS: found 61514 intra-atom interactions NBONDS: found 61577 intra-atom interactions NBONDS: found 61542 intra-atom interactions NBONDS: found 61574 intra-atom interactions NBONDS: found 61580 intra-atom interactions NBONDS: found 61519 intra-atom interactions --------------- step= 5750 at 2.87500 ps -------------------------------- | E(kin)+E(total)=873.154 E(kin)=593.829 temperature=294.267 | | Etotal =279.325 grad(E)=65.382 E(BOND)=217.020 E(ANGL)=347.847 | | E(DIHE)=0.000 E(IMPR)=78.901 E(VDW )=-281.167 E(ELEC)=-134.718 | | E(CDIH)=1.878 E(NOE )=34.629 E(PLAN)=14.934 | ------------------------------------------------------------------------------- NBONDS: found 61592 intra-atom interactions NBONDS: found 61549 intra-atom interactions NBONDS: found 61557 intra-atom interactions NBONDS: found 61605 intra-atom interactions NBONDS: found 61551 intra-atom interactions NBONDS: found 61577 intra-atom interactions NBONDS: found 61642 intra-atom interactions --------------- step= 6000 at 3.00000 ps -------------------------------- | E(kin)+E(total)=867.696 E(kin)=587.129 temperature=290.947 | | Etotal =280.567 grad(E)=66.489 E(BOND)=206.037 E(ANGL)=348.008 | | E(DIHE)=0.000 E(IMPR)=81.763 E(VDW )=-279.042 E(ELEC)=-130.189 | | E(CDIH)=1.343 E(NOE )=37.675 E(PLAN)=14.972 | ------------------------------------------------------------------------------- NBONDS: found 61653 intra-atom interactions NBONDS: found 61754 intra-atom interactions NBONDS: found 61888 intra-atom interactions NBONDS: found 61959 intra-atom interactions NBONDS: found 61957 intra-atom interactions NBONDS: found 61929 intra-atom interactions NBONDS: found 61969 intra-atom interactions --------------- step= 6250 at 3.12500 ps -------------------------------- | E(kin)+E(total)=889.138 E(kin)=585.507 temperature=290.143 | | Etotal =303.631 grad(E)=66.705 E(BOND)=218.384 E(ANGL)=350.210 | | E(DIHE)=0.000 E(IMPR)=87.485 E(VDW )=-283.532 E(ELEC)=-137.970 | | E(CDIH)=2.740 E(NOE )=50.237 E(PLAN)=16.077 | ------------------------------------------------------------------------------- NBONDS: found 61962 intra-atom interactions NBONDS: found 61962 intra-atom interactions NBONDS: found 62013 intra-atom interactions NBONDS: found 62064 intra-atom interactions NBONDS: found 62130 intra-atom interactions NBONDS: found 62176 intra-atom interactions NBONDS: found 62149 intra-atom interactions --------------- step= 6500 at 3.25000 ps -------------------------------- | E(kin)+E(total)=892.431 E(kin)=603.367 temperature=298.994 | | Etotal =289.063 grad(E)=66.380 E(BOND)=220.500 E(ANGL)=349.758 | | E(DIHE)=0.000 E(IMPR)=78.051 E(VDW )=-278.497 E(ELEC)=-142.181 | | E(CDIH)=0.899 E(NOE )=43.416 E(PLAN)=17.117 | ------------------------------------------------------------------------------- NBONDS: found 62144 intra-atom interactions NBONDS: found 62095 intra-atom interactions NBONDS: found 62098 intra-atom interactions NBONDS: found 62064 intra-atom interactions NBONDS: found 62044 intra-atom interactions NBONDS: found 62072 intra-atom interactions NBONDS: found 62171 intra-atom interactions NBONDS: found 62231 intra-atom interactions --------------- step= 6750 at 3.37500 ps -------------------------------- | E(kin)+E(total)=883.656 E(kin)=601.488 temperature=298.062 | | Etotal =282.168 grad(E)=69.033 E(BOND)=204.067 E(ANGL)=336.704 | | E(DIHE)=0.000 E(IMPR)=89.977 E(VDW )=-278.416 E(ELEC)=-123.847 | | E(CDIH)=1.806 E(NOE )=37.828 E(PLAN)=14.049 | ------------------------------------------------------------------------------- NBONDS: found 62287 intra-atom interactions NBONDS: found 62281 intra-atom interactions NBONDS: found 62221 intra-atom interactions NBONDS: found 62123 intra-atom interactions NBONDS: found 62046 intra-atom interactions NBONDS: found 61996 intra-atom interactions NBONDS: found 61966 intra-atom interactions NBONDS: found 61877 intra-atom interactions --------------- step= 7000 at 3.50000 ps -------------------------------- | E(kin)+E(total)=872.525 E(kin)=602.298 temperature=298.464 | | Etotal =270.228 grad(E)=64.381 E(BOND)=200.969 E(ANGL)=350.083 | | E(DIHE)=0.000 E(IMPR)=84.723 E(VDW )=-284.619 E(ELEC)=-136.358 | | E(CDIH)=0.980 E(NOE )=41.543 E(PLAN)=12.907 | ------------------------------------------------------------------------------- NBONDS: found 61885 intra-atom interactions NBONDS: found 61827 intra-atom interactions NBONDS: found 61758 intra-atom interactions NBONDS: found 61742 intra-atom interactions NBONDS: found 61658 intra-atom interactions NBONDS: found 61633 intra-atom interactions NBONDS: found 61529 intra-atom interactions NBONDS: found 61500 intra-atom interactions NBONDS: found 61453 intra-atom interactions NBONDS: found 61393 intra-atom interactions --------------- step= 7250 at 3.62500 ps -------------------------------- | E(kin)+E(total)=876.165 E(kin)=606.612 temperature=300.602 | | Etotal =269.553 grad(E)=65.543 E(BOND)=206.768 E(ANGL)=342.208 | | E(DIHE)=0.000 E(IMPR)=100.854 E(VDW )=-288.110 E(ELEC)=-149.219 | | E(CDIH)=0.155 E(NOE )=38.790 E(PLAN)=18.107 | ------------------------------------------------------------------------------- NBONDS: found 61395 intra-atom interactions NBONDS: found 61400 intra-atom interactions NBONDS: found 61298 intra-atom interactions NBONDS: found 61146 intra-atom interactions NBONDS: found 61159 intra-atom interactions --------------- step= 7500 at 3.75000 ps -------------------------------- | E(kin)+E(total)=877.879 E(kin)=622.951 temperature=308.699 | | Etotal =254.928 grad(E)=65.869 E(BOND)=195.483 E(ANGL)=341.870 | | E(DIHE)=0.000 E(IMPR)=81.890 E(VDW )=-285.645 E(ELEC)=-136.469 | | E(CDIH)=2.473 E(NOE )=39.645 E(PLAN)=15.681 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=881.633 E(kin)=605.497 temperature=300.049 | | Etotal =276.136 grad(E)=66.112 E(BOND)=207.099 E(ANGL)=343.051 | | E(DIHE)=0.000 E(IMPR)=84.486 E(VDW )=-282.969 E(ELEC)=-134.972 | | E(CDIH)=1.562 E(NOE )=42.412 E(PLAN)=15.465 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.400 E(kin)=12.134 temperature=6.013 | | Etotal =15.627 grad(E)=1.480 E(BOND)=10.046 E(ANGL)=12.000 | | E(DIHE)=0.000 E(IMPR)=6.587 E(VDW )=3.715 E(ELEC)=6.111 | | E(CDIH)=1.166 E(NOE )=5.543 E(PLAN)=1.929 | ------------------------------------------------------------------------------- --------------- averages for last 7500 steps ----------------------------- | E(kin)+E(total)=879.809 E(kin)=604.780 temperature=299.694 | | Etotal =275.029 grad(E)=65.393 E(BOND)=203.135 E(ANGL)=341.371 | | E(DIHE)=0.000 E(IMPR)=86.916 E(VDW )=-283.551 E(ELEC)=-133.686 | | E(CDIH)=1.721 E(NOE )=43.337 E(PLAN)=15.784 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 7500 steps ----------------------- | E(kin)+E(total)=24.065 E(kin)=15.978 temperature=7.918 | | Etotal =20.360 grad(E)=1.785 E(BOND)=10.938 E(ANGL)=13.111 | | E(DIHE)=0.000 E(IMPR)=6.842 E(VDW )=4.385 E(ELEC)=7.285 | | E(CDIH)=1.246 E(NOE )=6.068 E(PLAN)=2.356 | ------------------------------------------------------------------------------- NBONDS: found 61170 intra-atom interactions NBONDS: found 61177 intra-atom interactions NBONDS: found 61179 intra-atom interactions NBONDS: found 61222 intra-atom interactions NBONDS: found 61178 intra-atom interactions NBONDS: found 61117 intra-atom interactions --------------- step= 7750 at 3.87500 ps -------------------------------- | E(kin)+E(total)=896.565 E(kin)=587.549 temperature=291.155 | | Etotal =309.016 grad(E)=68.191 E(BOND)=205.391 E(ANGL)=360.560 | | E(DIHE)=0.000 E(IMPR)=97.854 E(VDW )=-284.424 E(ELEC)=-136.407 | | E(CDIH)=5.208 E(NOE )=46.014 E(PLAN)=14.819 | ------------------------------------------------------------------------------- NBONDS: found 61132 intra-atom interactions NBONDS: found 61087 intra-atom interactions NBONDS: found 61050 intra-atom interactions NBONDS: found 61071 intra-atom interactions NBONDS: found 61043 intra-atom interactions NBONDS: found 61032 intra-atom interactions --------------- step= 8000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=881.757 E(kin)=613.837 temperature=304.182 | | Etotal =267.919 grad(E)=65.156 E(BOND)=204.237 E(ANGL)=333.940 | | E(DIHE)=0.000 E(IMPR)=87.571 E(VDW )=-279.797 E(ELEC)=-139.424 | | E(CDIH)=3.954 E(NOE )=40.359 E(PLAN)=17.079 | ------------------------------------------------------------------------------- NBONDS: found 61072 intra-atom interactions NBONDS: found 61061 intra-atom interactions NBONDS: found 61064 intra-atom interactions NBONDS: found 61134 intra-atom interactions NBONDS: found 61147 intra-atom interactions NBONDS: found 61105 intra-atom interactions NBONDS: found 61043 intra-atom interactions --------------- step= 8250 at 4.12500 ps -------------------------------- | E(kin)+E(total)=880.794 E(kin)=594.905 temperature=294.800 | | Etotal =285.890 grad(E)=67.325 E(BOND)=210.725 E(ANGL)=344.087 | | E(DIHE)=0.000 E(IMPR)=98.356 E(VDW )=-279.154 E(ELEC)=-135.971 | | E(CDIH)=1.225 E(NOE )=30.954 E(PLAN)=15.668 | ------------------------------------------------------------------------------- NBONDS: found 60969 intra-atom interactions NBONDS: found 60829 intra-atom interactions NBONDS: found 60751 intra-atom interactions NBONDS: found 60747 intra-atom interactions NBONDS: found 60800 intra-atom interactions NBONDS: found 60862 intra-atom interactions NBONDS: found 60887 intra-atom interactions --------------- step= 8500 at 4.25000 ps -------------------------------- | E(kin)+E(total)=874.153 E(kin)=596.767 temperature=295.723 | | Etotal =277.386 grad(E)=65.784 E(BOND)=209.045 E(ANGL)=331.121 | | E(DIHE)=0.000 E(IMPR)=98.697 E(VDW )=-285.177 E(ELEC)=-128.472 | | E(CDIH)=0.048 E(NOE )=36.113 E(PLAN)=16.011 | ------------------------------------------------------------------------------- NBONDS: found 60962 intra-atom interactions NBONDS: found 60983 intra-atom interactions NBONDS: found 61083 intra-atom interactions NBONDS: found 61134 intra-atom interactions NBONDS: found 61070 intra-atom interactions NBONDS: found 61111 intra-atom interactions NBONDS: found 61081 intra-atom interactions --------------- step= 8750 at 4.37500 ps -------------------------------- | E(kin)+E(total)=881.455 E(kin)=590.029 temperature=292.384 | | Etotal =291.426 grad(E)=68.636 E(BOND)=227.456 E(ANGL)=333.976 | | E(DIHE)=0.000 E(IMPR)=91.796 E(VDW )=-283.851 E(ELEC)=-132.272 | | E(CDIH)=3.297 E(NOE )=37.907 E(PLAN)=13.119 | ------------------------------------------------------------------------------- NBONDS: found 61049 intra-atom interactions NBONDS: found 60989 intra-atom interactions NBONDS: found 60949 intra-atom interactions NBONDS: found 60984 intra-atom interactions NBONDS: found 61048 intra-atom interactions NBONDS: found 61094 intra-atom interactions NBONDS: found 61139 intra-atom interactions NBONDS: found 61144 intra-atom interactions --------------- step= 9000 at 4.50000 ps -------------------------------- | E(kin)+E(total)=893.763 E(kin)=605.030 temperature=299.818 | | Etotal =288.733 grad(E)=69.366 E(BOND)=221.878 E(ANGL)=327.716 | | E(DIHE)=0.000 E(IMPR)=91.518 E(VDW )=-272.024 E(ELEC)=-132.522 | | E(CDIH)=1.751 E(NOE )=34.390 E(PLAN)=16.026 | ------------------------------------------------------------------------------- NBONDS: found 61215 intra-atom interactions NBONDS: found 61204 intra-atom interactions NBONDS: found 61291 intra-atom interactions NBONDS: found 61306 intra-atom interactions NBONDS: found 61303 intra-atom interactions NBONDS: found 61344 intra-atom interactions NBONDS: found 61340 intra-atom interactions NBONDS: found 61361 intra-atom interactions NBONDS: found 61417 intra-atom interactions --------------- step= 9250 at 4.62500 ps -------------------------------- | E(kin)+E(total)=900.739 E(kin)=623.585 temperature=309.013 | | Etotal =277.154 grad(E)=67.357 E(BOND)=213.510 E(ANGL)=322.726 | | E(DIHE)=0.000 E(IMPR)=95.401 E(VDW )=-279.247 E(ELEC)=-132.144 | | E(CDIH)=0.648 E(NOE )=40.788 E(PLAN)=15.472 | ------------------------------------------------------------------------------- NBONDS: found 61513 intra-atom interactions NBONDS: found 61563 intra-atom interactions NBONDS: found 61571 intra-atom interactions NBONDS: found 61562 intra-atom interactions NBONDS: found 61549 intra-atom interactions NBONDS: found 61544 intra-atom interactions NBONDS: found 61553 intra-atom interactions NBONDS: found 61602 intra-atom interactions NBONDS: found 61626 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.38 A apart NBONDS: found 61596 intra-atom interactions NBONDS: found 61681 intra-atom interactions --------------- step= 9500 at 4.75000 ps -------------------------------- | E(kin)+E(total)=883.123 E(kin)=618.617 temperature=306.551 | | Etotal =264.506 grad(E)=67.902 E(BOND)=195.465 E(ANGL)=329.467 | | E(DIHE)=0.000 E(IMPR)=97.631 E(VDW )=-283.690 E(ELEC)=-127.469 | | E(CDIH)=0.305 E(NOE )=40.397 E(PLAN)=12.399 | ------------------------------------------------------------------------------- NBONDS: found 61760 intra-atom interactions NBONDS: found 61763 intra-atom interactions NBONDS: found 61809 intra-atom interactions NBONDS: found 61810 intra-atom interactions NBONDS: found 61774 intra-atom interactions NBONDS: found 61801 intra-atom interactions NBONDS: found 61820 intra-atom interactions NBONDS: found 61831 intra-atom interactions NBONDS: found 61895 intra-atom interactions NBONDS: found 61911 intra-atom interactions --------------- step= 9750 at 4.87500 ps -------------------------------- | E(kin)+E(total)=874.989 E(kin)=602.021 temperature=298.327 | | Etotal =272.968 grad(E)=66.716 E(BOND)=211.158 E(ANGL)=341.747 | | E(DIHE)=0.000 E(IMPR)=93.356 E(VDW )=-289.677 E(ELEC)=-139.558 | | E(CDIH)=0.932 E(NOE )=40.728 E(PLAN)=14.283 | ------------------------------------------------------------------------------- NBONDS: found 61920 intra-atom interactions NBONDS: found 61920 intra-atom interactions NBONDS: found 61931 intra-atom interactions NBONDS: found 61968 intra-atom interactions NBONDS: found 61949 intra-atom interactions NBONDS: found 61945 intra-atom interactions NBONDS: found 61966 intra-atom interactions NBONDS: found 61989 intra-atom interactions NBONDS: found 61893 intra-atom interactions --------------- step= 10000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=873.952 E(kin)=599.908 temperature=297.280 | | Etotal =274.044 grad(E)=68.439 E(BOND)=212.588 E(ANGL)=335.568 | | E(DIHE)=0.000 E(IMPR)=97.380 E(VDW )=-286.837 E(ELEC)=-137.845 | | E(CDIH)=1.537 E(NOE )=37.370 E(PLAN)=14.284 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=883.890 E(kin)=605.477 temperature=300.039 | | Etotal =278.413 grad(E)=67.645 E(BOND)=210.659 E(ANGL)=337.531 | | E(DIHE)=0.000 E(IMPR)=90.670 E(VDW )=-281.376 E(ELEC)=-135.292 | | E(CDIH)=1.546 E(NOE )=39.483 E(PLAN)=15.192 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.977 E(kin)=11.861 temperature=5.878 | | Etotal =15.104 grad(E)=1.587 E(BOND)=9.458 E(ANGL)=10.820 | | E(DIHE)=0.000 E(IMPR)=6.743 E(VDW )=4.996 E(ELEC)=5.286 | | E(CDIH)=1.176 E(NOE )=4.917 E(PLAN)=1.768 | ------------------------------------------------------------------------------- --------------- averages for last 10000 steps ----------------------------- | E(kin)+E(total)=880.829 E(kin)=604.954 temperature=299.780 | | Etotal =275.875 grad(E)=65.956 E(BOND)=205.016 E(ANGL)=340.411 | | E(DIHE)=0.000 E(IMPR)=87.855 E(VDW )=-283.007 E(ELEC)=-134.088 | | E(CDIH)=1.677 E(NOE )=42.374 E(PLAN)=15.636 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10000 steps ----------------------- | E(kin)+E(total)=21.502 E(kin)=15.058 temperature=7.462 | | Etotal =19.237 grad(E)=1.993 E(BOND)=11.078 E(ANGL)=12.687 | | E(DIHE)=0.000 E(IMPR)=7.008 E(VDW )=4.642 E(ELEC)=6.875 | | E(CDIH)=1.231 E(NOE )=6.037 E(PLAN)=2.238 | ------------------------------------------------------------------------------- NBONDS: found 61835 intra-atom interactions NBONDS: found 61801 intra-atom interactions NBONDS: found 61779 intra-atom interactions NBONDS: found 61820 intra-atom interactions NBONDS: found 61880 intra-atom interactions NBONDS: found 61926 intra-atom interactions NBONDS: found 61936 intra-atom interactions --------------- step= 10250 at 5.12500 ps -------------------------------- | E(kin)+E(total)=891.802 E(kin)=629.042 temperature=311.717 | | Etotal =262.760 grad(E)=66.735 E(BOND)=203.720 E(ANGL)=324.003 | | E(DIHE)=0.000 E(IMPR)=92.484 E(VDW )=-287.915 E(ELEC)=-135.623 | | E(CDIH)=0.694 E(NOE )=49.513 E(PLAN)=15.883 | ------------------------------------------------------------------------------- NBONDS: found 62020 intra-atom interactions NBONDS: found 62035 intra-atom interactions NBONDS: found 62098 intra-atom interactions NBONDS: found 62064 intra-atom interactions NBONDS: found 62094 intra-atom interactions NBONDS: found 62105 intra-atom interactions NBONDS: found 62119 intra-atom interactions --------------- step= 10500 at 5.25000 ps -------------------------------- | E(kin)+E(total)=873.867 E(kin)=598.128 temperature=296.397 | | Etotal =275.739 grad(E)=70.215 E(BOND)=219.620 E(ANGL)=335.094 | | E(DIHE)=0.000 E(IMPR)=95.873 E(VDW )=-290.413 E(ELEC)=-139.026 | | E(CDIH)=0.724 E(NOE )=40.075 E(PLAN)=13.791 | ------------------------------------------------------------------------------- NBONDS: found 62153 intra-atom interactions NBONDS: found 62178 intra-atom interactions NBONDS: found 62021 intra-atom interactions NBONDS: found 61981 intra-atom interactions NBONDS: found 61901 intra-atom interactions NBONDS: found 61855 intra-atom interactions NBONDS: found 61829 intra-atom interactions NBONDS: found 61804 intra-atom interactions NBONDS: found 61715 intra-atom interactions --------------- step= 10750 at 5.37500 ps -------------------------------- | E(kin)+E(total)=887.911 E(kin)=614.455 temperature=304.488 | | Etotal =273.456 grad(E)=68.693 E(BOND)=203.433 E(ANGL)=342.244 | | E(DIHE)=0.000 E(IMPR)=84.543 E(VDW )=-290.002 E(ELEC)=-133.861 | | E(CDIH)=1.396 E(NOE )=49.127 E(PLAN)=16.577 | ------------------------------------------------------------------------------- NBONDS: found 61665 intra-atom interactions NBONDS: found 61594 intra-atom interactions NBONDS: found 61603 intra-atom interactions NBONDS: found 61617 intra-atom interactions NBONDS: found 61648 intra-atom interactions NBONDS: found 61795 intra-atom interactions NBONDS: found 61816 intra-atom interactions --------------- step= 11000 at 5.50000 ps -------------------------------- | E(kin)+E(total)=882.558 E(kin)=589.092 temperature=291.920 | | Etotal =293.466 grad(E)=67.600 E(BOND)=205.165 E(ANGL)=355.302 | | E(DIHE)=0.000 E(IMPR)=93.179 E(VDW )=-286.538 E(ELEC)=-144.358 | | E(CDIH)=2.604 E(NOE )=51.574 E(PLAN)=16.537 | ------------------------------------------------------------------------------- NBONDS: found 61819 intra-atom interactions NBONDS: found 61911 intra-atom interactions NBONDS: found 61873 intra-atom interactions NBONDS: found 61812 intra-atom interactions NBONDS: found 61742 intra-atom interactions NBONDS: found 61744 intra-atom interactions NBONDS: found 61663 intra-atom interactions NBONDS: found 61564 intra-atom interactions NBONDS: found 61442 intra-atom interactions --------------- step= 11250 at 5.62500 ps -------------------------------- | E(kin)+E(total)=896.822 E(kin)=590.278 temperature=292.507 | | Etotal =306.545 grad(E)=69.165 E(BOND)=220.760 E(ANGL)=356.669 | | E(DIHE)=0.000 E(IMPR)=90.295 E(VDW )=-285.133 E(ELEC)=-132.155 | | E(CDIH)=0.198 E(NOE )=38.899 E(PLAN)=17.012 | ------------------------------------------------------------------------------- NBONDS: found 61464 intra-atom interactions NBONDS: found 61455 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.44 A apart NBONDS: found 61453 intra-atom interactions NBONDS: found 61533 intra-atom interactions NBONDS: found 61611 intra-atom interactions NBONDS: found 61647 intra-atom interactions NBONDS: found 61685 intra-atom interactions NBONDS: found 61717 intra-atom interactions --------------- step= 11500 at 5.75000 ps -------------------------------- | E(kin)+E(total)=866.714 E(kin)=617.230 temperature=305.863 | | Etotal =249.484 grad(E)=67.265 E(BOND)=198.875 E(ANGL)=330.521 | | E(DIHE)=0.000 E(IMPR)=94.796 E(VDW )=-288.293 E(ELEC)=-149.613 | | E(CDIH)=5.022 E(NOE )=39.546 E(PLAN)=18.629 | ------------------------------------------------------------------------------- NBONDS: found 61681 intra-atom interactions NBONDS: found 61658 intra-atom interactions NBONDS: found 61669 intra-atom interactions NBONDS: found 61606 intra-atom interactions NBONDS: found 61520 intra-atom interactions NBONDS: found 61472 intra-atom interactions NBONDS: found 61380 intra-atom interactions --------------- step= 11750 at 5.87500 ps -------------------------------- | E(kin)+E(total)=892.157 E(kin)=618.599 temperature=306.542 | | Etotal =273.558 grad(E)=65.598 E(BOND)=219.469 E(ANGL)=336.099 | | E(DIHE)=0.000 E(IMPR)=87.469 E(VDW )=-291.863 E(ELEC)=-137.360 | | E(CDIH)=0.745 E(NOE )=44.470 E(PLAN)=14.528 | ------------------------------------------------------------------------------- NBONDS: found 61325 intra-atom interactions NBONDS: found 61256 intra-atom interactions NBONDS: found 61199 intra-atom interactions NBONDS: found 61197 intra-atom interactions NBONDS: found 61093 intra-atom interactions NBONDS: found 60988 intra-atom interactions --------------- step= 12000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=881.064 E(kin)=598.928 temperature=296.794 | | Etotal =282.137 grad(E)=68.127 E(BOND)=216.169 E(ANGL)=332.897 | | E(DIHE)=0.000 E(IMPR)=94.964 E(VDW )=-283.336 E(ELEC)=-134.025 | | E(CDIH)=4.854 E(NOE )=37.018 E(PLAN)=13.595 | ------------------------------------------------------------------------------- NBONDS: found 60983 intra-atom interactions NBONDS: found 60962 intra-atom interactions NBONDS: found 61022 intra-atom interactions NBONDS: found 61059 intra-atom interactions NBONDS: found 61060 intra-atom interactions NBONDS: found 61073 intra-atom interactions --------------- step= 12250 at 6.12500 ps -------------------------------- | E(kin)+E(total)=875.161 E(kin)=607.958 temperature=301.269 | | Etotal =267.203 grad(E)=70.101 E(BOND)=220.052 E(ANGL)=310.030 | | E(DIHE)=0.000 E(IMPR)=90.448 E(VDW )=-280.436 E(ELEC)=-142.009 | | E(CDIH)=0.480 E(NOE )=51.817 E(PLAN)=16.821 | ------------------------------------------------------------------------------- NBONDS: found 61031 intra-atom interactions NBONDS: found 61046 intra-atom interactions NBONDS: found 61064 intra-atom interactions NBONDS: found 61102 intra-atom interactions NBONDS: found 61047 intra-atom interactions NBONDS: found 61127 intra-atom interactions NBONDS: found 61033 intra-atom interactions --------------- step= 12500 at 6.25000 ps -------------------------------- | E(kin)+E(total)=896.296 E(kin)=606.624 temperature=300.608 | | Etotal =289.671 grad(E)=68.179 E(BOND)=214.249 E(ANGL)=351.750 | | E(DIHE)=0.000 E(IMPR)=85.495 E(VDW )=-282.044 E(ELEC)=-137.275 | | E(CDIH)=2.074 E(NOE )=39.064 E(PLAN)=16.358 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=879.906 E(kin)=605.398 temperature=300.000 | | Etotal =274.508 grad(E)=68.086 E(BOND)=207.756 E(ANGL)=340.824 | | E(DIHE)=0.000 E(IMPR)=93.286 E(VDW )=-286.266 E(ELEC)=-139.472 | | E(CDIH)=1.531 E(NOE )=40.529 E(PLAN)=16.320 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.785 E(kin)=12.146 temperature=6.019 | | Etotal =15.918 grad(E)=1.550 E(BOND)=9.626 E(ANGL)=11.825 | | E(DIHE)=0.000 E(IMPR)=6.559 E(VDW )=4.707 E(ELEC)=4.818 | | E(CDIH)=1.232 E(NOE )=5.137 E(PLAN)=2.032 | ------------------------------------------------------------------------------- --------------- averages for last 12500 steps ----------------------------- | E(kin)+E(total)=880.644 E(kin)=605.043 temperature=299.824 | | Etotal =275.601 grad(E)=66.382 E(BOND)=205.564 E(ANGL)=340.494 | | E(DIHE)=0.000 E(IMPR)=88.941 E(VDW )=-283.659 E(ELEC)=-135.165 | | E(CDIH)=1.648 E(NOE )=42.005 E(PLAN)=15.773 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 12500 steps ----------------------- | E(kin)+E(total)=19.831 E(kin)=14.524 temperature=7.197 | | Etotal =18.629 grad(E)=2.094 E(BOND)=10.858 E(ANGL)=12.520 | | E(DIHE)=0.000 E(IMPR)=7.254 E(VDW )=4.834 E(ELEC)=6.863 | | E(CDIH)=1.233 E(NOE )=5.914 E(PLAN)=2.216 | ------------------------------------------------------------------------------- NBONDS: found 61070 intra-atom interactions NBONDS: found 61058 intra-atom interactions NBONDS: found 61100 intra-atom interactions NBONDS: found 61159 intra-atom interactions NBONDS: found 61144 intra-atom interactions NBONDS: found 61142 intra-atom interactions NBONDS: found 61152 intra-atom interactions NBONDS: found 61180 intra-atom interactions --------------- step= 12750 at 6.37500 ps -------------------------------- | E(kin)+E(total)=873.347 E(kin)=608.268 temperature=301.423 | | Etotal =265.078 grad(E)=69.776 E(BOND)=226.409 E(ANGL)=320.533 | | E(DIHE)=0.000 E(IMPR)=87.389 E(VDW )=-279.716 E(ELEC)=-138.330 | | E(CDIH)=1.264 E(NOE )=35.052 E(PLAN)=12.479 | ------------------------------------------------------------------------------- NBONDS: found 61252 intra-atom interactions NBONDS: found 61263 intra-atom interactions NBONDS: found 61283 intra-atom interactions NBONDS: found 61292 intra-atom interactions NBONDS: found 61233 intra-atom interactions NBONDS: found 61256 intra-atom interactions --------------- step= 13000 at 6.50000 ps -------------------------------- | E(kin)+E(total)=869.762 E(kin)=586.449 temperature=290.610 | | Etotal =283.313 grad(E)=70.653 E(BOND)=215.487 E(ANGL)=348.888 | | E(DIHE)=0.000 E(IMPR)=90.035 E(VDW )=-287.625 E(ELEC)=-134.135 | | E(CDIH)=2.275 E(NOE )=34.142 E(PLAN)=14.246 | ------------------------------------------------------------------------------- NBONDS: found 61265 intra-atom interactions NBONDS: found 61304 intra-atom interactions NBONDS: found 61314 intra-atom interactions NBONDS: found 61357 intra-atom interactions NBONDS: found 61385 intra-atom interactions NBONDS: found 61462 intra-atom interactions NBONDS: found 61483 intra-atom interactions NBONDS: found 61544 intra-atom interactions NBONDS: found 61627 intra-atom interactions NBONDS: found 61670 intra-atom interactions --------------- step= 13250 at 6.62500 ps -------------------------------- | E(kin)+E(total)=882.034 E(kin)=604.277 temperature=299.444 | | Etotal =277.758 grad(E)=69.516 E(BOND)=216.492 E(ANGL)=329.212 | | E(DIHE)=0.000 E(IMPR)=86.466 E(VDW )=-286.945 E(ELEC)=-137.605 | | E(CDIH)=1.569 E(NOE )=53.123 E(PLAN)=15.446 | ------------------------------------------------------------------------------- NBONDS: found 61726 intra-atom interactions NBONDS: found 61792 intra-atom interactions NBONDS: found 61831 intra-atom interactions NBONDS: found 61799 intra-atom interactions NBONDS: found 61750 intra-atom interactions NBONDS: found 61681 intra-atom interactions NBONDS: found 61729 intra-atom interactions --------------- step= 13500 at 6.75000 ps -------------------------------- | E(kin)+E(total)=900.066 E(kin)=617.209 temperature=305.853 | | Etotal =282.856 grad(E)=70.599 E(BOND)=207.396 E(ANGL)=347.289 | | E(DIHE)=0.000 E(IMPR)=99.155 E(VDW )=-279.946 E(ELEC)=-141.221 | | E(CDIH)=3.762 E(NOE )=30.955 E(PLAN)=15.466 | ------------------------------------------------------------------------------- NBONDS: found 61796 intra-atom interactions NBONDS: found 61810 intra-atom interactions NBONDS: found 61835 intra-atom interactions NBONDS: found 61820 intra-atom interactions NBONDS: found 61802 intra-atom interactions NBONDS: found 61806 intra-atom interactions NBONDS: found 61758 intra-atom interactions NBONDS: found 61680 intra-atom interactions NBONDS: found 61684 intra-atom interactions NBONDS: found 61707 intra-atom interactions --------------- step= 13750 at 6.87500 ps -------------------------------- | E(kin)+E(total)=896.840 E(kin)=598.731 temperature=296.696 | | Etotal =298.108 grad(E)=70.900 E(BOND)=205.540 E(ANGL)=370.728 | | E(DIHE)=0.000 E(IMPR)=98.729 E(VDW )=-292.690 E(ELEC)=-129.026 | | E(CDIH)=0.797 E(NOE )=32.921 E(PLAN)=11.108 | ------------------------------------------------------------------------------- NBONDS: found 61781 intra-atom interactions NBONDS: found 61816 intra-atom interactions NBONDS: found 61927 intra-atom interactions NBONDS: found 61978 intra-atom interactions NBONDS: found 61998 intra-atom interactions NBONDS: found 62068 intra-atom interactions NBONDS: found 62119 intra-atom interactions NBONDS: found 62094 intra-atom interactions NBONDS: found 62097 intra-atom interactions --------------- step= 14000 at 7.00000 ps -------------------------------- | E(kin)+E(total)=891.391 E(kin)=622.256 temperature=308.354 | | Etotal =269.135 grad(E)=65.328 E(BOND)=201.564 E(ANGL)=336.186 | | E(DIHE)=0.000 E(IMPR)=94.376 E(VDW )=-284.462 E(ELEC)=-130.119 | | E(CDIH)=2.578 E(NOE )=37.379 E(PLAN)=11.634 | ------------------------------------------------------------------------------- NBONDS: found 62048 intra-atom interactions NBONDS: found 62025 intra-atom interactions NBONDS: found 61998 intra-atom interactions NBONDS: found 61993 intra-atom interactions NBONDS: found 61921 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.48 A apart NBONDS: found 61899 intra-atom interactions NBONDS: found 61882 intra-atom interactions NBONDS: found 61905 intra-atom interactions --------------- step= 14250 at 7.12500 ps -------------------------------- | E(kin)+E(total)=882.743 E(kin)=612.206 temperature=303.374 | | Etotal =270.537 grad(E)=70.781 E(BOND)=224.849 E(ANGL)=326.288 | | E(DIHE)=0.000 E(IMPR)=89.149 E(VDW )=-286.382 E(ELEC)=-132.530 | | E(CDIH)=1.701 E(NOE )=31.217 E(PLAN)=16.245 | ------------------------------------------------------------------------------- NBONDS: found 61841 intra-atom interactions NBONDS: found 61832 intra-atom interactions NBONDS: found 61817 intra-atom interactions NBONDS: found 61823 intra-atom interactions NBONDS: found 61800 intra-atom interactions NBONDS: found 61739 intra-atom interactions NBONDS: found 61738 intra-atom interactions NBONDS: found 61770 intra-atom interactions --------------- step= 14500 at 7.25000 ps -------------------------------- | E(kin)+E(total)=884.312 E(kin)=614.237 temperature=304.380 | | Etotal =270.075 grad(E)=67.673 E(BOND)=201.495 E(ANGL)=345.718 | | E(DIHE)=0.000 E(IMPR)=91.002 E(VDW )=-286.858 E(ELEC)=-136.084 | | E(CDIH)=4.902 E(NOE )=33.993 E(PLAN)=15.908 | ------------------------------------------------------------------------------- NBONDS: found 61768 intra-atom interactions NBONDS: found 61782 intra-atom interactions NBONDS: found 61871 intra-atom interactions NBONDS: found 61759 intra-atom interactions NBONDS: found 61718 intra-atom interactions NBONDS: found 61707 intra-atom interactions --------------- step= 14750 at 7.37500 ps -------------------------------- | E(kin)+E(total)=878.627 E(kin)=604.425 temperature=299.518 | | Etotal =274.202 grad(E)=68.432 E(BOND)=225.153 E(ANGL)=340.531 | | E(DIHE)=0.000 E(IMPR)=87.467 E(VDW )=-287.614 E(ELEC)=-145.083 | | E(CDIH)=1.739 E(NOE )=37.255 E(PLAN)=14.753 | ------------------------------------------------------------------------------- NBONDS: found 61584 intra-atom interactions NBONDS: found 61583 intra-atom interactions NBONDS: found 61509 intra-atom interactions NBONDS: found 61415 intra-atom interactions NBONDS: found 61318 intra-atom interactions NBONDS: found 61372 intra-atom interactions NBONDS: found 61409 intra-atom interactions --------------- step= 15000 at 7.50000 ps -------------------------------- | E(kin)+E(total)=900.421 E(kin)=590.212 temperature=292.475 | | Etotal =310.210 grad(E)=69.900 E(BOND)=232.288 E(ANGL)=344.603 | | E(DIHE)=0.000 E(IMPR)=99.740 E(VDW )=-283.600 E(ELEC)=-141.392 | | E(CDIH)=1.782 E(NOE )=39.911 E(PLAN)=16.878 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=885.233 E(kin)=605.461 temperature=300.031 | | Etotal =279.772 grad(E)=68.829 E(BOND)=211.128 E(ANGL)=343.126 | | E(DIHE)=0.000 E(IMPR)=94.218 E(VDW )=-285.773 E(ELEC)=-137.526 | | E(CDIH)=1.572 E(NOE )=37.872 E(PLAN)=15.155 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.664 E(kin)=12.365 temperature=6.127 | | Etotal =15.375 grad(E)=1.623 E(BOND)=9.402 E(ANGL)=11.428 | | E(DIHE)=0.000 E(IMPR)=6.717 E(VDW )=3.869 E(ELEC)=4.635 | | E(CDIH)=1.242 E(NOE )=6.009 E(PLAN)=2.028 | ------------------------------------------------------------------------------- --------------- averages for last 15000 steps ----------------------------- | E(kin)+E(total)=881.409 E(kin)=605.113 temperature=299.859 | | Etotal =276.297 grad(E)=66.790 E(BOND)=206.492 E(ANGL)=340.932 | | E(DIHE)=0.000 E(IMPR)=89.821 E(VDW )=-284.011 E(ELEC)=-135.558 | | E(CDIH)=1.635 E(NOE )=41.316 E(PLAN)=15.670 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 15000 steps ----------------------- | E(kin)+E(total)=18.607 E(kin)=14.188 temperature=7.031 | | Etotal =18.194 grad(E)=2.219 E(BOND)=10.830 E(ANGL)=12.384 | | E(DIHE)=0.000 E(IMPR)=7.432 E(VDW )=4.753 E(ELEC)=6.603 | | E(CDIH)=1.234 E(NOE )=6.127 E(PLAN)=2.198 | ------------------------------------------------------------------------------- NBONDS: found 61641 intra-atom interactions NBONDS: found 61710 intra-atom interactions NBONDS: found 61786 intra-atom interactions --------------- step= 15250 at 7.62500 ps -------------------------------- | E(kin)+E(total)=880.523 E(kin)=620.722 temperature=307.594 | | Etotal =259.801 grad(E)=69.416 E(BOND)=222.219 E(ANGL)=325.014 | | E(DIHE)=0.000 E(IMPR)=95.515 E(VDW )=-291.012 E(ELEC)=-146.250 | | E(CDIH)=1.659 E(NOE )=38.484 E(PLAN)=14.171 | ------------------------------------------------------------------------------- NBONDS: found 61876 intra-atom interactions NBONDS: found 61889 intra-atom interactions NBONDS: found 61872 intra-atom interactions NBONDS: found 61807 intra-atom interactions NBONDS: found 61841 intra-atom interactions --------------- step= 15500 at 7.75000 ps -------------------------------- | E(kin)+E(total)=876.972 E(kin)=624.217 temperature=309.326 | | Etotal =252.755 grad(E)=65.920 E(BOND)=215.899 E(ANGL)=345.651 | | E(DIHE)=0.000 E(IMPR)=83.843 E(VDW )=-290.375 E(ELEC)=-148.292 | | E(CDIH)=1.545 E(NOE )=27.676 E(PLAN)=16.807 | ------------------------------------------------------------------------------- NBONDS: found 61778 intra-atom interactions NBONDS: found 61772 intra-atom interactions NBONDS: found 61793 intra-atom interactions NBONDS: found 61807 intra-atom interactions NBONDS: found 61767 intra-atom interactions --------------- step= 15750 at 7.87500 ps -------------------------------- | E(kin)+E(total)=880.309 E(kin)=624.756 temperature=309.593 | | Etotal =255.552 grad(E)=68.253 E(BOND)=205.505 E(ANGL)=317.047 | | E(DIHE)=0.000 E(IMPR)=97.644 E(VDW )=-287.676 E(ELEC)=-139.426 | | E(CDIH)=3.027 E(NOE )=40.936 E(PLAN)=18.495 | ------------------------------------------------------------------------------- NBONDS: found 61665 intra-atom interactions NBONDS: found 61591 intra-atom interactions NBONDS: found 61539 intra-atom interactions NBONDS: found 61556 intra-atom interactions NBONDS: found 61575 intra-atom interactions NBONDS: found 61616 intra-atom interactions NBONDS: found 61671 intra-atom interactions --------------- step= 16000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=904.858 E(kin)=617.870 temperature=306.180 | | Etotal =286.988 grad(E)=69.603 E(BOND)=207.832 E(ANGL)=358.240 | | E(DIHE)=0.000 E(IMPR)=95.965 E(VDW )=-290.028 E(ELEC)=-136.953 | | E(CDIH)=0.773 E(NOE )=34.468 E(PLAN)=16.691 | ------------------------------------------------------------------------------- NBONDS: found 61674 intra-atom interactions NBONDS: found 61665 intra-atom interactions NBONDS: found 61716 intra-atom interactions NBONDS: found 61717 intra-atom interactions NBONDS: found 61736 intra-atom interactions NBONDS: found 61765 intra-atom interactions --------------- step= 16250 at 8.12500 ps -------------------------------- | E(kin)+E(total)=889.484 E(kin)=597.131 temperature=295.903 | | Etotal =292.353 grad(E)=69.441 E(BOND)=212.411 E(ANGL)=353.405 | | E(DIHE)=0.000 E(IMPR)=94.087 E(VDW )=-295.828 E(ELEC)=-132.402 | | E(CDIH)=2.897 E(NOE )=42.088 E(PLAN)=15.695 | ------------------------------------------------------------------------------- NBONDS: found 61704 intra-atom interactions NBONDS: found 61690 intra-atom interactions NBONDS: found 61696 intra-atom interactions NBONDS: found 61691 intra-atom interactions NBONDS: found 61698 intra-atom interactions NBONDS: found 61738 intra-atom interactions --------------- step= 16500 at 8.25000 ps -------------------------------- | E(kin)+E(total)=874.875 E(kin)=595.477 temperature=295.084 | | Etotal =279.397 grad(E)=70.685 E(BOND)=227.957 E(ANGL)=338.003 | | E(DIHE)=0.000 E(IMPR)=91.475 E(VDW )=-288.757 E(ELEC)=-146.828 | | E(CDIH)=1.114 E(NOE )=40.491 E(PLAN)=15.943 | ------------------------------------------------------------------------------- NBONDS: found 61720 intra-atom interactions NBONDS: found 61709 intra-atom interactions NBONDS: found 61649 intra-atom interactions NBONDS: found 61548 intra-atom interactions NBONDS: found 61418 intra-atom interactions NBONDS: found 61354 intra-atom interactions NBONDS: found 61287 intra-atom interactions --------------- step= 16750 at 8.37500 ps -------------------------------- | E(kin)+E(total)=884.540 E(kin)=591.040 temperature=292.885 | | Etotal =293.500 grad(E)=70.542 E(BOND)=228.037 E(ANGL)=342.030 | | E(DIHE)=0.000 E(IMPR)=90.486 E(VDW )=-287.466 E(ELEC)=-136.044 | | E(CDIH)=0.664 E(NOE )=39.439 E(PLAN)=16.356 | ------------------------------------------------------------------------------- NBONDS: found 61218 intra-atom interactions NBONDS: found 61207 intra-atom interactions NBONDS: found 61241 intra-atom interactions NBONDS: found 61294 intra-atom interactions NBONDS: found 61387 intra-atom interactions NBONDS: found 61538 intra-atom interactions NBONDS: found 61597 intra-atom interactions --------------- step= 17000 at 8.50000 ps -------------------------------- | E(kin)+E(total)=873.999 E(kin)=596.146 temperature=295.415 | | Etotal =277.852 grad(E)=67.773 E(BOND)=234.184 E(ANGL)=337.541 | | E(DIHE)=0.000 E(IMPR)=78.825 E(VDW )=-284.087 E(ELEC)=-142.766 | | E(CDIH)=0.864 E(NOE )=39.261 E(PLAN)=14.031 | ------------------------------------------------------------------------------- NBONDS: found 61689 intra-atom interactions NBONDS: found 61722 intra-atom interactions NBONDS: found 61704 intra-atom interactions NBONDS: found 61743 intra-atom interactions NBONDS: found 61734 intra-atom interactions NBONDS: found 61649 intra-atom interactions --------------- step= 17250 at 8.62500 ps -------------------------------- | E(kin)+E(total)=869.609 E(kin)=614.441 temperature=304.481 | | Etotal =255.168 grad(E)=67.775 E(BOND)=218.931 E(ANGL)=314.004 | | E(DIHE)=0.000 E(IMPR)=89.614 E(VDW )=-286.697 E(ELEC)=-148.701 | | E(CDIH)=0.871 E(NOE )=51.887 E(PLAN)=15.259 | ------------------------------------------------------------------------------- NBONDS: found 61645 intra-atom interactions NBONDS: found 61605 intra-atom interactions NBONDS: found 61500 intra-atom interactions NBONDS: found 61407 intra-atom interactions NBONDS: found 61360 intra-atom interactions NBONDS: found 61377 intra-atom interactions NBONDS: found 61321 intra-atom interactions --------------- step= 17500 at 8.75000 ps -------------------------------- | E(kin)+E(total)=902.012 E(kin)=617.234 temperature=305.865 | | Etotal =284.778 grad(E)=72.008 E(BOND)=217.114 E(ANGL)=338.752 | | E(DIHE)=0.000 E(IMPR)=100.110 E(VDW )=-286.882 E(ELEC)=-134.922 | | E(CDIH)=0.567 E(NOE )=34.458 E(PLAN)=15.582 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=884.160 E(kin)=605.505 temperature=300.053 | | Etotal =278.656 grad(E)=69.523 E(BOND)=218.393 E(ANGL)=341.422 | | E(DIHE)=0.000 E(IMPR)=91.850 E(VDW )=-286.904 E(ELEC)=-141.776 | | E(CDIH)=1.463 E(NOE )=38.550 E(PLAN)=15.659 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.602 E(kin)=12.845 temperature=6.365 | | Etotal =15.634 grad(E)=1.593 E(BOND)=9.890 E(ANGL)=10.877 | | E(DIHE)=0.000 E(IMPR)=6.770 E(VDW )=4.122 E(ELEC)=5.024 | | E(CDIH)=1.064 E(NOE )=5.339 E(PLAN)=1.868 | ------------------------------------------------------------------------------- --------------- averages for last 17500 steps ----------------------------- | E(kin)+E(total)=881.802 E(kin)=605.169 temperature=299.886 | | Etotal =276.634 grad(E)=67.180 E(BOND)=208.192 E(ANGL)=341.002 | | E(DIHE)=0.000 E(IMPR)=90.110 E(VDW )=-284.425 E(ELEC)=-136.446 | | E(CDIH)=1.611 E(NOE )=40.921 E(PLAN)=15.668 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 17500 steps ----------------------- | E(kin)+E(total)=17.631 E(kin)=14.004 temperature=6.940 | | Etotal =17.869 grad(E)=2.344 E(BOND)=11.483 E(ANGL)=12.181 | | E(DIHE)=0.000 E(IMPR)=7.375 E(VDW )=4.776 E(ELEC)=6.761 | | E(CDIH)=1.213 E(NOE )=6.098 E(PLAN)=2.154 | ------------------------------------------------------------------------------- NBONDS: found 61264 intra-atom interactions NBONDS: found 61302 intra-atom interactions NBONDS: found 61308 intra-atom interactions NBONDS: found 61351 intra-atom interactions NBONDS: found 61447 intra-atom interactions NBONDS: found 61475 intra-atom interactions --------------- step= 17750 at 8.87500 ps -------------------------------- | E(kin)+E(total)=885.938 E(kin)=617.789 temperature=306.140 | | Etotal =268.149 grad(E)=67.643 E(BOND)=195.680 E(ANGL)=358.823 | | E(DIHE)=0.000 E(IMPR)=95.714 E(VDW )=-288.721 E(ELEC)=-141.792 | | E(CDIH)=0.251 E(NOE )=34.748 E(PLAN)=13.446 | ------------------------------------------------------------------------------- NBONDS: found 61580 intra-atom interactions NBONDS: found 61536 intra-atom interactions NBONDS: found 61509 intra-atom interactions NBONDS: found 61508 intra-atom interactions NBONDS: found 61466 intra-atom interactions NBONDS: found 61484 intra-atom interactions NBONDS: found 61525 intra-atom interactions --------------- step= 18000 at 9.00000 ps -------------------------------- | E(kin)+E(total)=885.272 E(kin)=625.893 temperature=310.156 | | Etotal =259.379 grad(E)=67.685 E(BOND)=222.922 E(ANGL)=315.493 | | E(DIHE)=0.000 E(IMPR)=97.796 E(VDW )=-278.738 E(ELEC)=-135.108 | | E(CDIH)=0.796 E(NOE )=24.550 E(PLAN)=11.667 | ------------------------------------------------------------------------------- NBONDS: found 61518 intra-atom interactions NBONDS: found 61447 intra-atom interactions NBONDS: found 61431 intra-atom interactions NBONDS: found 61405 intra-atom interactions NBONDS: found 61369 intra-atom interactions NBONDS: found 61348 intra-atom interactions NBONDS: found 61398 intra-atom interactions --------------- step= 18250 at 9.12500 ps -------------------------------- | E(kin)+E(total)=897.201 E(kin)=600.720 temperature=297.682 | | Etotal =296.481 grad(E)=72.336 E(BOND)=234.847 E(ANGL)=334.175 | | E(DIHE)=0.000 E(IMPR)=102.566 E(VDW )=-289.514 E(ELEC)=-135.724 | | E(CDIH)=0.323 E(NOE )=34.936 E(PLAN)=14.871 | ------------------------------------------------------------------------------- NBONDS: found 61433 intra-atom interactions NBONDS: found 61502 intra-atom interactions NBONDS: found 61734 intra-atom interactions NBONDS: found 61806 intra-atom interactions NBONDS: found 61898 intra-atom interactions NBONDS: found 61913 intra-atom interactions --------------- step= 18500 at 9.25000 ps -------------------------------- | E(kin)+E(total)=880.953 E(kin)=629.093 temperature=311.742 | | Etotal =251.860 grad(E)=67.820 E(BOND)=199.806 E(ANGL)=356.056 | | E(DIHE)=0.000 E(IMPR)=85.004 E(VDW )=-288.137 E(ELEC)=-140.046 | | E(CDIH)=2.108 E(NOE )=24.445 E(PLAN)=12.624 | ------------------------------------------------------------------------------- NBONDS: found 61981 intra-atom interactions NBONDS: found 62028 intra-atom interactions NBONDS: found 62041 intra-atom interactions NBONDS: found 62086 intra-atom interactions NBONDS: found 62053 intra-atom interactions NBONDS: found 62056 intra-atom interactions NBONDS: found 62003 intra-atom interactions NBONDS: found 62015 intra-atom interactions --------------- step= 18750 at 9.37500 ps -------------------------------- | E(kin)+E(total)=886.808 E(kin)=606.076 temperature=300.336 | | Etotal =280.732 grad(E)=68.572 E(BOND)=215.273 E(ANGL)=354.719 | | E(DIHE)=0.000 E(IMPR)=90.496 E(VDW )=-293.769 E(ELEC)=-141.874 | | E(CDIH)=0.865 E(NOE )=41.756 E(PLAN)=13.266 | ------------------------------------------------------------------------------- NBONDS: found 62051 intra-atom interactions NBONDS: found 62028 intra-atom interactions NBONDS: found 62083 intra-atom interactions NBONDS: found 62048 intra-atom interactions NBONDS: found 62065 intra-atom interactions NBONDS: found 62100 intra-atom interactions NBONDS: found 62117 intra-atom interactions --------------- step= 19000 at 9.50000 ps -------------------------------- | E(kin)+E(total)=884.556 E(kin)=607.181 temperature=300.884 | | Etotal =277.375 grad(E)=68.652 E(BOND)=208.126 E(ANGL)=346.176 | | E(DIHE)=0.000 E(IMPR)=95.736 E(VDW )=-290.717 E(ELEC)=-132.782 | | E(CDIH)=2.318 E(NOE )=32.766 E(PLAN)=15.752 | ------------------------------------------------------------------------------- NBONDS: found 62150 intra-atom interactions NBONDS: found 62052 intra-atom interactions NBONDS: found 62084 intra-atom interactions NBONDS: found 62081 intra-atom interactions NBONDS: found 61990 intra-atom interactions NBONDS: found 62023 intra-atom interactions NBONDS: found 61976 intra-atom interactions NBONDS: found 61987 intra-atom interactions --------------- step= 19250 at 9.62500 ps -------------------------------- | E(kin)+E(total)=881.980 E(kin)=594.559 temperature=294.629 | | Etotal =287.421 grad(E)=71.653 E(BOND)=216.965 E(ANGL)=351.557 | | E(DIHE)=0.000 E(IMPR)=102.275 E(VDW )=-286.435 E(ELEC)=-137.087 | | E(CDIH)=0.593 E(NOE )=24.581 E(PLAN)=14.972 | ------------------------------------------------------------------------------- NBONDS: found 61998 intra-atom interactions NBONDS: found 61967 intra-atom interactions NBONDS: found 61847 intra-atom interactions NBONDS: found 61787 intra-atom interactions NBONDS: found 61707 intra-atom interactions NBONDS: found 61722 intra-atom interactions --------------- step= 19500 at 9.75000 ps -------------------------------- | E(kin)+E(total)=870.192 E(kin)=598.108 temperature=296.387 | | Etotal =272.084 grad(E)=69.318 E(BOND)=206.685 E(ANGL)=344.159 | | E(DIHE)=0.000 E(IMPR)=90.436 E(VDW )=-286.162 E(ELEC)=-141.253 | | E(CDIH)=2.750 E(NOE )=38.495 E(PLAN)=16.974 | ------------------------------------------------------------------------------- NBONDS: found 61715 intra-atom interactions NBONDS: found 61709 intra-atom interactions NBONDS: found 61689 intra-atom interactions NBONDS: found 61669 intra-atom interactions NBONDS: found 61591 intra-atom interactions NBONDS: found 61561 intra-atom interactions --------------- step= 19750 at 9.87500 ps -------------------------------- | E(kin)+E(total)=888.363 E(kin)=614.319 temperature=304.421 | | Etotal =274.043 grad(E)=69.116 E(BOND)=226.123 E(ANGL)=339.769 | | E(DIHE)=0.000 E(IMPR)=86.176 E(VDW )=-287.489 E(ELEC)=-134.418 | | E(CDIH)=0.739 E(NOE )=24.208 E(PLAN)=18.937 | ------------------------------------------------------------------------------- NBONDS: found 61642 intra-atom interactions NBONDS: found 61611 intra-atom interactions NBONDS: found 61644 intra-atom interactions NBONDS: found 61580 intra-atom interactions NBONDS: found 61611 intra-atom interactions NBONDS: found 61654 intra-atom interactions NBONDS: found 61575 intra-atom interactions NBONDS: found 61545 intra-atom interactions --------------- step= 20000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=898.964 E(kin)=597.045 temperature=295.861 | | Etotal =301.919 grad(E)=72.815 E(BOND)=217.275 E(ANGL)=346.478 | | E(DIHE)=0.000 E(IMPR)=104.501 E(VDW )=-290.186 E(ELEC)=-129.610 | | E(CDIH)=0.099 E(NOE )=41.353 E(PLAN)=12.009 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=887.759 E(kin)=605.492 temperature=300.047 | | Etotal =282.268 grad(E)=69.456 E(BOND)=217.447 E(ANGL)=344.352 | | E(DIHE)=0.000 E(IMPR)=93.776 E(VDW )=-287.136 E(ELEC)=-137.974 | | E(CDIH)=1.386 E(NOE )=35.141 E(PLAN)=15.277 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=7.647 E(kin)=12.786 temperature=6.336 | | Etotal =14.479 grad(E)=1.627 E(BOND)=10.161 E(ANGL)=11.561 | | E(DIHE)=0.000 E(IMPR)=6.892 E(VDW )=4.415 E(ELEC)=3.084 | | E(CDIH)=1.011 E(NOE )=4.857 E(PLAN)=2.080 | ------------------------------------------------------------------------------- --------------- averages for last 20000 steps ----------------------------- | E(kin)+E(total)=882.547 E(kin)=605.209 temperature=299.906 | | Etotal =277.338 grad(E)=67.465 E(BOND)=209.349 E(ANGL)=341.421 | | E(DIHE)=0.000 E(IMPR)=90.569 E(VDW )=-284.764 E(ELEC)=-136.637 | | E(CDIH)=1.583 E(NOE )=40.198 E(PLAN)=15.619 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 20000 steps ----------------------- | E(kin)+E(total)=16.828 E(kin)=13.858 temperature=6.867 | | Etotal =17.581 grad(E)=2.389 E(BOND)=11.732 E(ANGL)=12.156 | | E(DIHE)=0.000 E(IMPR)=7.416 E(VDW )=4.817 E(ELEC)=6.438 | | E(CDIH)=1.192 E(NOE )=6.256 E(PLAN)=2.148 | ------------------------------------------------------------------------------- NBONDS: found 61561 intra-atom interactions NBONDS: found 61528 intra-atom interactions NBONDS: found 61485 intra-atom interactions NBONDS: found 61447 intra-atom interactions NBONDS: found 61415 intra-atom interactions NBONDS: found 61395 intra-atom interactions NBONDS: found 61394 intra-atom interactions --------------- step= 20250 at 10.12500 ps -------------------------------- | E(kin)+E(total)=874.655 E(kin)=608.745 temperature=301.659 | | Etotal =265.910 grad(E)=67.946 E(BOND)=213.036 E(ANGL)=346.229 | | E(DIHE)=0.000 E(IMPR)=84.809 E(VDW )=-295.006 E(ELEC)=-139.759 | | E(CDIH)=0.845 E(NOE )=42.770 E(PLAN)=12.985 | ------------------------------------------------------------------------------- NBONDS: found 61418 intra-atom interactions NBONDS: found 61363 intra-atom interactions NBONDS: found 61451 intra-atom interactions NBONDS: found 61501 intra-atom interactions NBONDS: found 61516 intra-atom interactions NBONDS: found 61533 intra-atom interactions NBONDS: found 61545 intra-atom interactions --------------- step= 20500 at 10.25000 ps -------------------------------- | E(kin)+E(total)=885.860 E(kin)=612.512 temperature=303.526 | | Etotal =273.347 grad(E)=68.164 E(BOND)=205.955 E(ANGL)=338.321 | | E(DIHE)=0.000 E(IMPR)=90.663 E(VDW )=-279.287 E(ELEC)=-144.370 | | E(CDIH)=0.192 E(NOE )=45.559 E(PLAN)=16.314 | ------------------------------------------------------------------------------- NBONDS: found 61442 intra-atom interactions NBONDS: found 61437 intra-atom interactions NBONDS: found 61389 intra-atom interactions NBONDS: found 61419 intra-atom interactions NBONDS: found 61384 intra-atom interactions NBONDS: found 61386 intra-atom interactions NBONDS: found 61433 intra-atom interactions --------------- step= 20750 at 10.37500 ps -------------------------------- | E(kin)+E(total)=887.608 E(kin)=616.084 temperature=305.296 | | Etotal =271.524 grad(E)=67.151 E(BOND)=213.466 E(ANGL)=342.871 | | E(DIHE)=0.000 E(IMPR)=91.223 E(VDW )=-284.265 E(ELEC)=-143.033 | | E(CDIH)=0.618 E(NOE )=30.185 E(PLAN)=20.459 | ------------------------------------------------------------------------------- NBONDS: found 61411 intra-atom interactions NBONDS: found 61398 intra-atom interactions NBONDS: found 61343 intra-atom interactions NBONDS: found 61281 intra-atom interactions NBONDS: found 61279 intra-atom interactions NBONDS: found 61227 intra-atom interactions NBONDS: found 61195 intra-atom interactions NBONDS: found 61221 intra-atom interactions --------------- step= 21000 at 10.50000 ps -------------------------------- | E(kin)+E(total)=896.811 E(kin)=597.826 temperature=296.248 | | Etotal =298.985 grad(E)=71.692 E(BOND)=223.151 E(ANGL)=345.411 | | E(DIHE)=0.000 E(IMPR)=92.815 E(VDW )=-277.970 E(ELEC)=-133.873 | | E(CDIH)=0.490 E(NOE )=30.282 E(PLAN)=18.679 | ------------------------------------------------------------------------------- NBONDS: found 61276 intra-atom interactions NBONDS: found 61367 intra-atom interactions NBONDS: found 61345 intra-atom interactions NBONDS: found 61336 intra-atom interactions NBONDS: found 61304 intra-atom interactions NBONDS: found 61212 intra-atom interactions NBONDS: found 61162 intra-atom interactions --------------- step= 21250 at 10.62500 ps -------------------------------- | E(kin)+E(total)=891.113 E(kin)=582.605 temperature=288.705 | | Etotal =308.508 grad(E)=71.249 E(BOND)=232.159 E(ANGL)=341.818 | | E(DIHE)=0.000 E(IMPR)=102.140 E(VDW )=-286.377 E(ELEC)=-134.188 | | E(CDIH)=2.447 E(NOE )=37.036 E(PLAN)=13.473 | ------------------------------------------------------------------------------- NBONDS: found 61135 intra-atom interactions NBONDS: found 61036 intra-atom interactions NBONDS: found 60991 intra-atom interactions NBONDS: found 60921 intra-atom interactions NBONDS: found 60844 intra-atom interactions NBONDS: found 60748 intra-atom interactions NBONDS: found 60721 intra-atom interactions --------------- step= 21500 at 10.75000 ps -------------------------------- | E(kin)+E(total)=885.776 E(kin)=604.731 temperature=299.669 | | Etotal =281.045 grad(E)=67.587 E(BOND)=214.323 E(ANGL)=339.109 | | E(DIHE)=0.000 E(IMPR)=100.192 E(VDW )=-283.946 E(ELEC)=-143.904 | | E(CDIH)=3.544 E(NOE )=37.606 E(PLAN)=14.121 | ------------------------------------------------------------------------------- NBONDS: found 60723 intra-atom interactions NBONDS: found 60709 intra-atom interactions NBONDS: found 60729 intra-atom interactions NBONDS: found 60793 intra-atom interactions NBONDS: found 60817 intra-atom interactions NBONDS: found 60947 intra-atom interactions --------------- step= 21750 at 10.87500 ps -------------------------------- | E(kin)+E(total)=888.797 E(kin)=608.426 temperature=301.501 | | Etotal =280.371 grad(E)=69.195 E(BOND)=218.610 E(ANGL)=347.869 | | E(DIHE)=0.000 E(IMPR)=93.249 E(VDW )=-283.405 E(ELEC)=-142.174 | | E(CDIH)=2.140 E(NOE )=28.113 E(PLAN)=15.968 | ------------------------------------------------------------------------------- NBONDS: found 61012 intra-atom interactions NBONDS: found 61050 intra-atom interactions NBONDS: found 61036 intra-atom interactions NBONDS: found 61050 intra-atom interactions NBONDS: found 61061 intra-atom interactions NBONDS: found 61112 intra-atom interactions --------------- step= 22000 at 11.00000 ps -------------------------------- | E(kin)+E(total)=899.338 E(kin)=626.246 temperature=310.331 | | Etotal =273.092 grad(E)=68.407 E(BOND)=245.134 E(ANGL)=329.139 | | E(DIHE)=0.000 E(IMPR)=75.559 E(VDW )=-285.690 E(ELEC)=-138.434 | | E(CDIH)=3.390 E(NOE )=26.340 E(PLAN)=17.654 | ------------------------------------------------------------------------------- NBONDS: found 61076 intra-atom interactions NBONDS: found 61063 intra-atom interactions NBONDS: found 61095 intra-atom interactions NBONDS: found 61150 intra-atom interactions NBONDS: found 61251 intra-atom interactions NBONDS: found 61344 intra-atom interactions --------------- step= 22250 at 11.12500 ps -------------------------------- | E(kin)+E(total)=900.809 E(kin)=631.347 temperature=312.859 | | Etotal =269.462 grad(E)=65.868 E(BOND)=226.445 E(ANGL)=333.424 | | E(DIHE)=0.000 E(IMPR)=82.345 E(VDW )=-289.845 E(ELEC)=-133.677 | | E(CDIH)=3.654 E(NOE )=31.531 E(PLAN)=15.584 | ------------------------------------------------------------------------------- NBONDS: found 61447 intra-atom interactions NBONDS: found 61545 intra-atom interactions NBONDS: found 61539 intra-atom interactions NBONDS: found 61584 intra-atom interactions NBONDS: found 61543 intra-atom interactions NBONDS: found 61573 intra-atom interactions NBONDS: found 61600 intra-atom interactions NBONDS: found 61624 intra-atom interactions --------------- step= 22500 at 11.25000 ps -------------------------------- | E(kin)+E(total)=880.135 E(kin)=595.248 temperature=294.971 | | Etotal =284.887 grad(E)=67.515 E(BOND)=212.617 E(ANGL)=357.715 | | E(DIHE)=0.000 E(IMPR)=96.202 E(VDW )=-292.128 E(ELEC)=-136.621 | | E(CDIH)=1.836 E(NOE )=33.059 E(PLAN)=12.207 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=890.133 E(kin)=605.555 temperature=300.078 | | Etotal =284.578 grad(E)=69.386 E(BOND)=220.398 E(ANGL)=342.258 | | E(DIHE)=0.000 E(IMPR)=91.819 E(VDW )=-284.569 E(ELEC)=-138.271 | | E(CDIH)=1.507 E(NOE )=35.710 E(PLAN)=15.724 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.131 E(kin)=12.658 temperature=6.273 | | Etotal =15.177 grad(E)=1.496 E(BOND)=10.024 E(ANGL)=11.224 | | E(DIHE)=0.000 E(IMPR)=6.399 E(VDW )=4.291 E(ELEC)=5.394 | | E(CDIH)=1.245 E(NOE )=4.705 E(PLAN)=2.159 | ------------------------------------------------------------------------------- --------------- averages for last 22500 steps ----------------------------- | E(kin)+E(total)=883.390 E(kin)=605.247 temperature=299.926 | | Etotal =278.142 grad(E)=67.678 E(BOND)=210.576 E(ANGL)=341.514 | | E(DIHE)=0.000 E(IMPR)=90.707 E(VDW )=-284.742 E(ELEC)=-136.819 | | E(CDIH)=1.574 E(NOE )=39.700 E(PLAN)=15.631 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 22500 steps ----------------------- | E(kin)+E(total)=16.330 E(kin)=13.731 temperature=6.804 | | Etotal =17.479 grad(E)=2.385 E(BOND)=12.065 E(ANGL)=12.059 | | E(DIHE)=0.000 E(IMPR)=7.321 E(VDW )=4.762 E(ELEC)=6.351 | | E(CDIH)=1.198 E(NOE )=6.264 E(PLAN)=2.150 | ------------------------------------------------------------------------------- NBONDS: found 61603 intra-atom interactions NBONDS: found 61643 intra-atom interactions NBONDS: found 61638 intra-atom interactions NBONDS: found 61627 intra-atom interactions NBONDS: found 61601 intra-atom interactions NBONDS: found 61599 intra-atom interactions NBONDS: found 61533 intra-atom interactions NBONDS: found 61534 intra-atom interactions NBONDS: found 61551 intra-atom interactions NBONDS: found 61575 intra-atom interactions --------------- step= 22750 at 11.37500 ps -------------------------------- | E(kin)+E(total)=903.401 E(kin)=622.732 temperature=308.590 | | Etotal =280.669 grad(E)=68.803 E(BOND)=207.694 E(ANGL)=348.895 | | E(DIHE)=0.000 E(IMPR)=96.753 E(VDW )=-289.092 E(ELEC)=-135.999 | | E(CDIH)=0.126 E(NOE )=36.311 E(PLAN)=15.982 | ------------------------------------------------------------------------------- NBONDS: found 61588 intra-atom interactions NBONDS: found 61579 intra-atom interactions NBONDS: found 61598 intra-atom interactions NBONDS: found 61706 intra-atom interactions NBONDS: found 61830 intra-atom interactions NBONDS: found 61820 intra-atom interactions NBONDS: found 61799 intra-atom interactions NBONDS: found 61823 intra-atom interactions --------------- step= 23000 at 11.50000 ps -------------------------------- | E(kin)+E(total)=876.306 E(kin)=623.450 temperature=308.946 | | Etotal =252.856 grad(E)=66.567 E(BOND)=221.340 E(ANGL)=331.745 | | E(DIHE)=0.000 E(IMPR)=85.987 E(VDW )=-293.546 E(ELEC)=-143.452 | | E(CDIH)=1.177 E(NOE )=33.504 E(PLAN)=16.099 | ------------------------------------------------------------------------------- NBONDS: found 61860 intra-atom interactions NBONDS: found 61895 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.47 A apart NBONDS: found 61977 intra-atom interactions NBONDS: found 61973 intra-atom interactions NBONDS: found 62107 intra-atom interactions NBONDS: found 62176 intra-atom interactions --------------- step= 23250 at 11.62500 ps -------------------------------- | E(kin)+E(total)=865.295 E(kin)=614.779 temperature=304.649 | | Etotal =250.515 grad(E)=67.891 E(BOND)=220.285 E(ANGL)=330.524 | | E(DIHE)=0.000 E(IMPR)=79.938 E(VDW )=-290.734 E(ELEC)=-135.729 | | E(CDIH)=2.501 E(NOE )=28.334 E(PLAN)=15.396 | ------------------------------------------------------------------------------- NBONDS: found 62228 intra-atom interactions NBONDS: found 62224 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -13 -ADE -H62 " only 1.47 A apart NBONDS: found 62210 intra-atom interactions NBONDS: found 62238 intra-atom interactions NBONDS: found 62249 intra-atom interactions NBONDS: found 62233 intra-atom interactions NBONDS: found 62261 intra-atom interactions --------------- step= 23500 at 11.75000 ps -------------------------------- | E(kin)+E(total)=875.947 E(kin)=605.788 temperature=300.193 | | Etotal =270.159 grad(E)=69.409 E(BOND)=214.255 E(ANGL)=337.456 | | E(DIHE)=0.000 E(IMPR)=95.944 E(VDW )=-284.625 E(ELEC)=-140.675 | | E(CDIH)=1.483 E(NOE )=28.919 E(PLAN)=17.402 | ------------------------------------------------------------------------------- NBONDS: found 62204 intra-atom interactions NBONDS: found 62148 intra-atom interactions NBONDS: found 62058 intra-atom interactions NBONDS: found 62023 intra-atom interactions NBONDS: found 61927 intra-atom interactions NBONDS: found 61911 intra-atom interactions --------------- step= 23750 at 11.87500 ps -------------------------------- | E(kin)+E(total)=905.064 E(kin)=599.964 temperature=297.308 | | Etotal =305.100 grad(E)=71.568 E(BOND)=221.038 E(ANGL)=344.229 | | E(DIHE)=0.000 E(IMPR)=100.593 E(VDW )=-285.536 E(ELEC)=-128.616 | | E(CDIH)=5.094 E(NOE )=33.446 E(PLAN)=14.854 | ------------------------------------------------------------------------------- NBONDS: found 61864 intra-atom interactions NBONDS: found 61852 intra-atom interactions NBONDS: found 61884 intra-atom interactions NBONDS: found 61860 intra-atom interactions NBONDS: found 61851 intra-atom interactions NBONDS: found 61855 intra-atom interactions NBONDS: found 61717 intra-atom interactions --------------- step= 24000 at 12.00000 ps -------------------------------- | E(kin)+E(total)=897.465 E(kin)=602.562 temperature=298.595 | | Etotal =294.903 grad(E)=69.313 E(BOND)=222.499 E(ANGL)=336.787 | | E(DIHE)=0.000 E(IMPR)=106.748 E(VDW )=-285.985 E(ELEC)=-137.363 | | E(CDIH)=1.799 E(NOE )=34.253 E(PLAN)=16.163 | ------------------------------------------------------------------------------- NBONDS: found 61514 intra-atom interactions NBONDS: found 61363 intra-atom interactions NBONDS: found 61306 intra-atom interactions NBONDS: found 61289 intra-atom interactions NBONDS: found 61207 intra-atom interactions --------------- step= 24250 at 12.12500 ps -------------------------------- | E(kin)+E(total)=914.986 E(kin)=584.286 temperature=289.538 | | Etotal =330.700 grad(E)=70.950 E(BOND)=222.285 E(ANGL)=368.346 | | E(DIHE)=0.000 E(IMPR)=111.662 E(VDW )=-287.290 E(ELEC)=-138.244 | | E(CDIH)=3.838 E(NOE )=36.103 E(PLAN)=14.001 | ------------------------------------------------------------------------------- NBONDS: found 61227 intra-atom interactions NBONDS: found 61239 intra-atom interactions NBONDS: found 61285 intra-atom interactions NBONDS: found 61339 intra-atom interactions NBONDS: found 61392 intra-atom interactions NBONDS: found 61378 intra-atom interactions NBONDS: found 61341 intra-atom interactions --------------- step= 24500 at 12.25000 ps -------------------------------- | E(kin)+E(total)=893.294 E(kin)=615.140 temperature=304.828 | | Etotal =278.154 grad(E)=71.059 E(BOND)=219.669 E(ANGL)=333.027 | | E(DIHE)=0.000 E(IMPR)=99.067 E(VDW )=-280.761 E(ELEC)=-141.968 | | E(CDIH)=0.001 E(NOE )=31.878 E(PLAN)=17.241 | ------------------------------------------------------------------------------- NBONDS: found 61337 intra-atom interactions NBONDS: found 61358 intra-atom interactions NBONDS: found 61374 intra-atom interactions NBONDS: found 61372 intra-atom interactions NBONDS: found 61375 intra-atom interactions NBONDS: found 61430 intra-atom interactions NBONDS: found 61440 intra-atom interactions --------------- step= 24750 at 12.37500 ps -------------------------------- | E(kin)+E(total)=889.939 E(kin)=601.592 temperature=298.114 | | Etotal =288.347 grad(E)=67.167 E(BOND)=231.077 E(ANGL)=334.447 | | E(DIHE)=0.000 E(IMPR)=91.854 E(VDW )=-285.431 E(ELEC)=-135.605 | | E(CDIH)=0.057 E(NOE )=38.583 E(PLAN)=13.366 | ------------------------------------------------------------------------------- NBONDS: found 61459 intra-atom interactions NBONDS: found 61501 intra-atom interactions NBONDS: found 61495 intra-atom interactions NBONDS: found 61582 intra-atom interactions NBONDS: found 61624 intra-atom interactions NBONDS: found 61665 intra-atom interactions NBONDS: found 61681 intra-atom interactions NBONDS: found 61675 intra-atom interactions --------------- step= 25000 at 12.50000 ps -------------------------------- | E(kin)+E(total)=893.056 E(kin)=611.858 temperature=303.201 | | Etotal =281.198 grad(E)=67.823 E(BOND)=225.827 E(ANGL)=335.877 | | E(DIHE)=0.000 E(IMPR)=90.007 E(VDW )=-280.198 E(ELEC)=-138.253 | | E(CDIH)=3.259 E(NOE )=31.054 E(PLAN)=13.624 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=888.193 E(kin)=605.448 temperature=300.025 | | Etotal =282.745 grad(E)=69.042 E(BOND)=220.241 E(ANGL)=340.028 | | E(DIHE)=0.000 E(IMPR)=93.416 E(VDW )=-286.556 E(ELEC)=-137.648 | | E(CDIH)=1.412 E(NOE )=36.523 E(PLAN)=15.329 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.980 E(kin)=12.798 temperature=6.342 | | Etotal =15.264 grad(E)=1.545 E(BOND)=9.867 E(ANGL)=11.063 | | E(DIHE)=0.000 E(IMPR)=7.009 E(VDW )=4.340 E(ELEC)=4.096 | | E(CDIH)=1.143 E(NOE )=5.069 E(PLAN)=1.812 | ------------------------------------------------------------------------------- --------------- averages for last 25000 steps ----------------------------- | E(kin)+E(total)=883.870 E(kin)=605.268 temperature=299.935 | | Etotal =278.603 grad(E)=67.815 E(BOND)=211.543 E(ANGL)=341.365 | | E(DIHE)=0.000 E(IMPR)=90.978 E(VDW )=-284.923 E(ELEC)=-136.902 | | E(CDIH)=1.558 E(NOE )=39.382 E(PLAN)=15.601 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 25000 steps ----------------------- | E(kin)+E(total)=15.816 E(kin)=13.640 temperature=6.759 | | Etotal =17.325 grad(E)=2.350 E(BOND)=12.213 E(ANGL)=11.971 | | E(DIHE)=0.000 E(IMPR)=7.335 E(VDW )=4.752 E(ELEC)=6.168 | | E(CDIH)=1.194 E(NOE )=6.229 E(PLAN)=2.120 | ------------------------------------------------------------------------------- NBONDS: found 61662 intra-atom interactions NBONDS: found 61708 intra-atom interactions NBONDS: found 61745 intra-atom interactions NBONDS: found 61773 intra-atom interactions NBONDS: found 61733 intra-atom interactions NBONDS: found 61753 intra-atom interactions NBONDS: found 61796 intra-atom interactions NBONDS: found 61800 intra-atom interactions --------------- step= 25250 at 12.62500 ps -------------------------------- | E(kin)+E(total)=886.006 E(kin)=589.213 temperature=291.980 | | Etotal =296.793 grad(E)=70.643 E(BOND)=224.425 E(ANGL)=357.158 | | E(DIHE)=0.000 E(IMPR)=95.972 E(VDW )=-286.214 E(ELEC)=-147.402 | | E(CDIH)=1.228 E(NOE )=41.034 E(PLAN)=10.591 | ------------------------------------------------------------------------------- NBONDS: found 61786 intra-atom interactions NBONDS: found 61784 intra-atom interactions NBONDS: found 61763 intra-atom interactions NBONDS: found 61752 intra-atom interactions NBONDS: found 61720 intra-atom interactions NBONDS: found 61736 intra-atom interactions NBONDS: found 61699 intra-atom interactions --------------- step= 25500 at 12.75000 ps -------------------------------- | E(kin)+E(total)=887.890 E(kin)=583.148 temperature=288.975 | | Etotal =304.742 grad(E)=69.755 E(BOND)=223.198 E(ANGL)=342.475 | | E(DIHE)=0.000 E(IMPR)=111.870 E(VDW )=-284.757 E(ELEC)=-141.665 | | E(CDIH)=2.333 E(NOE )=36.268 E(PLAN)=15.020 | ------------------------------------------------------------------------------- NBONDS: found 61724 intra-atom interactions NBONDS: found 61740 intra-atom interactions NBONDS: found 61739 intra-atom interactions NBONDS: found 61783 intra-atom interactions NBONDS: found 61757 intra-atom interactions NBONDS: found 61762 intra-atom interactions NBONDS: found 61778 intra-atom interactions NBONDS: found 61789 intra-atom interactions --------------- step= 25750 at 12.87500 ps -------------------------------- | E(kin)+E(total)=875.226 E(kin)=585.827 temperature=290.302 | | Etotal =289.399 grad(E)=72.793 E(BOND)=226.721 E(ANGL)=350.043 | | E(DIHE)=0.000 E(IMPR)=94.431 E(VDW )=-286.852 E(ELEC)=-150.566 | | E(CDIH)=2.973 E(NOE )=35.077 E(PLAN)=17.572 | ------------------------------------------------------------------------------- NBONDS: found 61776 intra-atom interactions NBONDS: found 61804 intra-atom interactions NBONDS: found 61774 intra-atom interactions NBONDS: found 61781 intra-atom interactions NBONDS: found 61802 intra-atom interactions NBONDS: found 61835 intra-atom interactions NBONDS: found 61801 intra-atom interactions --------------- step= 26000 at 13.00000 ps -------------------------------- | E(kin)+E(total)=889.009 E(kin)=625.492 temperature=309.957 | | Etotal =263.518 grad(E)=65.987 E(BOND)=210.803 E(ANGL)=345.620 | | E(DIHE)=0.000 E(IMPR)=82.940 E(VDW )=-288.880 E(ELEC)=-140.240 | | E(CDIH)=0.848 E(NOE )=37.243 E(PLAN)=15.184 | ------------------------------------------------------------------------------- NBONDS: found 61831 intra-atom interactions NBONDS: found 61825 intra-atom interactions NBONDS: found 61820 intra-atom interactions NBONDS: found 61880 intra-atom interactions NBONDS: found 61923 intra-atom interactions NBONDS: found 61940 intra-atom interactions NBONDS: found 61942 intra-atom interactions NBONDS: found 61963 intra-atom interactions --------------- step= 26250 at 13.12500 ps -------------------------------- | E(kin)+E(total)=892.771 E(kin)=610.800 temperature=302.677 | | Etotal =281.971 grad(E)=68.803 E(BOND)=219.710 E(ANGL)=347.693 | | E(DIHE)=0.000 E(IMPR)=95.616 E(VDW )=-287.224 E(ELEC)=-142.690 | | E(CDIH)=0.375 E(NOE )=34.830 E(PLAN)=13.662 | ------------------------------------------------------------------------------- NBONDS: found 61999 intra-atom interactions NBONDS: found 61973 intra-atom interactions NBONDS: found 61963 intra-atom interactions NBONDS: found 61849 intra-atom interactions NBONDS: found 61845 intra-atom interactions NBONDS: found 61797 intra-atom interactions NBONDS: found 61744 intra-atom interactions NBONDS: found 61712 intra-atom interactions --------------- step= 26500 at 13.25000 ps -------------------------------- | E(kin)+E(total)=897.832 E(kin)=625.732 temperature=310.077 | | Etotal =272.100 grad(E)=69.528 E(BOND)=193.191 E(ANGL)=358.320 | | E(DIHE)=0.000 E(IMPR)=97.748 E(VDW )=-287.097 E(ELEC)=-146.428 | | E(CDIH)=0.923 E(NOE )=38.249 E(PLAN)=17.192 | ------------------------------------------------------------------------------- NBONDS: found 61632 intra-atom interactions NBONDS: found 61620 intra-atom interactions NBONDS: found 61563 intra-atom interactions NBONDS: found 61525 intra-atom interactions NBONDS: found 61510 intra-atom interactions NBONDS: found 61473 intra-atom interactions NBONDS: found 61469 intra-atom interactions NBONDS: found 61455 intra-atom interactions --------------- step= 26750 at 13.37500 ps -------------------------------- | E(kin)+E(total)=887.277 E(kin)=602.575 temperature=298.601 | | Etotal =284.702 grad(E)=70.354 E(BOND)=228.371 E(ANGL)=345.200 | | E(DIHE)=0.000 E(IMPR)=95.085 E(VDW )=-294.087 E(ELEC)=-142.954 | | E(CDIH)=1.748 E(NOE )=37.548 E(PLAN)=13.791 | ------------------------------------------------------------------------------- NBONDS: found 61479 intra-atom interactions NBONDS: found 61499 intra-atom interactions NBONDS: found 61483 intra-atom interactions NBONDS: found 61577 intra-atom interactions NBONDS: found 61621 intra-atom interactions NBONDS: found 61660 intra-atom interactions NBONDS: found 61612 intra-atom interactions --------------- step= 27000 at 13.50000 ps -------------------------------- | E(kin)+E(total)=892.451 E(kin)=615.555 temperature=305.034 | | Etotal =276.895 grad(E)=73.267 E(BOND)=222.332 E(ANGL)=343.605 | | E(DIHE)=0.000 E(IMPR)=99.412 E(VDW )=-285.341 E(ELEC)=-146.022 | | E(CDIH)=0.612 E(NOE )=26.586 E(PLAN)=15.711 | ------------------------------------------------------------------------------- NBONDS: found 61534 intra-atom interactions NBONDS: found 61468 intra-atom interactions NBONDS: found 61383 intra-atom interactions NBONDS: found 61295 intra-atom interactions NBONDS: found 61278 intra-atom interactions NBONDS: found 61284 intra-atom interactions NBONDS: found 61291 intra-atom interactions --------------- step= 27250 at 13.62500 ps -------------------------------- | E(kin)+E(total)=892.587 E(kin)=613.292 temperature=303.912 | | Etotal =279.295 grad(E)=72.165 E(BOND)=232.676 E(ANGL)=341.112 | | E(DIHE)=0.000 E(IMPR)=86.423 E(VDW )=-286.889 E(ELEC)=-141.247 | | E(CDIH)=1.204 E(NOE )=27.882 E(PLAN)=18.132 | ------------------------------------------------------------------------------- NBONDS: found 61309 intra-atom interactions NBONDS: found 61383 intra-atom interactions NBONDS: found 61422 intra-atom interactions NBONDS: found 61412 intra-atom interactions NBONDS: found 61371 intra-atom interactions NBONDS: found 61317 intra-atom interactions NBONDS: found 61219 intra-atom interactions --------------- step= 27500 at 13.75000 ps -------------------------------- | E(kin)+E(total)=887.177 E(kin)=610.343 temperature=302.451 | | Etotal =276.834 grad(E)=70.540 E(BOND)=232.800 E(ANGL)=335.770 | | E(DIHE)=0.000 E(IMPR)=92.972 E(VDW )=-284.161 E(ELEC)=-149.049 | | E(CDIH)=0.955 E(NOE )=31.858 E(PLAN)=15.689 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=885.558 E(kin)=605.519 temperature=300.060 | | Etotal =280.039 grad(E)=70.034 E(BOND)=220.357 E(ANGL)=344.141 | | E(DIHE)=0.000 E(IMPR)=93.722 E(VDW )=-288.021 E(ELEC)=-143.101 | | E(CDIH)=1.474 E(NOE )=35.796 E(PLAN)=15.670 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.271 E(kin)=12.595 temperature=6.241 | | Etotal =14.720 grad(E)=1.708 E(BOND)=9.531 E(ANGL)=12.725 | | E(DIHE)=0.000 E(IMPR)=6.809 E(VDW )=3.688 E(ELEC)=3.984 | | E(CDIH)=1.107 E(NOE )=4.769 E(PLAN)=1.829 | ------------------------------------------------------------------------------- --------------- averages for last 27500 steps ----------------------------- | E(kin)+E(total)=884.024 E(kin)=605.290 temperature=299.947 | | Etotal =278.733 grad(E)=68.016 E(BOND)=212.344 E(ANGL)=341.618 | | E(DIHE)=0.000 E(IMPR)=91.228 E(VDW )=-285.205 E(ELEC)=-137.465 | | E(CDIH)=1.550 E(NOE )=39.056 E(PLAN)=15.607 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 27500 steps ----------------------- | E(kin)+E(total)=15.293 E(kin)=13.549 temperature=6.714 | | Etotal =17.110 grad(E)=2.386 E(BOND)=12.259 E(ANGL)=12.068 | | E(DIHE)=0.000 E(IMPR)=7.332 E(VDW )=4.750 E(ELEC)=6.261 | | E(CDIH)=1.186 E(NOE )=6.197 E(PLAN)=2.096 | ------------------------------------------------------------------------------- NBONDS: found 61188 intra-atom interactions NBONDS: found 61140 intra-atom interactions NBONDS: found 61101 intra-atom interactions NBONDS: found 61088 intra-atom interactions NBONDS: found 61093 intra-atom interactions NBONDS: found 61171 intra-atom interactions NBONDS: found 61162 intra-atom interactions --------------- step= 27750 at 13.87500 ps -------------------------------- | E(kin)+E(total)=896.028 E(kin)=600.516 temperature=297.581 | | Etotal =295.512 grad(E)=69.980 E(BOND)=233.002 E(ANGL)=341.164 | | E(DIHE)=0.000 E(IMPR)=100.201 E(VDW )=-287.505 E(ELEC)=-141.398 | | E(CDIH)=2.189 E(NOE )=32.423 E(PLAN)=15.436 | ------------------------------------------------------------------------------- NBONDS: found 61211 intra-atom interactions NBONDS: found 61244 intra-atom interactions NBONDS: found 61327 intra-atom interactions NBONDS: found 61403 intra-atom interactions NBONDS: found 61440 intra-atom interactions NBONDS: found 61521 intra-atom interactions NBONDS: found 61534 intra-atom interactions NBONDS: found 61572 intra-atom interactions NBONDS: found 61595 intra-atom interactions --------------- step= 28000 at 14.00000 ps -------------------------------- | E(kin)+E(total)=882.273 E(kin)=622.874 temperature=308.660 | | Etotal =259.400 grad(E)=66.927 E(BOND)=209.336 E(ANGL)=335.790 | | E(DIHE)=0.000 E(IMPR)=90.562 E(VDW )=-286.703 E(ELEC)=-141.459 | | E(CDIH)=1.696 E(NOE )=35.843 E(PLAN)=14.334 | ------------------------------------------------------------------------------- NBONDS: found 61619 intra-atom interactions NBONDS: found 61596 intra-atom interactions NBONDS: found 61565 intra-atom interactions NBONDS: found 61568 intra-atom interactions NBONDS: found 61613 intra-atom interactions NBONDS: found 61625 intra-atom interactions NBONDS: found 61614 intra-atom interactions NBONDS: found 61619 intra-atom interactions NBONDS: found 61641 intra-atom interactions --------------- step= 28250 at 14.12500 ps -------------------------------- | E(kin)+E(total)=878.133 E(kin)=581.464 temperature=288.140 | | Etotal =296.668 grad(E)=72.922 E(BOND)=227.357 E(ANGL)=348.267 | | E(DIHE)=0.000 E(IMPR)=102.047 E(VDW )=-288.499 E(ELEC)=-145.827 | | E(CDIH)=1.397 E(NOE )=38.212 E(PLAN)=13.715 | ------------------------------------------------------------------------------- NBONDS: found 61623 intra-atom interactions NBONDS: found 61578 intra-atom interactions NBONDS: found 61552 intra-atom interactions NBONDS: found 61481 intra-atom interactions NBONDS: found 61422 intra-atom interactions NBONDS: found 61448 intra-atom interactions NBONDS: found 61468 intra-atom interactions NBONDS: found 61428 intra-atom interactions --------------- step= 28500 at 14.25000 ps -------------------------------- | E(kin)+E(total)=887.232 E(kin)=616.179 temperature=305.343 | | Etotal =271.053 grad(E)=67.104 E(BOND)=229.292 E(ANGL)=332.618 | | E(DIHE)=0.000 E(IMPR)=87.741 E(VDW )=-283.108 E(ELEC)=-137.669 | | E(CDIH)=2.623 E(NOE )=24.336 E(PLAN)=15.219 | ------------------------------------------------------------------------------- NBONDS: found 61437 intra-atom interactions NBONDS: found 61373 intra-atom interactions NBONDS: found 61440 intra-atom interactions NBONDS: found 61528 intra-atom interactions NBONDS: found 61561 intra-atom interactions NBONDS: found 61618 intra-atom interactions NBONDS: found 61667 intra-atom interactions NBONDS: found 61696 intra-atom interactions NBONDS: found 61734 intra-atom interactions NBONDS: found 61748 intra-atom interactions --------------- step= 28750 at 14.37500 ps -------------------------------- | E(kin)+E(total)=880.992 E(kin)=628.548 temperature=311.472 | | Etotal =252.444 grad(E)=65.716 E(BOND)=214.454 E(ANGL)=325.834 | | E(DIHE)=0.000 E(IMPR)=88.032 E(VDW )=-285.352 E(ELEC)=-141.736 | | E(CDIH)=0.299 E(NOE )=35.725 E(PLAN)=15.188 | ------------------------------------------------------------------------------- NBONDS: found 61796 intra-atom interactions NBONDS: found 61857 intra-atom interactions NBONDS: found 61819 intra-atom interactions NBONDS: found 61844 intra-atom interactions NBONDS: found 61780 intra-atom interactions NBONDS: found 61819 intra-atom interactions NBONDS: found 61876 intra-atom interactions NBONDS: found 61865 intra-atom interactions --------------- step= 29000 at 14.50000 ps -------------------------------- | E(kin)+E(total)=878.762 E(kin)=588.371 temperature=291.563 | | Etotal =290.391 grad(E)=70.903 E(BOND)=227.395 E(ANGL)=333.041 | | E(DIHE)=0.000 E(IMPR)=103.050 E(VDW )=-285.060 E(ELEC)=-144.739 | | E(CDIH)=0.807 E(NOE )=40.372 E(PLAN)=15.524 | ------------------------------------------------------------------------------- NBONDS: found 61885 intra-atom interactions NBONDS: found 61886 intra-atom interactions NBONDS: found 61902 intra-atom interactions NBONDS: found 61947 intra-atom interactions NBONDS: found 61949 intra-atom interactions NBONDS: found 61989 intra-atom interactions --------------- step= 29250 at 14.62500 ps -------------------------------- | E(kin)+E(total)=889.086 E(kin)=606.872 temperature=300.731 | | Etotal =282.213 grad(E)=68.260 E(BOND)=234.920 E(ANGL)=326.736 | | E(DIHE)=0.000 E(IMPR)=97.658 E(VDW )=-284.800 E(ELEC)=-138.846 | | E(CDIH)=1.442 E(NOE )=31.777 E(PLAN)=13.327 | ------------------------------------------------------------------------------- NBONDS: found 62075 intra-atom interactions NBONDS: found 62056 intra-atom interactions NBONDS: found 62040 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.49 A apart NBONDS: found 62071 intra-atom interactions NBONDS: found 62103 intra-atom interactions NBONDS: found 62019 intra-atom interactions NBONDS: found 61967 intra-atom interactions --------------- step= 29500 at 14.75000 ps -------------------------------- | E(kin)+E(total)=908.150 E(kin)=614.973 temperature=304.745 | | Etotal =293.177 grad(E)=70.010 E(BOND)=221.692 E(ANGL)=344.306 | | E(DIHE)=0.000 E(IMPR)=104.717 E(VDW )=-287.981 E(ELEC)=-136.870 | | E(CDIH)=4.081 E(NOE )=28.320 E(PLAN)=14.912 | ------------------------------------------------------------------------------- NBONDS: found 61852 intra-atom interactions NBONDS: found 61851 intra-atom interactions NBONDS: found 61813 intra-atom interactions NBONDS: found 61818 intra-atom interactions NBONDS: found 61811 intra-atom interactions NBONDS: found 61806 intra-atom interactions NBONDS: found 61737 intra-atom interactions --------------- step= 29750 at 14.87500 ps -------------------------------- | E(kin)+E(total)=872.778 E(kin)=580.235 temperature=287.531 | | Etotal =292.543 grad(E)=70.519 E(BOND)=248.503 E(ANGL)=350.950 | | E(DIHE)=0.000 E(IMPR)=85.382 E(VDW )=-293.497 E(ELEC)=-155.392 | | E(CDIH)=1.543 E(NOE )=41.667 E(PLAN)=13.387 | ------------------------------------------------------------------------------- NBONDS: found 61752 intra-atom interactions NBONDS: found 61796 intra-atom interactions NBONDS: found 61816 intra-atom interactions NBONDS: found 61785 intra-atom interactions NBONDS: found 61795 intra-atom interactions NBONDS: found 61738 intra-atom interactions --------------- step= 30000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=889.777 E(kin)=608.009 temperature=301.294 | | Etotal =281.767 grad(E)=68.810 E(BOND)=234.349 E(ANGL)=337.996 | | E(DIHE)=0.000 E(IMPR)=88.568 E(VDW )=-289.099 E(ELEC)=-145.649 | | E(CDIH)=1.111 E(NOE )=38.994 E(PLAN)=15.497 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=885.317 E(kin)=605.486 temperature=300.044 | | Etotal =279.831 grad(E)=69.644 E(BOND)=224.610 E(ANGL)=341.110 | | E(DIHE)=0.000 E(IMPR)=92.109 E(VDW )=-287.469 E(ELEC)=-143.088 | | E(CDIH)=1.393 E(NOE )=36.424 E(PLAN)=14.743 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=7.656 E(kin)=12.771 temperature=6.329 | | Etotal =14.517 grad(E)=1.555 E(BOND)=9.728 E(ANGL)=11.763 | | E(DIHE)=0.000 E(IMPR)=6.569 E(VDW )=3.724 E(ELEC)=4.439 | | E(CDIH)=1.101 E(NOE )=5.397 E(PLAN)=1.680 | ------------------------------------------------------------------------------- --------------- averages for last 30000 steps ----------------------------- | E(kin)+E(total)=884.131 E(kin)=605.307 temperature=299.955 | | Etotal =278.825 grad(E)=68.152 E(BOND)=213.366 E(ANGL)=341.575 | | E(DIHE)=0.000 E(IMPR)=91.301 E(VDW )=-285.394 E(ELEC)=-137.934 | | E(CDIH)=1.537 E(NOE )=38.837 E(PLAN)=15.535 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 30000 steps ----------------------- | E(kin)+E(total)=14.812 E(kin)=13.486 temperature=6.683 | | Etotal =16.912 grad(E)=2.371 E(BOND)=12.535 E(ANGL)=12.044 | | E(DIHE)=0.000 E(IMPR)=7.275 E(VDW )=4.715 E(ELEC)=6.324 | | E(CDIH)=1.180 E(NOE )=6.177 E(PLAN)=2.078 | ------------------------------------------------------------------------------- NBONDS: found 61627 intra-atom interactions NBONDS: found 61553 intra-atom interactions NBONDS: found 61502 intra-atom interactions NBONDS: found 61497 intra-atom interactions NBONDS: found 61456 intra-atom interactions NBONDS: found 61388 intra-atom interactions NBONDS: found 61351 intra-atom interactions NBONDS: found 61331 intra-atom interactions --------------- step= 30250 at 15.12500 ps -------------------------------- | E(kin)+E(total)=879.192 E(kin)=564.443 temperature=279.705 | | Etotal =314.748 grad(E)=71.957 E(BOND)=221.087 E(ANGL)=363.654 | | E(DIHE)=0.000 E(IMPR)=108.941 E(VDW )=-286.323 E(ELEC)=-144.547 | | E(CDIH)=2.195 E(NOE )=34.069 E(PLAN)=15.674 | ------------------------------------------------------------------------------- NBONDS: found 61361 intra-atom interactions NBONDS: found 61309 intra-atom interactions NBONDS: found 61360 intra-atom interactions NBONDS: found 61413 intra-atom interactions NBONDS: found 61406 intra-atom interactions --------------- step= 30500 at 15.25000 ps -------------------------------- | E(kin)+E(total)=879.795 E(kin)=608.567 temperature=301.571 | | Etotal =271.228 grad(E)=69.660 E(BOND)=217.949 E(ANGL)=338.756 | | E(DIHE)=0.000 E(IMPR)=92.178 E(VDW )=-286.875 E(ELEC)=-140.388 | | E(CDIH)=0.818 E(NOE )=34.520 E(PLAN)=14.269 | ------------------------------------------------------------------------------- NBONDS: found 61346 intra-atom interactions NBONDS: found 61241 intra-atom interactions NBONDS: found 61172 intra-atom interactions NBONDS: found 61158 intra-atom interactions NBONDS: found 61153 intra-atom interactions NBONDS: found 61194 intra-atom interactions --------------- step= 30750 at 15.37500 ps -------------------------------- | E(kin)+E(total)=878.962 E(kin)=603.773 temperature=299.195 | | Etotal =275.189 grad(E)=71.307 E(BOND)=217.972 E(ANGL)=345.324 | | E(DIHE)=0.000 E(IMPR)=92.156 E(VDW )=-290.581 E(ELEC)=-144.693 | | E(CDIH)=0.607 E(NOE )=38.062 E(PLAN)=16.343 | ------------------------------------------------------------------------------- NBONDS: found 61280 intra-atom interactions NBONDS: found 61323 intra-atom interactions NBONDS: found 61372 intra-atom interactions NBONDS: found 61403 intra-atom interactions NBONDS: found 61464 intra-atom interactions NBONDS: found 61522 intra-atom interactions NBONDS: found 61558 intra-atom interactions NBONDS: found 61577 intra-atom interactions --------------- step= 31000 at 15.50000 ps -------------------------------- | E(kin)+E(total)=888.509 E(kin)=610.572 temperature=302.564 | | Etotal =277.937 grad(E)=68.436 E(BOND)=222.893 E(ANGL)=342.330 | | E(DIHE)=0.000 E(IMPR)=92.756 E(VDW )=-291.614 E(ELEC)=-144.865 | | E(CDIH)=1.039 E(NOE )=38.837 E(PLAN)=16.562 | ------------------------------------------------------------------------------- NBONDS: found 61618 intra-atom interactions NBONDS: found 61665 intra-atom interactions NBONDS: found 61684 intra-atom interactions NBONDS: found 61653 intra-atom interactions NBONDS: found 61606 intra-atom interactions NBONDS: found 61605 intra-atom interactions NBONDS: found 61595 intra-atom interactions NBONDS: found 61493 intra-atom interactions NBONDS: found 61409 intra-atom interactions NBONDS: found 61358 intra-atom interactions NBONDS: found 61331 intra-atom interactions --------------- step= 31250 at 15.62500 ps -------------------------------- | E(kin)+E(total)=886.088 E(kin)=605.860 temperature=300.229 | | Etotal =280.228 grad(E)=70.158 E(BOND)=242.183 E(ANGL)=335.829 | | E(DIHE)=0.000 E(IMPR)=89.472 E(VDW )=-289.057 E(ELEC)=-146.784 | | E(CDIH)=1.268 E(NOE )=31.837 E(PLAN)=15.481 | ------------------------------------------------------------------------------- NBONDS: found 61324 intra-atom interactions NBONDS: found 61269 intra-atom interactions NBONDS: found 61270 intra-atom interactions NBONDS: found 61327 intra-atom interactions NBONDS: found 61300 intra-atom interactions NBONDS: found 61288 intra-atom interactions NBONDS: found 61295 intra-atom interactions NBONDS: found 61335 intra-atom interactions NBONDS: found 61362 intra-atom interactions --------------- step= 31500 at 15.75000 ps -------------------------------- | E(kin)+E(total)=898.567 E(kin)=612.329 temperature=303.435 | | Etotal =286.239 grad(E)=68.268 E(BOND)=230.734 E(ANGL)=346.548 | | E(DIHE)=0.000 E(IMPR)=80.629 E(VDW )=-283.706 E(ELEC)=-146.078 | | E(CDIH)=1.160 E(NOE )=42.301 E(PLAN)=14.651 | ------------------------------------------------------------------------------- NBONDS: found 61411 intra-atom interactions NBONDS: found 61454 intra-atom interactions NBONDS: found 61501 intra-atom interactions NBONDS: found 61469 intra-atom interactions NBONDS: found 61422 intra-atom interactions NBONDS: found 61384 intra-atom interactions --------------- step= 31750 at 15.87500 ps -------------------------------- | E(kin)+E(total)=896.858 E(kin)=595.532 temperature=295.111 | | Etotal =301.326 grad(E)=70.138 E(BOND)=214.189 E(ANGL)=379.359 | | E(DIHE)=0.000 E(IMPR)=92.218 E(VDW )=-291.027 E(ELEC)=-145.605 | | E(CDIH)=0.866 E(NOE )=36.923 E(PLAN)=14.402 | ------------------------------------------------------------------------------- NBONDS: found 61384 intra-atom interactions NBONDS: found 61417 intra-atom interactions NBONDS: found 61358 intra-atom interactions NBONDS: found 61396 intra-atom interactions NBONDS: found 61347 intra-atom interactions NBONDS: found 61293 intra-atom interactions --------------- step= 32000 at 16.00000 ps -------------------------------- | E(kin)+E(total)=882.408 E(kin)=604.313 temperature=299.463 | | Etotal =278.095 grad(E)=68.577 E(BOND)=213.237 E(ANGL)=350.833 | | E(DIHE)=0.000 E(IMPR)=86.065 E(VDW )=-283.148 E(ELEC)=-150.346 | | E(CDIH)=2.287 E(NOE )=44.813 E(PLAN)=14.354 | ------------------------------------------------------------------------------- NBONDS: found 61291 intra-atom interactions NBONDS: found 61314 intra-atom interactions NBONDS: found 61285 intra-atom interactions NBONDS: found 61270 intra-atom interactions NBONDS: found 61371 intra-atom interactions NBONDS: found 61458 intra-atom interactions NBONDS: found 61481 intra-atom interactions --------------- step= 32250 at 16.12500 ps -------------------------------- | E(kin)+E(total)=878.358 E(kin)=606.033 temperature=300.315 | | Etotal =272.325 grad(E)=72.033 E(BOND)=217.867 E(ANGL)=339.834 | | E(DIHE)=0.000 E(IMPR)=97.176 E(VDW )=-285.174 E(ELEC)=-148.002 | | E(CDIH)=0.129 E(NOE )=36.417 E(PLAN)=14.077 | ------------------------------------------------------------------------------- NBONDS: found 61554 intra-atom interactions NBONDS: found 61617 intra-atom interactions NBONDS: found 61717 intra-atom interactions NBONDS: found 61797 intra-atom interactions NBONDS: found 61797 intra-atom interactions NBONDS: found 61784 intra-atom interactions NBONDS: found 61759 intra-atom interactions NBONDS: found 61799 intra-atom interactions --------------- step= 32500 at 16.25000 ps -------------------------------- | E(kin)+E(total)=895.422 E(kin)=605.624 temperature=300.112 | | Etotal =289.798 grad(E)=69.697 E(BOND)=236.994 E(ANGL)=341.616 | | E(DIHE)=0.000 E(IMPR)=85.243 E(VDW )=-288.326 E(ELEC)=-140.271 | | E(CDIH)=0.315 E(NOE )=36.761 E(PLAN)=17.467 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=885.063 E(kin)=605.489 temperature=300.045 | | Etotal =279.575 grad(E)=69.528 E(BOND)=219.600 E(ANGL)=345.815 | | E(DIHE)=0.000 E(IMPR)=92.069 E(VDW )=-286.598 E(ELEC)=-145.565 | | E(CDIH)=1.456 E(NOE )=37.280 E(PLAN)=15.517 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.807 E(kin)=13.410 temperature=6.645 | | Etotal =15.741 grad(E)=1.678 E(BOND)=10.084 E(ANGL)=12.144 | | E(DIHE)=0.000 E(IMPR)=6.741 E(VDW )=3.558 E(ELEC)=4.155 | | E(CDIH)=1.179 E(NOE )=4.720 E(PLAN)=1.841 | ------------------------------------------------------------------------------- --------------- averages for last 32500 steps ----------------------------- | E(kin)+E(total)=884.203 E(kin)=605.321 temperature=299.962 | | Etotal =278.882 grad(E)=68.258 E(BOND)=213.846 E(ANGL)=341.902 | | E(DIHE)=0.000 E(IMPR)=91.360 E(VDW )=-285.486 E(ELEC)=-138.521 | | E(CDIH)=1.531 E(NOE )=38.717 E(PLAN)=15.534 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 32500 steps ----------------------- | E(kin)+E(total)=14.441 E(kin)=13.480 temperature=6.680 | | Etotal =16.826 grad(E)=2.354 E(BOND)=12.475 E(ANGL)=12.104 | | E(DIHE)=0.000 E(IMPR)=7.239 E(VDW )=4.647 E(ELEC)=6.510 | | E(CDIH)=1.181 E(NOE )=6.091 E(PLAN)=2.061 | ------------------------------------------------------------------------------- NBONDS: found 61740 intra-atom interactions NBONDS: found 61763 intra-atom interactions NBONDS: found 61748 intra-atom interactions NBONDS: found 61680 intra-atom interactions NBONDS: found 61600 intra-atom interactions NBONDS: found 61505 intra-atom interactions NBONDS: found 61504 intra-atom interactions --------------- step= 32750 at 16.37500 ps -------------------------------- | E(kin)+E(total)=885.854 E(kin)=601.782 temperature=298.208 | | Etotal =284.071 grad(E)=69.899 E(BOND)=225.366 E(ANGL)=346.060 | | E(DIHE)=0.000 E(IMPR)=89.742 E(VDW )=-285.032 E(ELEC)=-147.464 | | E(CDIH)=0.108 E(NOE )=39.049 E(PLAN)=16.242 | ------------------------------------------------------------------------------- NBONDS: found 61551 intra-atom interactions NBONDS: found 61536 intra-atom interactions NBONDS: found 61601 intra-atom interactions NBONDS: found 61644 intra-atom interactions NBONDS: found 61714 intra-atom interactions NBONDS: found 61768 intra-atom interactions --------------- step= 33000 at 16.50000 ps -------------------------------- | E(kin)+E(total)=875.135 E(kin)=615.045 temperature=304.781 | | Etotal =260.089 grad(E)=67.520 E(BOND)=207.549 E(ANGL)=346.411 | | E(DIHE)=0.000 E(IMPR)=79.787 E(VDW )=-288.582 E(ELEC)=-142.480 | | E(CDIH)=0.687 E(NOE )=41.354 E(PLAN)=15.363 | ------------------------------------------------------------------------------- NBONDS: found 61926 intra-atom interactions NBONDS: found 62006 intra-atom interactions NBONDS: found 62046 intra-atom interactions NBONDS: found 61965 intra-atom interactions NBONDS: found 61880 intra-atom interactions NBONDS: found 61861 intra-atom interactions --------------- step= 33250 at 16.62500 ps -------------------------------- | E(kin)+E(total)=886.980 E(kin)=597.788 temperature=296.229 | | Etotal =289.192 grad(E)=69.098 E(BOND)=210.694 E(ANGL)=365.134 | | E(DIHE)=0.000 E(IMPR)=83.349 E(VDW )=-284.521 E(ELEC)=-141.848 | | E(CDIH)=1.796 E(NOE )=40.486 E(PLAN)=14.103 | ------------------------------------------------------------------------------- NBONDS: found 61835 intra-atom interactions NBONDS: found 61843 intra-atom interactions NBONDS: found 61843 intra-atom interactions NBONDS: found 61878 intra-atom interactions NBONDS: found 61830 intra-atom interactions --------------- step= 33500 at 16.75000 ps -------------------------------- | E(kin)+E(total)=898.419 E(kin)=609.864 temperature=302.213 | | Etotal =288.555 grad(E)=68.566 E(BOND)=225.753 E(ANGL)=333.296 | | E(DIHE)=0.000 E(IMPR)=86.174 E(VDW )=-285.894 E(ELEC)=-143.598 | | E(CDIH)=5.796 E(NOE )=49.452 E(PLAN)=17.575 | ------------------------------------------------------------------------------- NBONDS: found 61856 intra-atom interactions NBONDS: found 61886 intra-atom interactions NBONDS: found 61847 intra-atom interactions NBONDS: found 61831 intra-atom interactions NBONDS: found 61863 intra-atom interactions NBONDS: found 61827 intra-atom interactions --------------- step= 33750 at 16.87500 ps -------------------------------- | E(kin)+E(total)=875.299 E(kin)=579.064 temperature=286.950 | | Etotal =296.236 grad(E)=72.717 E(BOND)=220.291 E(ANGL)=337.138 | | E(DIHE)=0.000 E(IMPR)=104.378 E(VDW )=-282.614 E(ELEC)=-141.511 | | E(CDIH)=0.495 E(NOE )=40.759 E(PLAN)=17.299 | ------------------------------------------------------------------------------- NBONDS: found 61782 intra-atom interactions NBONDS: found 61731 intra-atom interactions NBONDS: found 61711 intra-atom interactions NBONDS: found 61703 intra-atom interactions NBONDS: found 61730 intra-atom interactions NBONDS: found 61743 intra-atom interactions NBONDS: found 61794 intra-atom interactions --------------- step= 34000 at 17.00000 ps -------------------------------- | E(kin)+E(total)=902.105 E(kin)=605.430 temperature=300.016 | | Etotal =296.675 grad(E)=72.002 E(BOND)=217.646 E(ANGL)=355.175 | | E(DIHE)=0.000 E(IMPR)=99.656 E(VDW )=-284.248 E(ELEC)=-144.003 | | E(CDIH)=1.275 E(NOE )=35.216 E(PLAN)=15.958 | ------------------------------------------------------------------------------- NBONDS: found 61914 intra-atom interactions NBONDS: found 61944 intra-atom interactions NBONDS: found 61964 intra-atom interactions NBONDS: found 61939 intra-atom interactions NBONDS: found 61929 intra-atom interactions NBONDS: found 61885 intra-atom interactions --------------- step= 34250 at 17.12500 ps -------------------------------- | E(kin)+E(total)=890.121 E(kin)=615.478 temperature=304.995 | | Etotal =274.643 grad(E)=68.808 E(BOND)=213.512 E(ANGL)=338.566 | | E(DIHE)=0.000 E(IMPR)=93.838 E(VDW )=-285.805 E(ELEC)=-131.742 | | E(CDIH)=1.655 E(NOE )=29.754 E(PLAN)=14.864 | ------------------------------------------------------------------------------- NBONDS: found 61869 intra-atom interactions NBONDS: found 61875 intra-atom interactions NBONDS: found 61830 intra-atom interactions NBONDS: found 61794 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.45 A apart NBONDS: found 61832 intra-atom interactions NBONDS: found 61876 intra-atom interactions NBONDS: found 61915 intra-atom interactions --------------- step= 34500 at 17.25000 ps -------------------------------- | E(kin)+E(total)=893.288 E(kin)=587.195 temperature=290.980 | | Etotal =306.093 grad(E)=71.479 E(BOND)=231.069 E(ANGL)=367.495 | | E(DIHE)=0.000 E(IMPR)=79.382 E(VDW )=-287.390 E(ELEC)=-141.604 | | E(CDIH)=2.481 E(NOE )=39.270 E(PLAN)=15.390 | ------------------------------------------------------------------------------- NBONDS: found 61929 intra-atom interactions NBONDS: found 61978 intra-atom interactions NBONDS: found 61931 intra-atom interactions NBONDS: found 61953 intra-atom interactions NBONDS: found 61884 intra-atom interactions NBONDS: found 61851 intra-atom interactions --------------- step= 34750 at 17.37500 ps -------------------------------- | E(kin)+E(total)=891.528 E(kin)=619.072 temperature=306.776 | | Etotal =272.456 grad(E)=68.729 E(BOND)=211.026 E(ANGL)=352.462 | | E(DIHE)=0.000 E(IMPR)=85.643 E(VDW )=-284.115 E(ELEC)=-143.960 | | E(CDIH)=0.556 E(NOE )=36.512 E(PLAN)=14.332 | ------------------------------------------------------------------------------- NBONDS: found 61761 intra-atom interactions NBONDS: found 61651 intra-atom interactions NBONDS: found 61662 intra-atom interactions NBONDS: found 61628 intra-atom interactions NBONDS: found 61626 intra-atom interactions NBONDS: found 61512 intra-atom interactions NBONDS: found 61458 intra-atom interactions --------------- step= 35000 at 17.50000 ps -------------------------------- | E(kin)+E(total)=886.777 E(kin)=607.844 temperature=301.212 | | Etotal =278.934 grad(E)=70.384 E(BOND)=224.739 E(ANGL)=329.887 | | E(DIHE)=0.000 E(IMPR)=90.715 E(VDW )=-287.543 E(ELEC)=-136.706 | | E(CDIH)=0.708 E(NOE )=40.919 E(PLAN)=16.214 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=887.384 E(kin)=605.531 temperature=300.066 | | Etotal =281.853 grad(E)=70.406 E(BOND)=218.439 E(ANGL)=342.031 | | E(DIHE)=0.000 E(IMPR)=93.858 E(VDW )=-284.569 E(ELEC)=-142.103 | | E(CDIH)=1.528 E(NOE )=37.467 E(PLAN)=15.201 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.154 E(kin)=12.744 temperature=6.315 | | Etotal =14.760 grad(E)=1.746 E(BOND)=9.782 E(ANGL)=11.521 | | E(DIHE)=0.000 E(IMPR)=6.634 E(VDW )=3.780 E(ELEC)=3.985 | | E(CDIH)=1.187 E(NOE )=4.992 E(PLAN)=1.376 | ------------------------------------------------------------------------------- --------------- averages for last 35000 steps ----------------------------- | E(kin)+E(total)=884.430 E(kin)=605.336 temperature=299.969 | | Etotal =279.095 grad(E)=68.411 E(BOND)=214.174 E(ANGL)=341.911 | | E(DIHE)=0.000 E(IMPR)=91.539 E(VDW )=-285.421 E(ELEC)=-138.777 | | E(CDIH)=1.531 E(NOE )=38.628 E(PLAN)=15.510 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 35000 steps ----------------------- | E(kin)+E(total)=14.109 E(kin)=13.429 temperature=6.655 | | Etotal =16.704 grad(E)=2.381 E(BOND)=12.359 E(ANGL)=12.064 | | E(DIHE)=0.000 E(IMPR)=7.226 E(VDW )=4.597 E(ELEC)=6.429 | | E(CDIH)=1.181 E(NOE )=6.028 E(PLAN)=2.021 | ------------------------------------------------------------------------------- NBONDS: found 61427 intra-atom interactions NBONDS: found 61472 intra-atom interactions NBONDS: found 61520 intra-atom interactions NBONDS: found 61732 intra-atom interactions NBONDS: found 61754 intra-atom interactions --------------- step= 35250 at 17.62500 ps -------------------------------- | E(kin)+E(total)=898.445 E(kin)=595.504 temperature=295.097 | | Etotal =302.941 grad(E)=72.065 E(BOND)=220.565 E(ANGL)=365.794 | | E(DIHE)=0.000 E(IMPR)=88.086 E(VDW )=-283.749 E(ELEC)=-146.642 | | E(CDIH)=1.888 E(NOE )=41.068 E(PLAN)=15.931 | ------------------------------------------------------------------------------- NBONDS: found 61805 intra-atom interactions NBONDS: found 61838 intra-atom interactions NBONDS: found 61958 intra-atom interactions NBONDS: found 62020 intra-atom interactions NBONDS: found 61921 intra-atom interactions NBONDS: found 61861 intra-atom interactions --------------- step= 35500 at 17.75000 ps -------------------------------- | E(kin)+E(total)=889.843 E(kin)=618.416 temperature=306.451 | | Etotal =271.427 grad(E)=68.335 E(BOND)=228.600 E(ANGL)=319.600 | | E(DIHE)=0.000 E(IMPR)=99.242 E(VDW )=-288.418 E(ELEC)=-140.958 | | E(CDIH)=0.169 E(NOE )=40.253 E(PLAN)=12.939 | ------------------------------------------------------------------------------- NBONDS: found 61755 intra-atom interactions NBONDS: found 61785 intra-atom interactions NBONDS: found 61844 intra-atom interactions NBONDS: found 61817 intra-atom interactions NBONDS: found 61803 intra-atom interactions NBONDS: found 61837 intra-atom interactions NBONDS: found 61815 intra-atom interactions NBONDS: found 61793 intra-atom interactions NBONDS: found 61761 intra-atom interactions --------------- step= 35750 at 17.87500 ps -------------------------------- | E(kin)+E(total)=885.403 E(kin)=617.383 temperature=305.939 | | Etotal =268.020 grad(E)=71.326 E(BOND)=225.385 E(ANGL)=334.568 | | E(DIHE)=0.000 E(IMPR)=90.061 E(VDW )=-291.746 E(ELEC)=-143.855 | | E(CDIH)=1.028 E(NOE )=38.159 E(PLAN)=14.419 | ------------------------------------------------------------------------------- NBONDS: found 61768 intra-atom interactions NBONDS: found 61744 intra-atom interactions NBONDS: found 61765 intra-atom interactions NBONDS: found 61830 intra-atom interactions NBONDS: found 61840 intra-atom interactions NBONDS: found 61814 intra-atom interactions NBONDS: found 61860 intra-atom interactions NBONDS: found 61885 intra-atom interactions NBONDS: found 61876 intra-atom interactions NBONDS: found 61898 intra-atom interactions --------------- step= 36000 at 18.00000 ps -------------------------------- | E(kin)+E(total)=880.313 E(kin)=586.772 temperature=290.770 | | Etotal =293.542 grad(E)=71.284 E(BOND)=219.820 E(ANGL)=364.565 | | E(DIHE)=0.000 E(IMPR)=96.887 E(VDW )=-292.203 E(ELEC)=-147.346 | | E(CDIH)=0.653 E(NOE )=35.420 E(PLAN)=15.745 | ------------------------------------------------------------------------------- NBONDS: found 61927 intra-atom interactions NBONDS: found 61926 intra-atom interactions NBONDS: found 61884 intra-atom interactions NBONDS: found 61945 intra-atom interactions NBONDS: found 61821 intra-atom interactions NBONDS: found 61765 intra-atom interactions NBONDS: found 61691 intra-atom interactions --------------- step= 36250 at 18.12500 ps -------------------------------- | E(kin)+E(total)=886.813 E(kin)=609.568 temperature=302.066 | | Etotal =277.245 grad(E)=69.705 E(BOND)=226.809 E(ANGL)=345.403 | | E(DIHE)=0.000 E(IMPR)=94.264 E(VDW )=-289.583 E(ELEC)=-144.505 | | E(CDIH)=1.616 E(NOE )=28.970 E(PLAN)=14.272 | ------------------------------------------------------------------------------- NBONDS: found 61672 intra-atom interactions NBONDS: found 61714 intra-atom interactions NBONDS: found 61736 intra-atom interactions NBONDS: found 61828 intra-atom interactions NBONDS: found 61899 intra-atom interactions NBONDS: found 61920 intra-atom interactions --------------- step= 36500 at 18.25000 ps -------------------------------- | E(kin)+E(total)=890.118 E(kin)=623.404 temperature=308.923 | | Etotal =266.714 grad(E)=69.018 E(BOND)=228.827 E(ANGL)=334.522 | | E(DIHE)=0.000 E(IMPR)=79.801 E(VDW )=-295.500 E(ELEC)=-142.643 | | E(CDIH)=3.556 E(NOE )=42.613 E(PLAN)=15.538 | ------------------------------------------------------------------------------- NBONDS: found 61893 intra-atom interactions NBONDS: found 61908 intra-atom interactions NBONDS: found 61864 intra-atom interactions NBONDS: found 61796 intra-atom interactions NBONDS: found 61536 intra-atom interactions NBONDS: found 61431 intra-atom interactions --------------- step= 36750 at 18.37500 ps -------------------------------- | E(kin)+E(total)=884.108 E(kin)=597.795 temperature=296.232 | | Etotal =286.314 grad(E)=73.071 E(BOND)=221.511 E(ANGL)=352.545 | | E(DIHE)=0.000 E(IMPR)=94.259 E(VDW )=-292.659 E(ELEC)=-137.518 | | E(CDIH)=1.085 E(NOE )=29.102 E(PLAN)=17.989 | ------------------------------------------------------------------------------- NBONDS: found 61357 intra-atom interactions NBONDS: found 61251 intra-atom interactions NBONDS: found 61210 intra-atom interactions NBONDS: found 61162 intra-atom interactions NBONDS: found 61169 intra-atom interactions NBONDS: found 61182 intra-atom interactions NBONDS: found 61189 intra-atom interactions NBONDS: found 61228 intra-atom interactions --------------- step= 37000 at 18.50000 ps -------------------------------- | E(kin)+E(total)=883.816 E(kin)=611.407 temperature=302.978 | | Etotal =272.409 grad(E)=71.558 E(BOND)=226.849 E(ANGL)=327.721 | | E(DIHE)=0.000 E(IMPR)=89.018 E(VDW )=-284.226 E(ELEC)=-148.491 | | E(CDIH)=1.618 E(NOE )=44.690 E(PLAN)=15.229 | ------------------------------------------------------------------------------- NBONDS: found 61266 intra-atom interactions NBONDS: found 61321 intra-atom interactions NBONDS: found 61299 intra-atom interactions NBONDS: found 61310 intra-atom interactions NBONDS: found 61330 intra-atom interactions NBONDS: found 61313 intra-atom interactions NBONDS: found 61299 intra-atom interactions --------------- step= 37250 at 18.62500 ps -------------------------------- | E(kin)+E(total)=879.066 E(kin)=590.027 temperature=292.383 | | Etotal =289.039 grad(E)=71.806 E(BOND)=227.365 E(ANGL)=353.884 | | E(DIHE)=0.000 E(IMPR)=95.948 E(VDW )=-282.550 E(ELEC)=-153.441 | | E(CDIH)=1.286 E(NOE )=31.844 E(PLAN)=14.702 | ------------------------------------------------------------------------------- NBONDS: found 61298 intra-atom interactions NBONDS: found 61249 intra-atom interactions NBONDS: found 61243 intra-atom interactions NBONDS: found 61229 intra-atom interactions NBONDS: found 61285 intra-atom interactions NBONDS: found 61313 intra-atom interactions NBONDS: found 61373 intra-atom interactions --------------- step= 37500 at 18.75000 ps -------------------------------- | E(kin)+E(total)=890.105 E(kin)=601.513 temperature=298.075 | | Etotal =288.592 grad(E)=70.798 E(BOND)=223.765 E(ANGL)=344.308 | | E(DIHE)=0.000 E(IMPR)=93.296 E(VDW )=-285.512 E(ELEC)=-140.905 | | E(CDIH)=0.149 E(NOE )=37.831 E(PLAN)=15.662 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=887.856 E(kin)=605.495 temperature=300.048 | | Etotal =282.361 grad(E)=70.676 E(BOND)=225.403 E(ANGL)=342.399 | | E(DIHE)=0.000 E(IMPR)=93.185 E(VDW )=-287.638 E(ELEC)=-144.748 | | E(CDIH)=1.429 E(NOE )=36.775 E(PLAN)=15.556 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.224 E(kin)=13.419 temperature=6.650 | | Etotal =15.413 grad(E)=1.690 E(BOND)=9.870 E(ANGL)=11.033 | | E(DIHE)=0.000 E(IMPR)=6.816 E(VDW )=4.250 E(ELEC)=5.058 | | E(CDIH)=1.027 E(NOE )=5.001 E(PLAN)=1.564 | ------------------------------------------------------------------------------- --------------- averages for last 37500 steps ----------------------------- | E(kin)+E(total)=884.659 E(kin)=605.346 temperature=299.975 | | Etotal =279.312 grad(E)=68.562 E(BOND)=214.923 E(ANGL)=341.943 | | E(DIHE)=0.000 E(IMPR)=91.648 E(VDW )=-285.569 E(ELEC)=-139.175 | | E(CDIH)=1.524 E(NOE )=38.504 E(PLAN)=15.513 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 37500 steps ----------------------- | E(kin)+E(total)=13.821 E(kin)=13.428 temperature=6.654 | | Etotal =16.641 grad(E)=2.409 E(BOND)=12.526 E(ANGL)=11.998 | | E(DIHE)=0.000 E(IMPR)=7.211 E(VDW )=4.608 E(ELEC)=6.520 | | E(CDIH)=1.172 E(NOE )=5.983 E(PLAN)=1.994 | ------------------------------------------------------------------------------- NBONDS: found 61463 intra-atom interactions NBONDS: found 61501 intra-atom interactions NBONDS: found 61555 intra-atom interactions NBONDS: found 61581 intra-atom interactions NBONDS: found 61614 intra-atom interactions NBONDS: found 61622 intra-atom interactions NBONDS: found 61635 intra-atom interactions NBONDS: found 61620 intra-atom interactions NBONDS: found 61591 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.45 A apart NBONDS: found 61602 intra-atom interactions --------------- step= 37750 at 18.87500 ps -------------------------------- | E(kin)+E(total)=892.385 E(kin)=610.712 temperature=302.634 | | Etotal =281.673 grad(E)=70.417 E(BOND)=216.742 E(ANGL)=352.464 | | E(DIHE)=0.000 E(IMPR)=92.481 E(VDW )=-283.463 E(ELEC)=-142.714 | | E(CDIH)=0.551 E(NOE )=29.679 E(PLAN)=15.933 | ------------------------------------------------------------------------------- NBONDS: found 61555 intra-atom interactions NBONDS: found 61528 intra-atom interactions NBONDS: found 61551 intra-atom interactions NBONDS: found 61593 intra-atom interactions NBONDS: found 61571 intra-atom interactions NBONDS: found 61552 intra-atom interactions NBONDS: found 61605 intra-atom interactions NBONDS: found 61574 intra-atom interactions NBONDS: found 61557 intra-atom interactions NBONDS: found 61569 intra-atom interactions NBONDS: found 61549 intra-atom interactions NBONDS: found 61523 intra-atom interactions --------------- step= 38000 at 19.00000 ps -------------------------------- | E(kin)+E(total)=883.181 E(kin)=582.475 temperature=288.641 | | Etotal =300.706 grad(E)=73.996 E(BOND)=228.943 E(ANGL)=335.048 | | E(DIHE)=0.000 E(IMPR)=104.678 E(VDW )=-293.197 E(ELEC)=-140.861 | | E(CDIH)=1.960 E(NOE )=47.824 E(PLAN)=16.312 | ------------------------------------------------------------------------------- NBONDS: found 61541 intra-atom interactions NBONDS: found 61610 intra-atom interactions NBONDS: found 61675 intra-atom interactions NBONDS: found 61720 intra-atom interactions NBONDS: found 61775 intra-atom interactions NBONDS: found 61867 intra-atom interactions NBONDS: found 61974 intra-atom interactions NBONDS: found 62007 intra-atom interactions NBONDS: found 61979 intra-atom interactions NBONDS: found 62010 intra-atom interactions --------------- step= 38250 at 19.12500 ps -------------------------------- | E(kin)+E(total)=873.309 E(kin)=610.177 temperature=302.368 | | Etotal =263.132 grad(E)=69.946 E(BOND)=211.216 E(ANGL)=343.860 | | E(DIHE)=0.000 E(IMPR)=89.707 E(VDW )=-291.703 E(ELEC)=-139.938 | | E(CDIH)=0.420 E(NOE )=33.713 E(PLAN)=15.856 | ------------------------------------------------------------------------------- NBONDS: found 62006 intra-atom interactions NBONDS: found 62033 intra-atom interactions NBONDS: found 62054 intra-atom interactions NBONDS: found 62077 intra-atom interactions NBONDS: found 62139 intra-atom interactions NBONDS: found 62183 intra-atom interactions NBONDS: found 62128 intra-atom interactions NBONDS: found 62106 intra-atom interactions NBONDS: found 62122 intra-atom interactions NBONDS: found 62081 intra-atom interactions --------------- step= 38500 at 19.25000 ps -------------------------------- | E(kin)+E(total)=880.746 E(kin)=623.436 temperature=308.939 | | Etotal =257.310 grad(E)=71.906 E(BOND)=229.712 E(ANGL)=330.373 | | E(DIHE)=0.000 E(IMPR)=84.320 E(VDW )=-283.147 E(ELEC)=-143.539 | | E(CDIH)=0.555 E(NOE )=26.406 E(PLAN)=12.631 | ------------------------------------------------------------------------------- NBONDS: found 62020 intra-atom interactions NBONDS: found 61988 intra-atom interactions NBONDS: found 61978 intra-atom interactions NBONDS: found 61983 intra-atom interactions NBONDS: found 62035 intra-atom interactions NBONDS: found 62085 intra-atom interactions NBONDS: found 62124 intra-atom interactions NBONDS: found 62126 intra-atom interactions NBONDS: found 62133 intra-atom interactions NBONDS: found 62193 intra-atom interactions NBONDS: found 62187 intra-atom interactions NBONDS: found 62201 intra-atom interactions --------------- step= 38750 at 19.37500 ps -------------------------------- | E(kin)+E(total)=876.870 E(kin)=602.866 temperature=298.746 | | Etotal =274.004 grad(E)=70.758 E(BOND)=222.348 E(ANGL)=331.740 | | E(DIHE)=0.000 E(IMPR)=90.384 E(VDW )=-289.433 E(ELEC)=-138.226 | | E(CDIH)=2.381 E(NOE )=40.316 E(PLAN)=14.495 | ------------------------------------------------------------------------------- NBONDS: found 62156 intra-atom interactions NBONDS: found 62189 intra-atom interactions NBONDS: found 62181 intra-atom interactions NBONDS: found 62167 intra-atom interactions NBONDS: found 62123 intra-atom interactions NBONDS: found 62103 intra-atom interactions NBONDS: found 62057 intra-atom interactions NBONDS: found 62102 intra-atom interactions NBONDS: found 62054 intra-atom interactions NBONDS: found 62063 intra-atom interactions --------------- step= 39000 at 19.50000 ps -------------------------------- | E(kin)+E(total)=891.781 E(kin)=631.294 temperature=312.833 | | Etotal =260.487 grad(E)=70.390 E(BOND)=221.835 E(ANGL)=337.460 | | E(DIHE)=0.000 E(IMPR)=91.021 E(VDW )=-284.680 E(ELEC)=-154.878 | | E(CDIH)=0.096 E(NOE )=35.967 E(PLAN)=13.667 | ------------------------------------------------------------------------------- NBONDS: found 62053 intra-atom interactions NBONDS: found 62055 intra-atom interactions NBONDS: found 61961 intra-atom interactions NBONDS: found 61855 intra-atom interactions NBONDS: found 61817 intra-atom interactions NBONDS: found 61813 intra-atom interactions NBONDS: found 61753 intra-atom interactions NBONDS: found 61774 intra-atom interactions NBONDS: found 61763 intra-atom interactions NBONDS: found 61789 intra-atom interactions NBONDS: found 61821 intra-atom interactions --------------- step= 39250 at 19.62500 ps -------------------------------- | E(kin)+E(total)=863.764 E(kin)=600.513 temperature=297.579 | | Etotal =263.252 grad(E)=72.355 E(BOND)=231.503 E(ANGL)=327.140 | | E(DIHE)=0.000 E(IMPR)=86.850 E(VDW )=-285.139 E(ELEC)=-145.604 | | E(CDIH)=1.563 E(NOE )=32.938 E(PLAN)=14.000 | ------------------------------------------------------------------------------- NBONDS: found 61767 intra-atom interactions NBONDS: found 61826 intra-atom interactions NBONDS: found 61854 intra-atom interactions NBONDS: found 61859 intra-atom interactions NBONDS: found 61897 intra-atom interactions NBONDS: found 61885 intra-atom interactions NBONDS: found 61919 intra-atom interactions NBONDS: found 61906 intra-atom interactions NBONDS: found 61876 intra-atom interactions NBONDS: found 61830 intra-atom interactions --------------- step= 39500 at 19.75000 ps -------------------------------- | E(kin)+E(total)=885.454 E(kin)=602.752 temperature=298.689 | | Etotal =282.702 grad(E)=70.597 E(BOND)=232.192 E(ANGL)=336.795 | | E(DIHE)=0.000 E(IMPR)=91.284 E(VDW )=-290.051 E(ELEC)=-149.211 | | E(CDIH)=2.546 E(NOE )=44.491 E(PLAN)=14.657 | ------------------------------------------------------------------------------- NBONDS: found 61778 intra-atom interactions NBONDS: found 61719 intra-atom interactions NBONDS: found 61670 intra-atom interactions NBONDS: found 61654 intra-atom interactions NBONDS: found 61632 intra-atom interactions NBONDS: found 61595 intra-atom interactions NBONDS: found 61635 intra-atom interactions NBONDS: found 61682 intra-atom interactions NBONDS: found 61681 intra-atom interactions NBONDS: found 61736 intra-atom interactions --------------- step= 39750 at 19.87500 ps -------------------------------- | E(kin)+E(total)=885.644 E(kin)=577.686 temperature=286.267 | | Etotal =307.958 grad(E)=72.420 E(BOND)=225.992 E(ANGL)=361.030 | | E(DIHE)=0.000 E(IMPR)=95.589 E(VDW )=-294.632 E(ELEC)=-135.549 | | E(CDIH)=2.951 E(NOE )=38.515 E(PLAN)=14.063 | ------------------------------------------------------------------------------- NBONDS: found 61803 intra-atom interactions NBONDS: found 61849 intra-atom interactions NBONDS: found 61901 intra-atom interactions NBONDS: found 61922 intra-atom interactions NBONDS: found 61948 intra-atom interactions NBONDS: found 61953 intra-atom interactions NBONDS: found 61961 intra-atom interactions NBONDS: found 61925 intra-atom interactions --------------- step= 40000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=878.391 E(kin)=590.644 temperature=292.689 | | Etotal =287.747 grad(E)=72.818 E(BOND)=237.076 E(ANGL)=336.184 | | E(DIHE)=0.000 E(IMPR)=95.849 E(VDW )=-288.512 E(ELEC)=-147.541 | | E(CDIH)=0.867 E(NOE )=39.173 E(PLAN)=14.650 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=882.345 E(kin)=605.560 temperature=300.081 | | Etotal =276.785 grad(E)=70.272 E(BOND)=222.400 E(ANGL)=341.110 | | E(DIHE)=0.000 E(IMPR)=91.729 E(VDW )=-287.837 E(ELEC)=-143.488 | | E(CDIH)=1.405 E(NOE )=36.278 E(PLAN)=15.188 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.412 E(kin)=12.961 temperature=6.423 | | Etotal =15.161 grad(E)=1.704 E(BOND)=10.412 E(ANGL)=11.649 | | E(DIHE)=0.000 E(IMPR)=6.574 E(VDW )=3.882 E(ELEC)=4.323 | | E(CDIH)=1.085 E(NOE )=5.285 E(PLAN)=2.017 | ------------------------------------------------------------------------------- --------------- averages for last 40000 steps ----------------------------- | E(kin)+E(total)=884.514 E(kin)=605.360 temperature=299.981 | | Etotal =279.154 grad(E)=68.669 E(BOND)=215.390 E(ANGL)=341.891 | | E(DIHE)=0.000 E(IMPR)=91.653 E(VDW )=-285.710 E(ELEC)=-139.444 | | E(CDIH)=1.517 E(NOE )=38.365 E(PLAN)=15.493 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 40000 steps ----------------------- | E(kin)+E(total)=13.558 E(kin)=13.400 temperature=6.640 | | Etotal =16.564 grad(E)=2.406 E(BOND)=12.536 E(ANGL)=11.979 | | E(DIHE)=0.000 E(IMPR)=7.173 E(VDW )=4.599 E(ELEC)=6.489 | | E(CDIH)=1.167 E(NOE )=5.966 E(PLAN)=1.997 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.04252 -0.00482 0.00982 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>close refine.tra end %X-PLOR>-ERR: File refine.tra was not open. X-PLOR> X-PLOR>! Compute dynamics average over second half of trajectory. X-PLOR> X-PLOR>evaluate ($steps2=$steps/2) EVALUATE: symbol $STEPS2 set to 20000.0 (real) X-PLOR>dynamics analysis average AVECOR> input=refine.tra ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/refine.tra opened. AVECOR> begin=$steps2 AVECOR> skip=200 AVECOR> stop=$steps AVECOR>end REMARKS FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/refine.tra" REMARKS DATE:18-Aug-96 00:38:46 created by user: READC: reading file= 1 ISTART= 200 READC: 677 atoms were "free" READC: NUNIt= 1 READC: BEGIn= 20000 SKIP= 200 STOP= 40000 READC: TIMEstep= 0.00050000 ps header= CORD READC: complete. 101 coordinate sets were passed to calling routine AVECOR: average set and RMS have been copied to main set. X-PLOR>close refine.tra end ! disposition=delete doesn't work X-PLOR> X-PLOR>! Final minimization. X-PLOR> X-PLOR>minimize powell nstep=200 nprint=25 end POWELL: number of degrees of freedom= 2031 NBONDS: found 61685 intra-atom interactions NBONDS: found 61659 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-302.397 grad(E)=7.429 E(BOND)=9.464 E(ANGL)=98.235 | | E(DIHE)=0.000 E(IMPR)=12.463 E(VDW )=-297.387 E(ELEC)=-146.983 | | E(CDIH)=0.026 E(NOE )=8.387 E(PLAN)=13.398 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-323.654 grad(E)=3.921 E(BOND)=5.938 E(ANGL)=83.827 | | E(DIHE)=0.000 E(IMPR)=11.755 E(VDW )=-298.266 E(ELEC)=-148.593 | | E(CDIH)=0.073 E(NOE )=9.070 E(PLAN)=12.541 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0001 ----------------------- | Etotal =-329.421 grad(E)=2.500 E(BOND)=5.199 E(ANGL)=80.572 | | E(DIHE)=0.000 E(IMPR)=11.319 E(VDW )=-298.101 E(ELEC)=-150.289 | | E(CDIH)=0.072 E(NOE )=9.992 E(PLAN)=11.814 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-332.239 grad(E)=1.681 E(BOND)=5.245 E(ANGL)=79.890 | | E(DIHE)=0.000 E(IMPR)=11.116 E(VDW )=-297.283 E(ELEC)=-152.647 | | E(CDIH)=0.079 E(NOE )=10.135 E(PLAN)=11.226 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =-334.218 grad(E)=1.440 E(BOND)=5.239 E(ANGL)=79.627 | | E(DIHE)=0.000 E(IMPR)=11.015 E(VDW )=-296.927 E(ELEC)=-154.899 | | E(CDIH)=0.103 E(NOE )=10.737 E(PLAN)=10.888 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-335.608 grad(E)=1.167 E(BOND)=5.200 E(ANGL)=79.610 | | E(DIHE)=0.000 E(IMPR)=10.967 E(VDW )=-296.271 E(ELEC)=-156.686 | | E(CDIH)=0.129 E(NOE )=10.603 E(PLAN)=10.840 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0001 ----------------------- | Etotal =-336.797 grad(E)=0.857 E(BOND)=5.189 E(ANGL)=79.182 | | E(DIHE)=0.000 E(IMPR)=11.113 E(VDW )=-296.102 E(ELEC)=-157.909 | | E(CDIH)=0.154 E(NOE )=10.679 E(PLAN)=10.898 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-337.824 grad(E)=0.951 E(BOND)=5.165 E(ANGL)=78.871 | | E(DIHE)=0.000 E(IMPR)=11.096 E(VDW )=-295.940 E(ELEC)=-158.751 | | E(CDIH)=0.174 E(NOE )=10.409 E(PLAN)=11.151 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR>! Analyze and write out the final structure. X-PLOR> X-PLOR>print threshold=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.002 X-PLOR>evaluate ($rms_bond=$result) EVALUATE: symbol $RMS_BOND set to 0.183589E-02 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 0.000000E+00 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.634 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 0.633608 (real) X-PLOR>evaluate ($v_angl=$violations) EVALUATE: symbol $V_ANGL set to 0.000000E+00 (real) X-PLOR>print threshold=15 dihedrals CODDIH: dihedral type-based parameters retrieved (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 15.000: 0 X-PLOR>evaluate ($rms_dihe=$result) EVALUATE: symbol $RMS_DIHE set to 0.000000E+00 (real) X-PLOR>evaluate ($v_dihe=$violations) EVALUATE: symbol $V_DIHE set to 0.000000E+00 (real) X-PLOR>print threshold=5 impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.322 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 0.321732 (real) X-PLOR>evaluate ($v_impr=$violations) EVALUATE: symbol $V_IMPR set to 0.000000E+00 (real) X-PLOR>print threshold=0.2 noe NOEPRI: RMS diff. = 0.011, #(violat.> 0.2)= 0 of 928 NOEs NOEPRI: RMS diff. class NIL = 0.011, #(viol.> 0.2)= 0 of 928 NOEs X-PLOR>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.105908E-01 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 0 RMS deviation= 0.059 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.593135E-01 (real) X-PLOR>evaluate ($v_cdih=$violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR>set echo=off message=off end Energy: bond 5.16548, angle 78.8711, dihedral 0, improper 11.0963, NOE 10.4088, c-dihedral 0.174039, planar 11.1508, VdW -295.94, elec -158.751, total -337.824 RMSD: bond 1.835891E-03, angle 0.633608, dihedral 0, improper 0.321732, NOE 1.059076E-02, c-dihedral 5.931346E-02 Violations: bond 0, angle 0, dihedral 0, improper 0, NOE 0, c-dihedral 0 X-PLOR> X-PLOR>write coordinates output=refine.pdb end ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/refine.pdb opened. X-PLOR> X-PLOR>stop CSTACK: size= 200000 used= 227 current= 0 HEAP: maximum use= 134109 current use= 0 X-PLOR: total CPU time= 2909.1301 s X-PLOR: entry time at 00:38:16 18-Aug-96 X-PLOR: exit time at 01:27:29 18-Aug-96