X-PLOR: V3.840 user: on: Alpha/OSF at: 17-Aug-96 20:20:39 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=34454.4136962891 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 17:51:13 created by user: COOR>ATOM 1 P GUA A 1 -5.165 10.857 -2.959 1.00 0.00 A COOR>ATOM 2 O1P GUA A 1 -4.799 9.432 -3.160 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 62862 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-257.330 grad(E)=2.941 E(BOND)=6.728 E(ANGL)=87.039 | | E(DIHE)=0.000 E(IMPR)=11.854 E(VDW )=-298.575 E(ELEC)=-88.770 | | E(CDIH)=0.850 E(NOE )=15.283 E(PLAN)=8.260 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-265.652 grad(E)=1.626 E(BOND)=6.410 E(ANGL)=86.755 | | E(DIHE)=0.000 E(IMPR)=10.718 E(VDW )=-302.318 E(ELEC)=-91.295 | | E(CDIH)=0.783 E(NOE )=13.660 E(PLAN)=9.636 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =-271.316 grad(E)=2.729 E(BOND)=5.599 E(ANGL)=85.066 | | E(DIHE)=0.000 E(IMPR)=11.451 E(VDW )=-302.383 E(ELEC)=-94.798 | | E(CDIH)=0.736 E(NOE )=13.025 E(PLAN)=9.988 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-276.601 grad(E)=1.559 E(BOND)=5.999 E(ANGL)=84.909 | | E(DIHE)=0.000 E(IMPR)=11.347 E(VDW )=-303.981 E(ELEC)=-100.565 | | E(CDIH)=0.786 E(NOE )=14.701 E(PLAN)=10.203 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =-279.733 grad(E)=1.639 E(BOND)=6.197 E(ANGL)=84.766 | | E(DIHE)=0.000 E(IMPR)=11.728 E(VDW )=-304.510 E(ELEC)=-104.012 | | E(CDIH)=0.851 E(NOE )=15.116 E(PLAN)=10.131 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-282.230 grad(E)=1.968 E(BOND)=6.283 E(ANGL)=85.240 | | E(DIHE)=0.000 E(IMPR)=11.468 E(VDW )=-304.986 E(ELEC)=-107.053 | | E(CDIH)=0.754 E(NOE )=15.923 E(PLAN)=10.141 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =-284.388 grad(E)=1.550 E(BOND)=6.244 E(ANGL)=84.867 | | E(DIHE)=0.000 E(IMPR)=11.515 E(VDW )=-303.979 E(ELEC)=-109.256 | | E(CDIH)=0.731 E(NOE )=15.640 E(PLAN)=9.849 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-286.243 grad(E)=1.387 E(BOND)=6.032 E(ANGL)=84.739 | | E(DIHE)=0.000 E(IMPR)=11.412 E(VDW )=-303.718 E(ELEC)=-111.452 | | E(CDIH)=0.727 E(NOE )=15.993 E(PLAN)=10.025 | ------------------------------------------------------------------------------- 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= 288744919. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.04059 -0.00660 -0.01115 velocity [A/ps] : 0.13356 0.43524 -0.42174 ang. mom. [amu A/ps] : 6358.85658 13529.75763 -7822.67568 kin. ener. [Kcal/mol] : 3.10437 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.04059 -0.00660 -0.01115 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)=345.014 E(kin)=631.257 temperature=312.814 | | Etotal =-286.243 grad(E)=1.387 E(BOND)=6.032 E(ANGL)=84.739 | | E(DIHE)=0.000 E(IMPR)=11.412 E(VDW )=-303.718 E(ELEC)=-111.452 | | E(CDIH)=0.727 E(NOE )=15.993 E(PLAN)=10.025 | ------------------------------------------------------------------------------- NBONDS: found 63244 intra-atom interactions NBONDS: found 63249 intra-atom interactions %atoms "A -11 -ADE -O2' " and "A -12 -URI -H5' " only 1.48 A apart NBONDS: found 63390 intra-atom interactions NBONDS: found 63445 intra-atom interactions NBONDS: found 63485 intra-atom interactions WRITEC: CORD sets starting from step 200 are written every 200 steps WRITEC: where 677 atoms are "free" %atoms "A -11 -ADE -O2' " and "A -12 -URI -H5' " only 1.47 A apart NBONDS: found 63538 intra-atom interactions NBONDS: found 63553 intra-atom interactions NBONDS: found 63617 intra-atom interactions --------------- step= 250 at 0.12500 ps -------------------------------- | E(kin)+E(total)=925.479 E(kin)=569.173 temperature=282.049 | | Etotal =356.306 grad(E)=67.768 E(BOND)=204.635 E(ANGL)=391.908 | | E(DIHE)=0.000 E(IMPR)=91.891 E(VDW )=-280.921 E(ELEC)=-113.632 | | E(CDIH)=2.032 E(NOE )=49.827 E(PLAN)=10.566 | ------------------------------------------------------------------------------- NBONDS: found 63619 intra-atom interactions NBONDS: found 63564 intra-atom interactions NBONDS: found 63505 intra-atom interactions NBONDS: found 63469 intra-atom interactions NBONDS: found 63415 intra-atom interactions NBONDS: found 63345 intra-atom interactions NBONDS: found 63289 intra-atom interactions NBONDS: found 63194 intra-atom interactions NBONDS: found 63088 intra-atom interactions --------------- step= 500 at 0.25000 ps -------------------------------- | E(kin)+E(total)=890.027 E(kin)=607.345 temperature=300.965 | | Etotal =282.682 grad(E)=65.385 E(BOND)=215.344 E(ANGL)=317.421 | | E(DIHE)=0.000 E(IMPR)=96.082 E(VDW )=-294.472 E(ELEC)=-119.287 | | E(CDIH)=0.280 E(NOE )=54.826 E(PLAN)=12.488 | ------------------------------------------------------------------------------- NBONDS: found 63037 intra-atom interactions NBONDS: found 63009 intra-atom interactions NBONDS: found 62926 intra-atom interactions NBONDS: found 62850 intra-atom interactions NBONDS: found 62856 intra-atom interactions NBONDS: found 62823 intra-atom interactions NBONDS: found 62791 intra-atom interactions NBONDS: found 62808 intra-atom interactions --------------- step= 750 at 0.37500 ps -------------------------------- | E(kin)+E(total)=891.378 E(kin)=615.477 temperature=304.995 | | Etotal =275.901 grad(E)=64.698 E(BOND)=208.206 E(ANGL)=318.633 | | E(DIHE)=0.000 E(IMPR)=92.445 E(VDW )=-287.214 E(ELEC)=-127.398 | | E(CDIH)=1.725 E(NOE )=55.131 E(PLAN)=14.373 | ------------------------------------------------------------------------------- NBONDS: found 62826 intra-atom interactions NBONDS: found 62829 intra-atom interactions NBONDS: found 62810 intra-atom interactions NBONDS: found 62789 intra-atom interactions NBONDS: found 62763 intra-atom interactions NBONDS: found 62713 intra-atom interactions NBONDS: found 62697 intra-atom interactions NBONDS: found 62631 intra-atom interactions NBONDS: found 62600 intra-atom interactions NBONDS: found 62671 intra-atom interactions NBONDS: found 62759 intra-atom interactions --------------- step= 1000 at 0.50000 ps -------------------------------- | E(kin)+E(total)=896.545 E(kin)=588.325 temperature=291.540 | | Etotal =308.220 grad(E)=67.344 E(BOND)=207.703 E(ANGL)=348.627 | | E(DIHE)=0.000 E(IMPR)=101.823 E(VDW )=-279.977 E(ELEC)=-146.568 | | E(CDIH)=5.536 E(NOE )=55.405 E(PLAN)=15.672 | ------------------------------------------------------------------------------- NBONDS: found 62790 intra-atom interactions NBONDS: found 62939 intra-atom interactions NBONDS: found 62998 intra-atom interactions NBONDS: found 63121 intra-atom interactions NBONDS: found 63227 intra-atom interactions NBONDS: found 63289 intra-atom interactions NBONDS: found 63373 intra-atom interactions NBONDS: found 63437 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.46 A apart NBONDS: found 63552 intra-atom interactions NBONDS: found 63634 intra-atom interactions --------------- step= 1250 at 0.62500 ps -------------------------------- | E(kin)+E(total)=862.947 E(kin)=611.599 temperature=303.073 | | Etotal =251.348 grad(E)=64.368 E(BOND)=199.546 E(ANGL)=332.875 | | E(DIHE)=0.000 E(IMPR)=84.062 E(VDW )=-283.301 E(ELEC)=-141.872 | | E(CDIH)=1.941 E(NOE )=40.596 E(PLAN)=17.500 | ------------------------------------------------------------------------------- %atoms "A -11 -ADE -O2' " and "A -12 -URI -H5' " only 1.49 A apart NBONDS: found 63691 intra-atom interactions NBONDS: found 63727 intra-atom interactions NBONDS: found 63736 intra-atom interactions NBONDS: found 63820 intra-atom interactions NBONDS: found 63866 intra-atom interactions NBONDS: found 63851 intra-atom interactions %atoms "A -11 -ADE -O2' " and "A -12 -URI -H5' " only 1.43 A apart NBONDS: found 63855 intra-atom interactions %atoms "A -11 -ADE -O2' " and "A -12 -URI -H5' " only 1.47 A apart NBONDS: found 63857 intra-atom interactions NBONDS: found 63820 intra-atom interactions NBONDS: found 63829 intra-atom interactions NBONDS: found 63873 intra-atom interactions --------------- step= 1500 at 0.75000 ps -------------------------------- | E(kin)+E(total)=869.960 E(kin)=641.881 temperature=318.079 | | Etotal =228.079 grad(E)=61.711 E(BOND)=198.232 E(ANGL)=299.587 | | E(DIHE)=0.000 E(IMPR)=81.058 E(VDW )=-285.553 E(ELEC)=-131.305 | | E(CDIH)=5.067 E(NOE )=44.795 E(PLAN)=16.197 | ------------------------------------------------------------------------------- NBONDS: found 63880 intra-atom interactions NBONDS: found 64020 intra-atom interactions NBONDS: found 63973 intra-atom interactions NBONDS: found 63956 intra-atom interactions NBONDS: found 63862 intra-atom interactions NBONDS: found 63834 intra-atom interactions NBONDS: found 63771 intra-atom interactions --------------- step= 1750 at 0.87500 ps -------------------------------- | E(kin)+E(total)=902.215 E(kin)=621.317 temperature=307.889 | | Etotal =280.898 grad(E)=66.282 E(BOND)=192.433 E(ANGL)=365.739 | | E(DIHE)=0.000 E(IMPR)=80.477 E(VDW )=-295.049 E(ELEC)=-128.288 | | E(CDIH)=1.669 E(NOE )=50.395 E(PLAN)=13.523 | ------------------------------------------------------------------------------- NBONDS: found 63745 intra-atom interactions NBONDS: found 63763 intra-atom interactions NBONDS: found 63791 intra-atom interactions NBONDS: found 63830 intra-atom interactions NBONDS: found 63834 intra-atom interactions NBONDS: found 63887 intra-atom interactions NBONDS: found 63828 intra-atom interactions --------------- step= 2000 at 1.00000 ps -------------------------------- | E(kin)+E(total)=881.827 E(kin)=615.407 temperature=304.960 | | Etotal =266.421 grad(E)=62.766 E(BOND)=193.558 E(ANGL)=349.933 | | E(DIHE)=0.000 E(IMPR)=89.236 E(VDW )=-293.181 E(ELEC)=-134.697 | | E(CDIH)=0.291 E(NOE )=47.054 E(PLAN)=14.226 | ------------------------------------------------------------------------------- NBONDS: found 63805 intra-atom interactions NBONDS: found 63800 intra-atom interactions NBONDS: found 63792 intra-atom interactions NBONDS: found 63754 intra-atom interactions NBONDS: found 63701 intra-atom interactions NBONDS: found 63647 intra-atom interactions NBONDS: found 63617 intra-atom interactions NBONDS: found 63520 intra-atom interactions --------------- step= 2250 at 1.12500 ps -------------------------------- | E(kin)+E(total)=890.969 E(kin)=595.537 temperature=295.114 | | Etotal =295.432 grad(E)=65.753 E(BOND)=208.904 E(ANGL)=348.515 | | E(DIHE)=0.000 E(IMPR)=91.557 E(VDW )=-294.435 E(ELEC)=-129.058 | | E(CDIH)=2.003 E(NOE )=50.768 E(PLAN)=17.176 | ------------------------------------------------------------------------------- NBONDS: found 63500 intra-atom interactions NBONDS: found 63466 intra-atom interactions NBONDS: found 63440 intra-atom interactions NBONDS: found 63387 intra-atom interactions NBONDS: found 63283 intra-atom interactions NBONDS: found 63238 intra-atom interactions NBONDS: found 63233 intra-atom interactions NBONDS: found 63164 intra-atom interactions --------------- step= 2500 at 1.25000 ps -------------------------------- | E(kin)+E(total)=876.524 E(kin)=585.004 temperature=289.894 | | Etotal =291.520 grad(E)=67.483 E(BOND)=207.775 E(ANGL)=353.295 | | E(DIHE)=0.000 E(IMPR)=90.543 E(VDW )=-289.327 E(ELEC)=-133.726 | | E(CDIH)=3.871 E(NOE )=44.473 E(PLAN)=14.616 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=885.590 E(kin)=603.490 temperature=299.055 | | Etotal =282.100 grad(E)=65.157 E(BOND)=202.559 E(ANGL)=342.435 | | E(DIHE)=0.000 E(IMPR)=88.324 E(VDW )=-287.692 E(ELEC)=-128.957 | | E(CDIH)=2.135 E(NOE )=47.919 E(PLAN)=15.377 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=39.441 E(kin)=21.664 temperature=10.735 | | Etotal =29.532 grad(E)=1.932 E(BOND)=11.974 E(ANGL)=16.060 | | E(DIHE)=0.000 E(IMPR)=7.378 E(VDW )=5.880 E(ELEC)=10.080 | | E(CDIH)=1.474 E(NOE )=6.372 E(PLAN)=3.138 | ------------------------------------------------------------------------------- NBONDS: found 63090 intra-atom interactions NBONDS: found 62998 intra-atom interactions NBONDS: found 62975 intra-atom interactions NBONDS: found 63000 intra-atom interactions NBONDS: found 63046 intra-atom interactions NBONDS: found 63045 intra-atom interactions NBONDS: found 63069 intra-atom interactions NBONDS: found 62972 intra-atom interactions --------------- step= 2750 at 1.37500 ps -------------------------------- | E(kin)+E(total)=887.085 E(kin)=620.608 temperature=307.537 | | Etotal =266.476 grad(E)=64.276 E(BOND)=199.112 E(ANGL)=339.467 | | E(DIHE)=0.000 E(IMPR)=86.075 E(VDW )=-286.315 E(ELEC)=-137.951 | | E(CDIH)=2.281 E(NOE )=49.859 E(PLAN)=13.949 | ------------------------------------------------------------------------------- NBONDS: found 63009 intra-atom interactions NBONDS: found 62973 intra-atom interactions NBONDS: found 62923 intra-atom interactions NBONDS: found 62925 intra-atom interactions NBONDS: found 62874 intra-atom interactions NBONDS: found 62891 intra-atom interactions NBONDS: found 62912 intra-atom interactions NBONDS: found 62930 intra-atom interactions NBONDS: found 62856 intra-atom interactions NBONDS: found 62898 intra-atom interactions --------------- step= 3000 at 1.50000 ps -------------------------------- | E(kin)+E(total)=897.819 E(kin)=631.031 temperature=312.702 | | Etotal =266.788 grad(E)=63.832 E(BOND)=184.803 E(ANGL)=344.439 | | E(DIHE)=0.000 E(IMPR)=97.191 E(VDW )=-294.861 E(ELEC)=-126.574 | | E(CDIH)=1.289 E(NOE )=45.071 E(PLAN)=15.431 | ------------------------------------------------------------------------------- NBONDS: found 62889 intra-atom interactions NBONDS: found 62968 intra-atom interactions NBONDS: found 63140 intra-atom interactions NBONDS: found 63179 intra-atom interactions NBONDS: found 63212 intra-atom interactions NBONDS: found 63335 intra-atom interactions NBONDS: found 63405 intra-atom interactions --------------- step= 3250 at 1.62500 ps -------------------------------- | E(kin)+E(total)=880.868 E(kin)=587.351 temperature=291.057 | | Etotal =293.517 grad(E)=69.246 E(BOND)=203.289 E(ANGL)=363.891 | | E(DIHE)=0.000 E(IMPR)=94.928 E(VDW )=-284.884 E(ELEC)=-137.459 | | E(CDIH)=0.670 E(NOE )=37.566 E(PLAN)=15.515 | ------------------------------------------------------------------------------- NBONDS: found 63369 intra-atom interactions NBONDS: found 63328 intra-atom interactions NBONDS: found 63254 intra-atom interactions NBONDS: found 63187 intra-atom interactions NBONDS: found 63169 intra-atom interactions NBONDS: found 63135 intra-atom interactions NBONDS: found 63151 intra-atom interactions NBONDS: found 63156 intra-atom interactions NBONDS: found 63133 intra-atom interactions NBONDS: found 63118 intra-atom interactions --------------- step= 3500 at 1.75000 ps -------------------------------- | E(kin)+E(total)=879.859 E(kin)=615.104 temperature=304.810 | | Etotal =264.755 grad(E)=66.620 E(BOND)=190.321 E(ANGL)=357.940 | | E(DIHE)=0.000 E(IMPR)=82.334 E(VDW )=-286.454 E(ELEC)=-139.155 | | E(CDIH)=3.095 E(NOE )=42.051 E(PLAN)=14.624 | ------------------------------------------------------------------------------- NBONDS: found 63102 intra-atom interactions NBONDS: found 63090 intra-atom interactions NBONDS: found 63045 intra-atom interactions NBONDS: found 63060 intra-atom interactions NBONDS: found 63088 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.39 A apart NBONDS: found 63111 intra-atom interactions NBONDS: found 63094 intra-atom interactions NBONDS: found 63230 intra-atom interactions NBONDS: found 63273 intra-atom interactions NBONDS: found 63321 intra-atom interactions NBONDS: found 63447 intra-atom interactions --------------- step= 3750 at 1.87500 ps -------------------------------- | E(kin)+E(total)=876.698 E(kin)=601.175 temperature=297.907 | | Etotal =275.523 grad(E)=65.165 E(BOND)=192.209 E(ANGL)=357.161 | | E(DIHE)=0.000 E(IMPR)=90.153 E(VDW )=-289.692 E(ELEC)=-133.150 | | E(CDIH)=2.052 E(NOE )=40.261 E(PLAN)=16.529 | ------------------------------------------------------------------------------- NBONDS: found 63519 intra-atom interactions NBONDS: found 63553 intra-atom interactions NBONDS: found 63588 intra-atom interactions NBONDS: found 63594 intra-atom interactions NBONDS: found 63622 intra-atom interactions NBONDS: found 63659 intra-atom interactions NBONDS: found 63638 intra-atom interactions %atoms "A -10 -CYT -O5' " and "A -10 -CYT -H6 " only 1.50 A apart NBONDS: found 63642 intra-atom interactions NBONDS: found 63576 intra-atom interactions NBONDS: found 63525 intra-atom interactions NBONDS: found 63445 intra-atom interactions --------------- step= 4000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=888.897 E(kin)=611.007 temperature=302.780 | | Etotal =277.890 grad(E)=68.007 E(BOND)=200.088 E(ANGL)=345.784 | | E(DIHE)=0.000 E(IMPR)=90.673 E(VDW )=-287.795 E(ELEC)=-134.314 | | E(CDIH)=0.873 E(NOE )=49.924 E(PLAN)=12.656 | ------------------------------------------------------------------------------- NBONDS: found 63472 intra-atom interactions NBONDS: found 63452 intra-atom interactions NBONDS: found 63455 intra-atom interactions NBONDS: found 63407 intra-atom interactions NBONDS: found 63374 intra-atom interactions NBONDS: found 63367 intra-atom interactions NBONDS: found 63325 intra-atom interactions NBONDS: found 63295 intra-atom interactions NBONDS: found 63271 intra-atom interactions NBONDS: found 63256 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.47 A apart NBONDS: found 63295 intra-atom interactions --------------- step= 4250 at 2.12500 ps -------------------------------- | E(kin)+E(total)=860.758 E(kin)=606.582 temperature=300.587 | | Etotal =254.176 grad(E)=64.811 E(BOND)=184.607 E(ANGL)=348.915 | | E(DIHE)=0.000 E(IMPR)=92.201 E(VDW )=-282.954 E(ELEC)=-146.608 | | E(CDIH)=2.269 E(NOE )=40.971 E(PLAN)=14.774 | ------------------------------------------------------------------------------- NBONDS: found 63329 intra-atom interactions NBONDS: found 63356 intra-atom interactions NBONDS: found 63352 intra-atom interactions NBONDS: found 63424 intra-atom interactions NBONDS: found 63475 intra-atom interactions NBONDS: found 63439 intra-atom interactions NBONDS: found 63495 intra-atom interactions NBONDS: found 63524 intra-atom interactions NBONDS: found 63511 intra-atom interactions NBONDS: found 63576 intra-atom interactions --------------- step= 4500 at 2.25000 ps -------------------------------- | E(kin)+E(total)=898.999 E(kin)=605.968 temperature=300.283 | | Etotal =293.031 grad(E)=67.303 E(BOND)=203.435 E(ANGL)=353.426 | | E(DIHE)=0.000 E(IMPR)=96.498 E(VDW )=-286.968 E(ELEC)=-137.335 | | E(CDIH)=2.139 E(NOE )=46.281 E(PLAN)=15.556 | ------------------------------------------------------------------------------- NBONDS: found 63600 intra-atom interactions NBONDS: found 63559 intra-atom interactions NBONDS: found 63615 intra-atom interactions NBONDS: found 63655 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.48 A apart NBONDS: found 63605 intra-atom interactions NBONDS: found 63595 intra-atom interactions NBONDS: found 63589 intra-atom interactions NBONDS: found 63547 intra-atom interactions NBONDS: found 63490 intra-atom interactions NBONDS: found 63492 intra-atom interactions NBONDS: found 63470 intra-atom interactions NBONDS: found 63459 intra-atom interactions --------------- step= 4750 at 2.37500 ps -------------------------------- | E(kin)+E(total)=881.849 E(kin)=612.570 temperature=303.554 | | Etotal =269.279 grad(E)=67.034 E(BOND)=203.137 E(ANGL)=353.057 | | E(DIHE)=0.000 E(IMPR)=94.478 E(VDW )=-298.736 E(ELEC)=-140.989 | | E(CDIH)=0.048 E(NOE )=47.055 E(PLAN)=11.230 | ------------------------------------------------------------------------------- NBONDS: found 63460 intra-atom interactions NBONDS: found 63488 intra-atom interactions NBONDS: found 63547 intra-atom interactions NBONDS: found 63577 intra-atom interactions NBONDS: found 63599 intra-atom interactions NBONDS: found 63715 intra-atom interactions NBONDS: found 63800 intra-atom interactions NBONDS: found 63927 intra-atom interactions --------------- step= 5000 at 2.50000 ps -------------------------------- | E(kin)+E(total)=908.061 E(kin)=635.842 temperature=315.087 | | Etotal =272.219 grad(E)=68.104 E(BOND)=191.473 E(ANGL)=344.309 | | E(DIHE)=0.000 E(IMPR)=93.010 E(VDW )=-280.499 E(ELEC)=-135.051 | | E(CDIH)=0.388 E(NOE )=44.467 E(PLAN)=14.121 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=880.551 E(kin)=605.367 temperature=299.985 | | Etotal =275.184 grad(E)=66.223 E(BOND)=199.108 E(ANGL)=346.409 | | E(DIHE)=0.000 E(IMPR)=91.211 E(VDW )=-287.483 E(ELEC)=-136.434 | | E(CDIH)=1.598 E(NOE )=45.342 E(PLAN)=15.434 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=13.514 E(kin)=12.691 temperature=6.289 | | Etotal =18.181 grad(E)=1.518 E(BOND)=9.797 E(ANGL)=12.315 | | E(DIHE)=0.000 E(IMPR)=6.488 E(VDW )=5.150 E(ELEC)=4.372 | | E(CDIH)=1.298 E(NOE )=5.710 E(PLAN)=2.037 | ------------------------------------------------------------------------------- --------------- averages for last 5000 steps ----------------------------- | E(kin)+E(total)=883.070 E(kin)=604.428 temperature=299.520 | | Etotal =278.642 grad(E)=65.690 E(BOND)=200.833 E(ANGL)=344.422 | | E(DIHE)=0.000 E(IMPR)=89.767 E(VDW )=-287.587 E(ELEC)=-132.695 | | E(CDIH)=1.867 E(NOE )=46.631 E(PLAN)=15.406 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5000 steps ----------------------- | E(kin)+E(total)=29.588 E(kin)=17.778 temperature=8.810 | | Etotal =24.765 grad(E)=1.817 E(BOND)=11.075 E(ANGL)=14.448 | | E(DIHE)=0.000 E(IMPR)=7.096 E(VDW )=5.528 E(ELEC)=8.622 | | E(CDIH)=1.415 E(NOE )=6.186 E(PLAN)=2.645 | ------------------------------------------------------------------------------- NBONDS: found 63930 intra-atom interactions NBONDS: found 63983 intra-atom interactions NBONDS: found 63976 intra-atom interactions NBONDS: found 63998 intra-atom interactions NBONDS: found 64042 intra-atom interactions NBONDS: found 64023 intra-atom interactions --------------- step= 5250 at 2.62500 ps -------------------------------- | E(kin)+E(total)=895.768 E(kin)=591.077 temperature=292.903 | | Etotal =304.691 grad(E)=69.945 E(BOND)=225.230 E(ANGL)=352.255 | | E(DIHE)=0.000 E(IMPR)=85.369 E(VDW )=-295.949 E(ELEC)=-120.306 | | E(CDIH)=1.461 E(NOE )=42.216 E(PLAN)=14.415 | ------------------------------------------------------------------------------- NBONDS: found 63998 intra-atom interactions NBONDS: found 64099 intra-atom interactions NBONDS: found 64089 intra-atom interactions NBONDS: found 64094 intra-atom interactions NBONDS: found 64096 intra-atom interactions NBONDS: found 64036 intra-atom interactions NBONDS: found 63994 intra-atom interactions NBONDS: found 64004 intra-atom interactions --------------- step= 5500 at 2.75000 ps -------------------------------- | E(kin)+E(total)=887.454 E(kin)=622.468 temperature=308.459 | | Etotal =264.986 grad(E)=67.509 E(BOND)=218.086 E(ANGL)=331.678 | | E(DIHE)=0.000 E(IMPR)=84.126 E(VDW )=-295.851 E(ELEC)=-130.871 | | E(CDIH)=1.875 E(NOE )=42.230 E(PLAN)=13.713 | ------------------------------------------------------------------------------- NBONDS: found 64085 intra-atom interactions NBONDS: found 64125 intra-atom interactions NBONDS: found 64165 intra-atom interactions NBONDS: found 64165 intra-atom interactions NBONDS: found 64063 intra-atom interactions NBONDS: found 64062 intra-atom interactions --------------- step= 5750 at 2.87500 ps -------------------------------- | E(kin)+E(total)=903.809 E(kin)=603.967 temperature=299.291 | | Etotal =299.842 grad(E)=68.596 E(BOND)=219.675 E(ANGL)=343.704 | | E(DIHE)=0.000 E(IMPR)=96.565 E(VDW )=-290.003 E(ELEC)=-132.565 | | E(CDIH)=0.944 E(NOE )=45.969 E(PLAN)=15.553 | ------------------------------------------------------------------------------- NBONDS: found 63960 intra-atom interactions NBONDS: found 63893 intra-atom interactions NBONDS: found 63777 intra-atom interactions NBONDS: found 63666 intra-atom interactions NBONDS: found 63526 intra-atom interactions NBONDS: found 63422 intra-atom interactions NBONDS: found 63362 intra-atom interactions --------------- step= 6000 at 3.00000 ps -------------------------------- | E(kin)+E(total)=853.518 E(kin)=584.378 temperature=289.584 | | Etotal =269.140 grad(E)=67.102 E(BOND)=212.336 E(ANGL)=345.680 | | E(DIHE)=0.000 E(IMPR)=90.458 E(VDW )=-290.052 E(ELEC)=-133.563 | | E(CDIH)=0.703 E(NOE )=30.411 E(PLAN)=13.168 | ------------------------------------------------------------------------------- NBONDS: found 63281 intra-atom interactions NBONDS: found 63249 intra-atom interactions NBONDS: found 63190 intra-atom interactions NBONDS: found 63197 intra-atom interactions NBONDS: found 63192 intra-atom interactions NBONDS: found 63244 intra-atom interactions --------------- step= 6250 at 3.12500 ps -------------------------------- | E(kin)+E(total)=898.197 E(kin)=596.931 temperature=295.805 | | Etotal =301.265 grad(E)=67.265 E(BOND)=214.816 E(ANGL)=349.422 | | E(DIHE)=0.000 E(IMPR)=96.940 E(VDW )=-288.325 E(ELEC)=-128.813 | | E(CDIH)=2.297 E(NOE )=41.008 E(PLAN)=13.920 | ------------------------------------------------------------------------------- NBONDS: found 63070 intra-atom interactions NBONDS: found 62998 intra-atom interactions NBONDS: found 62932 intra-atom interactions NBONDS: found 62894 intra-atom interactions NBONDS: found 62868 intra-atom interactions NBONDS: found 62808 intra-atom interactions --------------- step= 6500 at 3.25000 ps -------------------------------- | E(kin)+E(total)=881.787 E(kin)=616.448 temperature=305.476 | | Etotal =265.339 grad(E)=66.498 E(BOND)=212.639 E(ANGL)=325.431 | | E(DIHE)=0.000 E(IMPR)=87.125 E(VDW )=-280.380 E(ELEC)=-140.639 | | E(CDIH)=4.575 E(NOE )=41.303 E(PLAN)=15.286 | ------------------------------------------------------------------------------- NBONDS: found 62662 intra-atom interactions NBONDS: found 62539 intra-atom interactions NBONDS: found 62462 intra-atom interactions NBONDS: found 62408 intra-atom interactions NBONDS: found 62337 intra-atom interactions NBONDS: found 62292 intra-atom interactions NBONDS: found 62227 intra-atom interactions NBONDS: found 62199 intra-atom interactions --------------- step= 6750 at 3.37500 ps -------------------------------- | E(kin)+E(total)=876.472 E(kin)=603.119 temperature=298.871 | | Etotal =273.353 grad(E)=67.561 E(BOND)=217.410 E(ANGL)=326.659 | | E(DIHE)=0.000 E(IMPR)=100.744 E(VDW )=-290.545 E(ELEC)=-138.075 | | E(CDIH)=0.588 E(NOE )=42.360 E(PLAN)=14.212 | ------------------------------------------------------------------------------- NBONDS: found 62171 intra-atom interactions NBONDS: found 62140 intra-atom interactions NBONDS: found 62166 intra-atom interactions NBONDS: found 62198 intra-atom interactions NBONDS: found 62176 intra-atom interactions NBONDS: found 62152 intra-atom interactions NBONDS: found 62128 intra-atom interactions --------------- step= 7000 at 3.50000 ps -------------------------------- | E(kin)+E(total)=888.876 E(kin)=603.790 temperature=299.203 | | Etotal =285.085 grad(E)=67.361 E(BOND)=203.795 E(ANGL)=352.367 | | E(DIHE)=0.000 E(IMPR)=87.044 E(VDW )=-294.736 E(ELEC)=-126.474 | | E(CDIH)=2.083 E(NOE )=42.026 E(PLAN)=18.980 | ------------------------------------------------------------------------------- NBONDS: found 62075 intra-atom interactions NBONDS: found 62118 intra-atom interactions NBONDS: found 62089 intra-atom interactions NBONDS: found 62042 intra-atom interactions NBONDS: found 62060 intra-atom interactions NBONDS: found 62071 intra-atom interactions NBONDS: found 62074 intra-atom interactions --------------- step= 7250 at 3.62500 ps -------------------------------- | E(kin)+E(total)=897.089 E(kin)=622.157 temperature=308.305 | | Etotal =274.932 grad(E)=66.300 E(BOND)=197.041 E(ANGL)=354.495 | | E(DIHE)=0.000 E(IMPR)=90.403 E(VDW )=-296.106 E(ELEC)=-121.055 | | E(CDIH)=1.342 E(NOE )=33.010 E(PLAN)=15.802 | ------------------------------------------------------------------------------- NBONDS: found 62099 intra-atom interactions NBONDS: found 62060 intra-atom interactions NBONDS: found 62054 intra-atom interactions NBONDS: found 61915 intra-atom interactions NBONDS: found 61920 intra-atom interactions NBONDS: found 62025 intra-atom interactions --------------- step= 7500 at 3.75000 ps -------------------------------- | E(kin)+E(total)=898.098 E(kin)=612.507 temperature=303.523 | | Etotal =285.591 grad(E)=68.022 E(BOND)=225.162 E(ANGL)=333.736 | | E(DIHE)=0.000 E(IMPR)=90.855 E(VDW )=-287.190 E(ELEC)=-135.171 | | E(CDIH)=0.756 E(NOE )=41.269 E(PLAN)=16.172 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=884.141 E(kin)=605.510 temperature=300.056 | | Etotal =278.630 grad(E)=67.108 E(BOND)=209.466 E(ANGL)=341.715 | | E(DIHE)=0.000 E(IMPR)=90.353 E(VDW )=-288.366 E(ELEC)=-131.625 | | E(CDIH)=1.449 E(NOE )=40.705 E(PLAN)=14.933 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=11.741 E(kin)=12.679 temperature=6.283 | | Etotal =16.858 grad(E)=1.531 E(BOND)=9.906 E(ANGL)=11.494 | | E(DIHE)=0.000 E(IMPR)=6.557 E(VDW )=5.204 E(ELEC)=5.971 | | E(CDIH)=1.146 E(NOE )=5.594 E(PLAN)=2.002 | ------------------------------------------------------------------------------- --------------- averages for last 7500 steps ----------------------------- | E(kin)+E(total)=883.427 E(kin)=604.789 temperature=299.698 | | Etotal =278.638 grad(E)=66.163 E(BOND)=203.711 E(ANGL)=343.520 | | E(DIHE)=0.000 E(IMPR)=89.962 E(VDW )=-287.847 E(ELEC)=-132.339 | | E(CDIH)=1.728 E(NOE )=44.655 E(PLAN)=15.248 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 7500 steps ----------------------- | E(kin)+E(total)=25.097 E(kin)=16.265 temperature=8.060 | | Etotal =22.441 grad(E)=1.852 E(BOND)=11.448 E(ANGL)=13.595 | | E(DIHE)=0.000 E(IMPR)=6.927 E(VDW )=5.434 E(ELEC)=7.855 | | E(CDIH)=1.346 E(NOE )=6.614 E(PLAN)=2.460 | ------------------------------------------------------------------------------- NBONDS: found 62011 intra-atom interactions NBONDS: found 62018 intra-atom interactions NBONDS: found 62019 intra-atom interactions NBONDS: found 61975 intra-atom interactions NBONDS: found 61873 intra-atom interactions NBONDS: found 61714 intra-atom interactions NBONDS: found 61673 intra-atom interactions --------------- step= 7750 at 3.87500 ps -------------------------------- | E(kin)+E(total)=888.540 E(kin)=609.290 temperature=301.929 | | Etotal =279.250 grad(E)=67.623 E(BOND)=214.904 E(ANGL)=343.092 | | E(DIHE)=0.000 E(IMPR)=91.191 E(VDW )=-286.603 E(ELEC)=-140.430 | | E(CDIH)=1.634 E(NOE )=39.900 E(PLAN)=15.564 | ------------------------------------------------------------------------------- NBONDS: found 61627 intra-atom interactions NBONDS: found 61565 intra-atom interactions NBONDS: found 61534 intra-atom interactions NBONDS: found 61512 intra-atom interactions NBONDS: found 61457 intra-atom interactions NBONDS: found 61415 intra-atom interactions NBONDS: found 61391 intra-atom interactions NBONDS: found 61377 intra-atom interactions --------------- step= 8000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=876.125 E(kin)=594.986 temperature=294.841 | | Etotal =281.138 grad(E)=66.967 E(BOND)=207.516 E(ANGL)=342.651 | | E(DIHE)=0.000 E(IMPR)=91.557 E(VDW )=-281.249 E(ELEC)=-144.019 | | E(CDIH)=2.216 E(NOE )=43.542 E(PLAN)=18.925 | ------------------------------------------------------------------------------- NBONDS: found 61356 intra-atom interactions NBONDS: found 61343 intra-atom interactions NBONDS: found 61352 intra-atom interactions NBONDS: found 61390 intra-atom interactions NBONDS: found 61426 intra-atom interactions NBONDS: found 61470 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.48 A apart NBONDS: found 61510 intra-atom interactions --------------- step= 8250 at 4.12500 ps -------------------------------- | E(kin)+E(total)=883.159 E(kin)=591.393 temperature=293.060 | | Etotal =291.766 grad(E)=68.403 E(BOND)=202.893 E(ANGL)=374.962 | | E(DIHE)=0.000 E(IMPR)=88.685 E(VDW )=-288.527 E(ELEC)=-144.925 | | E(CDIH)=1.941 E(NOE )=38.039 E(PLAN)=18.697 | ------------------------------------------------------------------------------- NBONDS: found 61564 intra-atom interactions NBONDS: found 61582 intra-atom interactions NBONDS: found 61574 intra-atom interactions NBONDS: found 61591 intra-atom interactions NBONDS: found 61606 intra-atom interactions NBONDS: found 61698 intra-atom interactions --------------- step= 8500 at 4.25000 ps -------------------------------- | E(kin)+E(total)=877.424 E(kin)=611.116 temperature=302.834 | | Etotal =266.308 grad(E)=68.185 E(BOND)=204.162 E(ANGL)=342.274 | | E(DIHE)=0.000 E(IMPR)=92.796 E(VDW )=-289.151 E(ELEC)=-138.314 | | E(CDIH)=0.207 E(NOE )=39.547 E(PLAN)=14.789 | ------------------------------------------------------------------------------- NBONDS: found 61687 intra-atom interactions NBONDS: found 61621 intra-atom interactions NBONDS: found 61603 intra-atom interactions NBONDS: found 61603 intra-atom interactions NBONDS: found 61598 intra-atom interactions NBONDS: found 61604 intra-atom interactions NBONDS: found 61551 intra-atom interactions --------------- step= 8750 at 4.37500 ps -------------------------------- | E(kin)+E(total)=875.488 E(kin)=617.147 temperature=305.822 | | Etotal =258.342 grad(E)=66.049 E(BOND)=213.921 E(ANGL)=328.307 | | E(DIHE)=0.000 E(IMPR)=96.076 E(VDW )=-276.726 E(ELEC)=-152.575 | | E(CDIH)=1.496 E(NOE )=34.389 E(PLAN)=13.452 | ------------------------------------------------------------------------------- NBONDS: found 61556 intra-atom interactions NBONDS: found 61563 intra-atom interactions NBONDS: found 61542 intra-atom interactions NBONDS: found 61550 intra-atom interactions NBONDS: found 61582 intra-atom interactions NBONDS: found 61557 intra-atom interactions NBONDS: found 61509 intra-atom interactions NBONDS: found 61572 intra-atom interactions --------------- step= 9000 at 4.50000 ps -------------------------------- | E(kin)+E(total)=864.591 E(kin)=615.925 temperature=305.217 | | Etotal =248.666 grad(E)=66.980 E(BOND)=198.531 E(ANGL)=340.737 | | E(DIHE)=0.000 E(IMPR)=92.331 E(VDW )=-292.383 E(ELEC)=-144.484 | | E(CDIH)=1.348 E(NOE )=40.205 E(PLAN)=12.380 | ------------------------------------------------------------------------------- NBONDS: found 61561 intra-atom interactions NBONDS: found 61610 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.50 A apart NBONDS: found 61703 intra-atom interactions NBONDS: found 61766 intra-atom interactions NBONDS: found 61798 intra-atom interactions NBONDS: found 61872 intra-atom interactions NBONDS: found 61875 intra-atom interactions NBONDS: found 61837 intra-atom interactions --------------- step= 9250 at 4.62500 ps -------------------------------- | E(kin)+E(total)=889.961 E(kin)=598.470 temperature=296.567 | | Etotal =291.491 grad(E)=67.008 E(BOND)=213.413 E(ANGL)=359.883 | | E(DIHE)=0.000 E(IMPR)=96.116 E(VDW )=-287.106 E(ELEC)=-147.011 | | E(CDIH)=1.181 E(NOE )=40.038 E(PLAN)=14.976 | ------------------------------------------------------------------------------- NBONDS: found 61828 intra-atom interactions NBONDS: found 61821 intra-atom interactions NBONDS: found 61821 intra-atom interactions NBONDS: found 61857 intra-atom interactions NBONDS: found 61956 intra-atom interactions NBONDS: found 62062 intra-atom interactions NBONDS: found 62113 intra-atom interactions NBONDS: found 62173 intra-atom interactions NBONDS: found 62229 intra-atom interactions NBONDS: found 62251 intra-atom interactions --------------- step= 9500 at 4.75000 ps -------------------------------- | E(kin)+E(total)=880.525 E(kin)=619.278 temperature=306.878 | | Etotal =261.247 grad(E)=65.084 E(BOND)=202.033 E(ANGL)=335.214 | | E(DIHE)=0.000 E(IMPR)=100.129 E(VDW )=-295.728 E(ELEC)=-137.388 | | E(CDIH)=3.481 E(NOE )=38.826 E(PLAN)=14.679 | ------------------------------------------------------------------------------- NBONDS: found 62343 intra-atom interactions NBONDS: found 62379 intra-atom interactions NBONDS: found 62421 intra-atom interactions NBONDS: found 62438 intra-atom interactions NBONDS: found 62402 intra-atom interactions NBONDS: found 62394 intra-atom interactions NBONDS: found 62412 intra-atom interactions --------------- step= 9750 at 4.87500 ps -------------------------------- | E(kin)+E(total)=910.269 E(kin)=586.339 temperature=290.556 | | Etotal =323.930 grad(E)=69.910 E(BOND)=210.887 E(ANGL)=376.933 | | E(DIHE)=0.000 E(IMPR)=108.585 E(VDW )=-295.369 E(ELEC)=-136.033 | | E(CDIH)=0.404 E(NOE )=42.881 E(PLAN)=15.643 | ------------------------------------------------------------------------------- NBONDS: found 62426 intra-atom interactions NBONDS: found 62427 intra-atom interactions NBONDS: found 62432 intra-atom interactions NBONDS: found 62421 intra-atom interactions NBONDS: found 62398 intra-atom interactions NBONDS: found 62390 intra-atom interactions NBONDS: found 62413 intra-atom interactions NBONDS: found 62418 intra-atom interactions NBONDS: found 62429 intra-atom interactions --------------- step= 10000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=873.046 E(kin)=593.614 temperature=294.161 | | Etotal =279.431 grad(E)=69.194 E(BOND)=210.970 E(ANGL)=335.079 | | E(DIHE)=0.000 E(IMPR)=97.135 E(VDW )=-290.412 E(ELEC)=-133.767 | | E(CDIH)=0.745 E(NOE )=45.586 E(PLAN)=14.095 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=880.492 E(kin)=605.583 temperature=300.092 | | Etotal =274.909 grad(E)=67.291 E(BOND)=208.785 E(ANGL)=344.835 | | E(DIHE)=0.000 E(IMPR)=92.483 E(VDW )=-287.204 E(ELEC)=-140.126 | | E(CDIH)=1.548 E(NOE )=39.298 E(PLAN)=15.290 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=12.104 E(kin)=12.520 temperature=6.204 | | Etotal =17.023 grad(E)=1.514 E(BOND)=9.425 E(ANGL)=10.941 | | E(DIHE)=0.000 E(IMPR)=7.086 E(VDW )=5.066 E(ELEC)=5.081 | | E(CDIH)=1.210 E(NOE )=5.446 E(PLAN)=2.020 | ------------------------------------------------------------------------------- --------------- averages for last 10000 steps ----------------------------- | E(kin)+E(total)=882.693 E(kin)=604.988 temperature=299.797 | | Etotal =277.706 grad(E)=66.445 E(BOND)=204.979 E(ANGL)=343.849 | | E(DIHE)=0.000 E(IMPR)=90.593 E(VDW )=-287.686 E(ELEC)=-134.285 | | E(CDIH)=1.683 E(NOE )=43.316 E(PLAN)=15.258 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10000 steps ----------------------- | E(kin)+E(total)=22.597 E(kin)=15.418 temperature=7.640 | | Etotal =21.278 grad(E)=1.839 E(BOND)=11.195 E(ANGL)=12.995 | | E(DIHE)=0.000 E(IMPR)=7.052 E(VDW )=5.352 E(ELEC)=8.006 | | E(CDIH)=1.315 E(NOE )=6.753 E(PLAN)=2.358 | ------------------------------------------------------------------------------- NBONDS: found 62413 intra-atom interactions NBONDS: found 62398 intra-atom interactions NBONDS: found 62444 intra-atom interactions NBONDS: found 62543 intra-atom interactions NBONDS: found 62578 intra-atom interactions NBONDS: found 62660 intra-atom interactions NBONDS: found 62775 intra-atom interactions --------------- step= 10250 at 5.12500 ps -------------------------------- | E(kin)+E(total)=876.085 E(kin)=606.587 temperature=300.589 | | Etotal =269.498 grad(E)=69.112 E(BOND)=201.079 E(ANGL)=341.153 | | E(DIHE)=0.000 E(IMPR)=90.442 E(VDW )=-294.928 E(ELEC)=-135.176 | | E(CDIH)=3.492 E(NOE )=46.240 E(PLAN)=17.197 | ------------------------------------------------------------------------------- NBONDS: found 62819 intra-atom interactions NBONDS: found 62909 intra-atom interactions NBONDS: found 62936 intra-atom interactions NBONDS: found 62942 intra-atom interactions NBONDS: found 62900 intra-atom interactions NBONDS: found 62870 intra-atom interactions NBONDS: found 62928 intra-atom interactions NBONDS: found 62999 intra-atom interactions NBONDS: found 63021 intra-atom interactions --------------- step= 10500 at 5.25000 ps -------------------------------- | E(kin)+E(total)=877.143 E(kin)=610.849 temperature=302.701 | | Etotal =266.294 grad(E)=65.712 E(BOND)=199.292 E(ANGL)=348.235 | | E(DIHE)=0.000 E(IMPR)=96.228 E(VDW )=-296.024 E(ELEC)=-130.986 | | E(CDIH)=1.331 E(NOE )=35.289 E(PLAN)=12.931 | ------------------------------------------------------------------------------- NBONDS: found 63077 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.47 A apart NBONDS: found 63132 intra-atom interactions NBONDS: found 63146 intra-atom interactions NBONDS: found 63136 intra-atom interactions NBONDS: found 63122 intra-atom interactions NBONDS: found 63072 intra-atom interactions NBONDS: found 63093 intra-atom interactions NBONDS: found 63104 intra-atom interactions NBONDS: found 63141 intra-atom interactions NBONDS: found 63121 intra-atom interactions --------------- step= 10750 at 5.37500 ps -------------------------------- | E(kin)+E(total)=886.525 E(kin)=595.736 temperature=295.212 | | Etotal =290.789 grad(E)=69.082 E(BOND)=203.741 E(ANGL)=361.904 | | E(DIHE)=0.000 E(IMPR)=90.757 E(VDW )=-293.374 E(ELEC)=-132.018 | | E(CDIH)=0.665 E(NOE )=43.350 E(PLAN)=15.765 | ------------------------------------------------------------------------------- %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.48 A apart NBONDS: found 63107 intra-atom interactions NBONDS: found 63129 intra-atom interactions NBONDS: found 63079 intra-atom interactions NBONDS: found 63078 intra-atom interactions NBONDS: found 63090 intra-atom interactions NBONDS: found 63114 intra-atom interactions NBONDS: found 63073 intra-atom interactions --------------- step= 11000 at 5.50000 ps -------------------------------- | E(kin)+E(total)=875.930 E(kin)=611.583 temperature=303.065 | | Etotal =264.347 grad(E)=66.415 E(BOND)=197.641 E(ANGL)=345.528 | | E(DIHE)=0.000 E(IMPR)=89.891 E(VDW )=-292.752 E(ELEC)=-129.141 | | E(CDIH)=0.122 E(NOE )=38.807 E(PLAN)=14.250 | ------------------------------------------------------------------------------- NBONDS: found 63017 intra-atom interactions NBONDS: found 62928 intra-atom interactions NBONDS: found 62923 intra-atom interactions NBONDS: found 62863 intra-atom interactions NBONDS: found 62798 intra-atom interactions NBONDS: found 62795 intra-atom interactions NBONDS: found 62757 intra-atom interactions NBONDS: found 62773 intra-atom interactions %atoms "A -8 -CYT -HO2'" and "A -9 -URI -H5' " only 1.48 A apart NBONDS: found 62789 intra-atom interactions --------------- step= 11250 at 5.62500 ps -------------------------------- | E(kin)+E(total)=902.364 E(kin)=605.712 temperature=300.156 | | Etotal =296.653 grad(E)=68.433 E(BOND)=222.915 E(ANGL)=359.659 | | E(DIHE)=0.000 E(IMPR)=94.105 E(VDW )=-300.993 E(ELEC)=-139.964 | | E(CDIH)=0.176 E(NOE )=42.953 E(PLAN)=17.800 | ------------------------------------------------------------------------------- NBONDS: found 62789 intra-atom interactions NBONDS: found 62842 intra-atom interactions NBONDS: found 62862 intra-atom interactions NBONDS: found 62910 intra-atom interactions NBONDS: found 62995 intra-atom interactions NBONDS: found 63020 intra-atom interactions NBONDS: found 63042 intra-atom interactions NBONDS: found 63051 intra-atom interactions NBONDS: found 63060 intra-atom interactions NBONDS: found 63064 intra-atom interactions --------------- step= 11500 at 5.75000 ps -------------------------------- | E(kin)+E(total)=889.356 E(kin)=617.601 temperature=306.047 | | Etotal =271.754 grad(E)=69.122 E(BOND)=213.089 E(ANGL)=353.563 | | E(DIHE)=0.000 E(IMPR)=81.822 E(VDW )=-286.382 E(ELEC)=-141.960 | | E(CDIH)=1.208 E(NOE )=35.808 E(PLAN)=14.607 | ------------------------------------------------------------------------------- NBONDS: found 63079 intra-atom interactions NBONDS: found 63093 intra-atom interactions NBONDS: found 63115 intra-atom interactions NBONDS: found 63113 intra-atom interactions NBONDS: found 63132 intra-atom interactions NBONDS: found 63107 intra-atom interactions NBONDS: found 63095 intra-atom interactions NBONDS: found 63017 intra-atom interactions --------------- step= 11750 at 5.87500 ps -------------------------------- | E(kin)+E(total)=880.294 E(kin)=614.736 temperature=304.628 | | Etotal =265.558 grad(E)=65.797 E(BOND)=224.406 E(ANGL)=323.586 | | E(DIHE)=0.000 E(IMPR)=82.175 E(VDW )=-295.767 E(ELEC)=-129.765 | | E(CDIH)=1.693 E(NOE )=44.356 E(PLAN)=14.874 | ------------------------------------------------------------------------------- NBONDS: found 62887 intra-atom interactions NBONDS: found 62837 intra-atom interactions NBONDS: found 62813 intra-atom interactions NBONDS: found 62793 intra-atom interactions NBONDS: found 62744 intra-atom interactions NBONDS: found 62758 intra-atom interactions NBONDS: found 62715 intra-atom interactions NBONDS: found 62639 intra-atom interactions --------------- step= 12000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=861.006 E(kin)=586.151 temperature=290.463 | | Etotal =274.855 grad(E)=66.613 E(BOND)=223.374 E(ANGL)=323.822 | | E(DIHE)=0.000 E(IMPR)=95.138 E(VDW )=-284.178 E(ELEC)=-139.183 | | E(CDIH)=3.439 E(NOE )=36.843 E(PLAN)=15.600 | ------------------------------------------------------------------------------- NBONDS: found 62636 intra-atom interactions NBONDS: found 62597 intra-atom interactions NBONDS: found 62604 intra-atom interactions NBONDS: found 62590 intra-atom interactions NBONDS: found 62632 intra-atom interactions NBONDS: found 62658 intra-atom interactions NBONDS: found 62646 intra-atom interactions NBONDS: found 62655 intra-atom interactions --------------- step= 12250 at 6.12500 ps -------------------------------- | E(kin)+E(total)=886.598 E(kin)=610.254 temperature=302.406 | | Etotal =276.345 grad(E)=67.236 E(BOND)=205.223 E(ANGL)=331.512 | | E(DIHE)=0.000 E(IMPR)=100.768 E(VDW )=-284.786 E(ELEC)=-144.102 | | E(CDIH)=2.228 E(NOE )=45.964 E(PLAN)=19.537 | ------------------------------------------------------------------------------- NBONDS: found 62642 intra-atom interactions NBONDS: found 62620 intra-atom interactions NBONDS: found 62626 intra-atom interactions NBONDS: found 62595 intra-atom interactions NBONDS: found 62527 intra-atom interactions NBONDS: found 62484 intra-atom interactions NBONDS: found 62495 intra-atom interactions NBONDS: found 62444 intra-atom interactions NBONDS: found 62393 intra-atom interactions --------------- step= 12500 at 6.25000 ps -------------------------------- | E(kin)+E(total)=868.697 E(kin)=608.615 temperature=301.594 | | Etotal =260.082 grad(E)=70.031 E(BOND)=207.658 E(ANGL)=338.392 | | E(DIHE)=0.000 E(IMPR)=98.604 E(VDW )=-289.834 E(ELEC)=-141.587 | | E(CDIH)=2.120 E(NOE )=27.980 E(PLAN)=16.750 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=884.115 E(kin)=605.509 temperature=300.055 | | Etotal =278.606 grad(E)=67.980 E(BOND)=214.085 E(ANGL)=342.620 | | E(DIHE)=0.000 E(IMPR)=92.143 E(VDW )=-289.268 E(ELEC)=-136.946 | | E(CDIH)=1.189 E(NOE )=39.354 E(PLAN)=15.429 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.831 E(kin)=12.587 temperature=6.237 | | Etotal =14.964 grad(E)=1.540 E(BOND)=9.648 E(ANGL)=11.328 | | E(DIHE)=0.000 E(IMPR)=6.469 E(VDW )=4.940 E(ELEC)=5.130 | | E(CDIH)=1.019 E(NOE )=5.360 E(PLAN)=1.986 | ------------------------------------------------------------------------------- --------------- averages for last 12500 steps ----------------------------- | E(kin)+E(total)=882.978 E(kin)=605.092 temperature=299.848 | | Etotal =277.886 grad(E)=66.752 E(BOND)=206.800 E(ANGL)=343.603 | | E(DIHE)=0.000 E(IMPR)=90.903 E(VDW )=-288.003 E(ELEC)=-134.818 | | E(CDIH)=1.584 E(NOE )=42.523 E(PLAN)=15.293 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 12500 steps ----------------------- | E(kin)+E(total)=20.601 E(kin)=14.897 temperature=7.382 | | Etotal =20.177 grad(E)=1.886 E(BOND)=11.495 E(ANGL)=12.689 | | E(DIHE)=0.000 E(IMPR)=6.967 E(VDW )=5.310 E(ELEC)=7.594 | | E(CDIH)=1.277 E(NOE )=6.689 E(PLAN)=2.289 | ------------------------------------------------------------------------------- NBONDS: found 62492 intra-atom interactions NBONDS: found 62519 intra-atom interactions NBONDS: found 62531 intra-atom interactions NBONDS: found 62544 intra-atom interactions NBONDS: found 62567 intra-atom interactions NBONDS: found 62611 intra-atom interactions NBONDS: found 62663 intra-atom interactions NBONDS: found 62666 intra-atom interactions NBONDS: found 62628 intra-atom interactions --------------- step= 12750 at 6.37500 ps -------------------------------- | E(kin)+E(total)=876.239 E(kin)=606.132 temperature=300.364 | | Etotal =270.108 grad(E)=69.904 E(BOND)=223.514 E(ANGL)=329.432 | | E(DIHE)=0.000 E(IMPR)=89.290 E(VDW )=-291.585 E(ELEC)=-141.190 | | E(CDIH)=1.070 E(NOE )=47.820 E(PLAN)=11.757 | ------------------------------------------------------------------------------- NBONDS: found 62690 intra-atom interactions NBONDS: found 62714 intra-atom interactions %atoms "A -11 -ADE -O2' " and "A -12 -URI -H5' " only 1.48 A apart NBONDS: found 62658 intra-atom interactions NBONDS: found 62656 intra-atom interactions NBONDS: found 62673 intra-atom interactions NBONDS: found 62629 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.50 A apart NBONDS: found 62670 intra-atom interactions NBONDS: found 62625 intra-atom interactions --------------- step= 13000 at 6.50000 ps -------------------------------- | E(kin)+E(total)=893.230 E(kin)=618.504 temperature=306.495 | | Etotal =274.727 grad(E)=67.594 E(BOND)=203.674 E(ANGL)=350.109 | | E(DIHE)=0.000 E(IMPR)=90.320 E(VDW )=-281.992 E(ELEC)=-138.741 | | E(CDIH)=0.144 E(NOE )=36.863 E(PLAN)=14.349 | ------------------------------------------------------------------------------- NBONDS: found 62646 intra-atom interactions NBONDS: found 62661 intra-atom interactions NBONDS: found 62645 intra-atom interactions NBONDS: found 62602 intra-atom interactions NBONDS: found 62537 intra-atom interactions NBONDS: found 62432 intra-atom interactions NBONDS: found 62414 intra-atom interactions NBONDS: found 62406 intra-atom interactions --------------- step= 13250 at 6.62500 ps -------------------------------- | E(kin)+E(total)=891.476 E(kin)=601.805 temperature=298.220 | | Etotal =289.670 grad(E)=67.978 E(BOND)=224.972 E(ANGL)=346.175 | | E(DIHE)=0.000 E(IMPR)=97.255 E(VDW )=-292.725 E(ELEC)=-147.256 | | E(CDIH)=0.089 E(NOE )=38.169 E(PLAN)=22.990 | ------------------------------------------------------------------------------- NBONDS: found 62379 intra-atom interactions NBONDS: found 62354 intra-atom interactions NBONDS: found 62313 intra-atom interactions NBONDS: found 62263 intra-atom interactions NBONDS: found 62208 intra-atom interactions NBONDS: found 62185 intra-atom interactions NBONDS: found 62108 intra-atom interactions NBONDS: found 62088 intra-atom interactions NBONDS: found 62043 intra-atom interactions --------------- step= 13500 at 6.75000 ps -------------------------------- | E(kin)+E(total)=887.836 E(kin)=610.507 temperature=302.532 | | Etotal =277.329 grad(E)=70.581 E(BOND)=208.260 E(ANGL)=345.787 | | E(DIHE)=0.000 E(IMPR)=99.834 E(VDW )=-291.846 E(ELEC)=-140.449 | | E(CDIH)=0.462 E(NOE )=36.251 E(PLAN)=19.031 | ------------------------------------------------------------------------------- NBONDS: found 62063 intra-atom interactions NBONDS: found 62014 intra-atom interactions NBONDS: found 62013 intra-atom interactions NBONDS: found 61933 intra-atom interactions NBONDS: found 61923 intra-atom interactions NBONDS: found 61947 intra-atom interactions NBONDS: found 61961 intra-atom interactions NBONDS: found 62009 intra-atom interactions NBONDS: found 62040 intra-atom interactions --------------- step= 13750 at 6.87500 ps -------------------------------- | E(kin)+E(total)=881.339 E(kin)=611.318 temperature=302.934 | | Etotal =270.021 grad(E)=67.553 E(BOND)=210.191 E(ANGL)=347.482 | | E(DIHE)=0.000 E(IMPR)=85.730 E(VDW )=-289.164 E(ELEC)=-140.062 | | E(CDIH)=1.451 E(NOE )=36.635 E(PLAN)=17.759 | ------------------------------------------------------------------------------- NBONDS: found 62085 intra-atom interactions NBONDS: found 62138 intra-atom interactions NBONDS: found 62202 intra-atom interactions NBONDS: found 62136 intra-atom interactions NBONDS: found 62166 intra-atom interactions NBONDS: found 62156 intra-atom interactions NBONDS: found 62190 intra-atom interactions --------------- step= 14000 at 7.00000 ps -------------------------------- | E(kin)+E(total)=882.844 E(kin)=596.235 temperature=295.459 | | Etotal =286.609 grad(E)=70.145 E(BOND)=230.469 E(ANGL)=334.796 | | E(DIHE)=0.000 E(IMPR)=96.828 E(VDW )=-289.348 E(ELEC)=-141.024 | | E(CDIH)=3.846 E(NOE )=36.163 E(PLAN)=14.879 | ------------------------------------------------------------------------------- NBONDS: found 62244 intra-atom interactions NBONDS: found 62301 intra-atom interactions NBONDS: found 62319 intra-atom interactions NBONDS: found 62330 intra-atom interactions NBONDS: found 62307 intra-atom interactions NBONDS: found 62245 intra-atom interactions NBONDS: found 62177 intra-atom interactions NBONDS: found 62160 intra-atom interactions --------------- step= 14250 at 7.12500 ps -------------------------------- | E(kin)+E(total)=884.186 E(kin)=598.440 temperature=296.552 | | Etotal =285.746 grad(E)=70.182 E(BOND)=218.190 E(ANGL)=353.111 | | E(DIHE)=0.000 E(IMPR)=92.931 E(VDW )=-281.681 E(ELEC)=-149.388 | | E(CDIH)=1.236 E(NOE )=36.347 E(PLAN)=15.001 | ------------------------------------------------------------------------------- NBONDS: found 62076 intra-atom interactions NBONDS: found 62081 intra-atom interactions NBONDS: found 62043 intra-atom interactions NBONDS: found 62045 intra-atom interactions NBONDS: found 62007 intra-atom interactions NBONDS: found 61976 intra-atom interactions NBONDS: found 61970 intra-atom interactions --------------- step= 14500 at 7.25000 ps -------------------------------- | E(kin)+E(total)=861.958 E(kin)=604.291 temperature=299.451 | | Etotal =257.667 grad(E)=68.887 E(BOND)=217.719 E(ANGL)=343.742 | | E(DIHE)=0.000 E(IMPR)=81.614 E(VDW )=-292.234 E(ELEC)=-144.487 | | E(CDIH)=0.130 E(NOE )=34.882 E(PLAN)=16.302 | ------------------------------------------------------------------------------- NBONDS: found 61937 intra-atom interactions NBONDS: found 61974 intra-atom interactions NBONDS: found 61977 intra-atom interactions NBONDS: found 61941 intra-atom interactions NBONDS: found 61880 intra-atom interactions NBONDS: found 61818 intra-atom interactions NBONDS: found 61789 intra-atom interactions NBONDS: found 61707 intra-atom interactions --------------- step= 14750 at 7.37500 ps -------------------------------- | E(kin)+E(total)=877.309 E(kin)=598.680 temperature=296.671 | | Etotal =278.629 grad(E)=67.283 E(BOND)=211.369 E(ANGL)=352.282 | | E(DIHE)=0.000 E(IMPR)=89.069 E(VDW )=-288.793 E(ELEC)=-136.759 | | E(CDIH)=4.655 E(NOE )=32.653 E(PLAN)=14.153 | ------------------------------------------------------------------------------- NBONDS: found 61640 intra-atom interactions NBONDS: found 61626 intra-atom interactions NBONDS: found 61611 intra-atom interactions NBONDS: found 61663 intra-atom interactions NBONDS: found 61724 intra-atom interactions NBONDS: found 61763 intra-atom interactions NBONDS: found 61792 intra-atom interactions NBONDS: found 61871 intra-atom interactions --------------- step= 15000 at 7.50000 ps -------------------------------- | E(kin)+E(total)=870.318 E(kin)=620.721 temperature=307.593 | | Etotal =249.597 grad(E)=67.902 E(BOND)=216.814 E(ANGL)=332.319 | | E(DIHE)=0.000 E(IMPR)=88.006 E(VDW )=-289.699 E(ELEC)=-152.404 | | E(CDIH)=1.910 E(NOE )=37.209 E(PLAN)=15.443 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=881.674 E(kin)=605.479 temperature=300.040 | | Etotal =276.196 grad(E)=68.702 E(BOND)=218.226 E(ANGL)=340.083 | | E(DIHE)=0.000 E(IMPR)=90.854 E(VDW )=-286.483 E(ELEC)=-141.742 | | E(CDIH)=1.470 E(NOE )=37.991 E(PLAN)=15.797 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.645 E(kin)=12.135 temperature=6.013 | | Etotal =14.520 grad(E)=1.474 E(BOND)=9.410 E(ANGL)=10.746 | | E(DIHE)=0.000 E(IMPR)=5.862 E(VDW )=4.477 E(ELEC)=4.023 | | E(CDIH)=1.120 E(NOE )=5.049 E(PLAN)=2.312 | ------------------------------------------------------------------------------- --------------- averages for last 15000 steps ----------------------------- | E(kin)+E(total)=882.760 E(kin)=605.156 temperature=299.880 | | Etotal =277.604 grad(E)=67.077 E(BOND)=208.705 E(ANGL)=343.016 | | E(DIHE)=0.000 E(IMPR)=90.894 E(VDW )=-287.749 E(ELEC)=-135.972 | | E(CDIH)=1.565 E(NOE )=41.768 E(PLAN)=15.377 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 15000 steps ----------------------- | E(kin)+E(total)=19.141 E(kin)=14.474 temperature=7.172 | | Etotal =19.360 grad(E)=1.963 E(BOND)=11.959 E(ANGL)=12.455 | | E(DIHE)=0.000 E(IMPR)=6.795 E(VDW )=5.211 E(ELEC)=7.578 | | E(CDIH)=1.253 E(NOE )=6.662 E(PLAN)=2.301 | ------------------------------------------------------------------------------- NBONDS: found 61806 intra-atom interactions NBONDS: found 61821 intra-atom interactions NBONDS: found 61862 intra-atom interactions NBONDS: found 61844 intra-atom interactions NBONDS: found 61763 intra-atom interactions NBONDS: found 61790 intra-atom interactions NBONDS: found 61696 intra-atom interactions --------------- step= 15250 at 7.62500 ps -------------------------------- | E(kin)+E(total)=877.567 E(kin)=617.896 temperature=306.194 | | Etotal =259.670 grad(E)=67.456 E(BOND)=211.625 E(ANGL)=333.872 | | E(DIHE)=0.000 E(IMPR)=87.075 E(VDW )=-275.956 E(ELEC)=-147.163 | | E(CDIH)=0.931 E(NOE )=32.405 E(PLAN)=16.882 | ------------------------------------------------------------------------------- NBONDS: found 61665 intra-atom interactions NBONDS: found 61571 intra-atom interactions NBONDS: found 61529 intra-atom interactions NBONDS: found 61494 intra-atom interactions NBONDS: found 61449 intra-atom interactions NBONDS: found 61436 intra-atom interactions --------------- step= 15500 at 7.75000 ps -------------------------------- | E(kin)+E(total)=873.003 E(kin)=602.841 temperature=298.733 | | Etotal =270.162 grad(E)=66.161 E(BOND)=219.712 E(ANGL)=335.887 | | E(DIHE)=0.000 E(IMPR)=92.122 E(VDW )=-284.474 E(ELEC)=-144.514 | | E(CDIH)=1.749 E(NOE )=32.829 E(PLAN)=16.850 | ------------------------------------------------------------------------------- NBONDS: found 61507 intra-atom interactions NBONDS: found 61604 intra-atom interactions NBONDS: found 61622 intra-atom interactions NBONDS: found 61624 intra-atom interactions NBONDS: found 61773 intra-atom interactions NBONDS: found 61906 intra-atom interactions NBONDS: found 62038 intra-atom interactions --------------- step= 15750 at 7.87500 ps -------------------------------- | E(kin)+E(total)=890.625 E(kin)=598.956 temperature=296.808 | | Etotal =291.668 grad(E)=69.300 E(BOND)=234.598 E(ANGL)=345.675 | | E(DIHE)=0.000 E(IMPR)=96.114 E(VDW )=-279.030 E(ELEC)=-156.440 | | E(CDIH)=0.479 E(NOE )=34.238 E(PLAN)=16.034 | ------------------------------------------------------------------------------- NBONDS: found 62075 intra-atom interactions NBONDS: found 62139 intra-atom interactions NBONDS: found 62193 intra-atom interactions NBONDS: found 62167 intra-atom interactions NBONDS: found 62062 intra-atom interactions NBONDS: found 62002 intra-atom interactions --------------- step= 16000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=861.612 E(kin)=612.827 temperature=303.681 | | Etotal =248.785 grad(E)=66.562 E(BOND)=187.860 E(ANGL)=344.803 | | E(DIHE)=0.000 E(IMPR)=100.178 E(VDW )=-290.951 E(ELEC)=-139.988 | | E(CDIH)=0.636 E(NOE )=30.544 E(PLAN)=15.703 | ------------------------------------------------------------------------------- NBONDS: found 62025 intra-atom interactions NBONDS: found 61928 intra-atom interactions NBONDS: found 62007 intra-atom interactions NBONDS: found 62084 intra-atom interactions NBONDS: found 62065 intra-atom interactions NBONDS: found 62106 intra-atom interactions --------------- step= 16250 at 8.12500 ps -------------------------------- | E(kin)+E(total)=880.439 E(kin)=606.445 temperature=300.519 | | Etotal =273.994 grad(E)=67.073 E(BOND)=208.885 E(ANGL)=332.841 | | E(DIHE)=0.000 E(IMPR)=101.400 E(VDW )=-283.722 E(ELEC)=-143.062 | | E(CDIH)=1.857 E(NOE )=40.663 E(PLAN)=15.132 | ------------------------------------------------------------------------------- NBONDS: found 62117 intra-atom interactions NBONDS: found 62162 intra-atom interactions NBONDS: found 62221 intra-atom interactions NBONDS: found 62262 intra-atom interactions NBONDS: found 62220 intra-atom interactions NBONDS: found 62172 intra-atom interactions NBONDS: found 62189 intra-atom interactions NBONDS: found 62196 intra-atom interactions --------------- step= 16500 at 8.25000 ps -------------------------------- | E(kin)+E(total)=867.819 E(kin)=612.271 temperature=303.406 | | Etotal =255.548 grad(E)=66.843 E(BOND)=201.466 E(ANGL)=350.381 | | E(DIHE)=0.000 E(IMPR)=89.169 E(VDW )=-291.724 E(ELEC)=-147.453 | | E(CDIH)=1.218 E(NOE )=35.432 E(PLAN)=17.060 | ------------------------------------------------------------------------------- NBONDS: found 62176 intra-atom interactions NBONDS: found 62191 intra-atom interactions NBONDS: found 62232 intra-atom interactions NBONDS: found 62212 intra-atom interactions NBONDS: found 62240 intra-atom interactions NBONDS: found 62281 intra-atom interactions NBONDS: found 62344 intra-atom interactions NBONDS: found 62433 intra-atom interactions --------------- step= 16750 at 8.37500 ps -------------------------------- | E(kin)+E(total)=879.249 E(kin)=615.870 temperature=305.190 | | Etotal =263.379 grad(E)=67.427 E(BOND)=213.822 E(ANGL)=335.513 | | E(DIHE)=0.000 E(IMPR)=90.420 E(VDW )=-282.967 E(ELEC)=-148.436 | | E(CDIH)=0.075 E(NOE )=36.453 E(PLAN)=18.500 | ------------------------------------------------------------------------------- NBONDS: found 62480 intra-atom interactions NBONDS: found 62505 intra-atom interactions NBONDS: found 62576 intra-atom interactions NBONDS: found 62585 intra-atom interactions NBONDS: found 62631 intra-atom interactions NBONDS: found 62620 intra-atom interactions NBONDS: found 62596 intra-atom interactions NBONDS: found 62575 intra-atom interactions NBONDS: found 62530 intra-atom interactions --------------- step= 17000 at 8.50000 ps -------------------------------- | E(kin)+E(total)=892.832 E(kin)=585.649 temperature=290.214 | | Etotal =307.183 grad(E)=70.715 E(BOND)=217.852 E(ANGL)=353.500 | | E(DIHE)=0.000 E(IMPR)=91.322 E(VDW )=-271.890 E(ELEC)=-138.303 | | E(CDIH)=3.284 E(NOE )=34.502 E(PLAN)=16.917 | ------------------------------------------------------------------------------- %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.49 A apart NBONDS: found 62519 intra-atom interactions NBONDS: found 62393 intra-atom interactions NBONDS: found 62250 intra-atom interactions NBONDS: found 62196 intra-atom interactions NBONDS: found 62098 intra-atom interactions NBONDS: found 62035 intra-atom interactions NBONDS: found 61998 intra-atom interactions NBONDS: found 62027 intra-atom interactions --------------- step= 17250 at 8.62500 ps -------------------------------- | E(kin)+E(total)=879.286 E(kin)=615.545 temperature=305.029 | | Etotal =263.741 grad(E)=66.147 E(BOND)=214.020 E(ANGL)=335.588 | | E(DIHE)=0.000 E(IMPR)=82.381 E(VDW )=-277.242 E(ELEC)=-143.422 | | E(CDIH)=4.286 E(NOE )=34.498 E(PLAN)=13.633 | ------------------------------------------------------------------------------- NBONDS: found 61974 intra-atom interactions NBONDS: found 61955 intra-atom interactions NBONDS: found 61961 intra-atom interactions NBONDS: found 62013 intra-atom interactions NBONDS: found 62040 intra-atom interactions NBONDS: found 62085 intra-atom interactions NBONDS: found 62133 intra-atom interactions --------------- step= 17500 at 8.75000 ps -------------------------------- | E(kin)+E(total)=868.899 E(kin)=600.293 temperature=297.471 | | Etotal =268.606 grad(E)=67.627 E(BOND)=214.072 E(ANGL)=358.771 | | E(DIHE)=0.000 E(IMPR)=85.931 E(VDW )=-294.256 E(ELEC)=-143.025 | | E(CDIH)=1.160 E(NOE )=34.442 E(PLAN)=11.510 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=878.121 E(kin)=605.463 temperature=300.033 | | Etotal =272.657 grad(E)=67.714 E(BOND)=212.970 E(ANGL)=341.987 | | E(DIHE)=0.000 E(IMPR)=90.694 E(VDW )=-283.594 E(ELEC)=-144.519 | | E(CDIH)=1.463 E(NOE )=37.757 E(PLAN)=15.899 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.326 E(kin)=11.871 temperature=5.882 | | Etotal =14.688 grad(E)=1.513 E(BOND)=9.545 E(ANGL)=10.498 | | E(DIHE)=0.000 E(IMPR)=6.244 E(VDW )=5.650 E(ELEC)=4.886 | | E(CDIH)=1.209 E(NOE )=4.789 E(PLAN)=2.070 | ------------------------------------------------------------------------------- --------------- averages for last 17500 steps ----------------------------- | E(kin)+E(total)=882.098 E(kin)=605.200 temperature=299.902 | | Etotal =276.897 grad(E)=67.168 E(BOND)=209.314 E(ANGL)=342.869 | | E(DIHE)=0.000 E(IMPR)=90.866 E(VDW )=-287.156 E(ELEC)=-137.193 | | E(CDIH)=1.551 E(NOE )=41.195 E(PLAN)=15.451 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 17500 steps ----------------------- | E(kin)+E(total)=18.141 E(kin)=14.132 temperature=7.003 | | Etotal =18.843 grad(E)=1.919 E(BOND)=11.740 E(ANGL)=12.200 | | E(DIHE)=0.000 E(IMPR)=6.720 E(VDW )=5.473 E(ELEC)=7.847 | | E(CDIH)=1.247 E(NOE )=6.580 E(PLAN)=2.277 | ------------------------------------------------------------------------------- NBONDS: found 62158 intra-atom interactions NBONDS: found 62180 intra-atom interactions NBONDS: found 62132 intra-atom interactions NBONDS: found 62165 intra-atom interactions NBONDS: found 62027 intra-atom interactions NBONDS: found 62008 intra-atom interactions NBONDS: found 61934 intra-atom interactions --------------- step= 17750 at 8.87500 ps -------------------------------- | E(kin)+E(total)=883.352 E(kin)=589.630 temperature=292.186 | | Etotal =293.722 grad(E)=70.929 E(BOND)=212.866 E(ANGL)=359.676 | | E(DIHE)=0.000 E(IMPR)=95.638 E(VDW )=-283.553 E(ELEC)=-140.807 | | E(CDIH)=0.491 E(NOE )=33.382 E(PLAN)=16.030 | ------------------------------------------------------------------------------- NBONDS: found 61836 intra-atom interactions NBONDS: found 61825 intra-atom interactions NBONDS: found 61819 intra-atom interactions NBONDS: found 61846 intra-atom interactions NBONDS: found 61856 intra-atom interactions NBONDS: found 61935 intra-atom interactions NBONDS: found 62029 intra-atom interactions --------------- step= 18000 at 9.00000 ps -------------------------------- | E(kin)+E(total)=884.300 E(kin)=616.795 temperature=305.648 | | Etotal =267.506 grad(E)=64.668 E(BOND)=222.705 E(ANGL)=316.926 | | E(DIHE)=0.000 E(IMPR)=91.311 E(VDW )=-288.686 E(ELEC)=-137.793 | | E(CDIH)=0.140 E(NOE )=51.914 E(PLAN)=10.990 | ------------------------------------------------------------------------------- NBONDS: found 62063 intra-atom interactions NBONDS: found 62054 intra-atom interactions NBONDS: found 62098 intra-atom interactions NBONDS: found 62055 intra-atom interactions NBONDS: found 61971 intra-atom interactions NBONDS: found 61952 intra-atom interactions NBONDS: found 61948 intra-atom interactions NBONDS: found 61873 intra-atom interactions --------------- step= 18250 at 9.12500 ps -------------------------------- | E(kin)+E(total)=885.776 E(kin)=618.575 temperature=306.530 | | Etotal =267.201 grad(E)=67.794 E(BOND)=217.017 E(ANGL)=327.547 | | E(DIHE)=0.000 E(IMPR)=91.386 E(VDW )=-286.165 E(ELEC)=-147.995 | | E(CDIH)=1.426 E(NOE )=49.653 E(PLAN)=14.333 | ------------------------------------------------------------------------------- NBONDS: found 61822 intra-atom interactions NBONDS: found 61811 intra-atom interactions NBONDS: found 61864 intra-atom interactions NBONDS: found 61889 intra-atom interactions NBONDS: found 61949 intra-atom interactions NBONDS: found 61923 intra-atom interactions NBONDS: found 61984 intra-atom interactions NBONDS: found 62071 intra-atom interactions NBONDS: found 62120 intra-atom interactions --------------- step= 18500 at 9.25000 ps -------------------------------- | E(kin)+E(total)=874.294 E(kin)=589.311 temperature=292.029 | | Etotal =284.982 grad(E)=69.263 E(BOND)=214.935 E(ANGL)=343.059 | | E(DIHE)=0.000 E(IMPR)=101.106 E(VDW )=-280.319 E(ELEC)=-146.816 | | E(CDIH)=1.793 E(NOE )=37.451 E(PLAN)=13.772 | ------------------------------------------------------------------------------- NBONDS: found 62226 intra-atom interactions NBONDS: found 62310 intra-atom interactions NBONDS: found 62384 intra-atom interactions NBONDS: found 62439 intra-atom interactions NBONDS: found 62407 intra-atom interactions NBONDS: found 62413 intra-atom interactions NBONDS: found 62461 intra-atom interactions NBONDS: found 62395 intra-atom interactions --------------- step= 18750 at 9.37500 ps -------------------------------- | E(kin)+E(total)=864.420 E(kin)=600.590 temperature=297.618 | | Etotal =263.829 grad(E)=68.558 E(BOND)=197.908 E(ANGL)=336.564 | | E(DIHE)=0.000 E(IMPR)=102.133 E(VDW )=-282.358 E(ELEC)=-138.120 | | E(CDIH)=0.382 E(NOE )=37.211 E(PLAN)=10.109 | ------------------------------------------------------------------------------- NBONDS: found 62310 intra-atom interactions NBONDS: found 62283 intra-atom interactions NBONDS: found 62231 intra-atom interactions NBONDS: found 62254 intra-atom interactions NBONDS: found 62246 intra-atom interactions NBONDS: found 62249 intra-atom interactions NBONDS: found 62218 intra-atom interactions NBONDS: found 62213 intra-atom interactions --------------- step= 19000 at 9.50000 ps -------------------------------- | E(kin)+E(total)=882.732 E(kin)=616.342 temperature=305.423 | | Etotal =266.391 grad(E)=65.818 E(BOND)=216.009 E(ANGL)=328.369 | | E(DIHE)=0.000 E(IMPR)=88.065 E(VDW )=-287.601 E(ELEC)=-136.978 | | E(CDIH)=0.013 E(NOE )=41.124 E(PLAN)=17.389 | ------------------------------------------------------------------------------- NBONDS: found 62183 intra-atom interactions NBONDS: found 62192 intra-atom interactions NBONDS: found 62114 intra-atom interactions NBONDS: found 62094 intra-atom interactions NBONDS: found 62169 intra-atom interactions NBONDS: found 62166 intra-atom interactions NBONDS: found 62245 intra-atom interactions NBONDS: found 62275 intra-atom interactions NBONDS: found 62329 intra-atom interactions --------------- step= 19250 at 9.62500 ps -------------------------------- | E(kin)+E(total)=888.604 E(kin)=617.475 temperature=305.985 | | Etotal =271.129 grad(E)=69.206 E(BOND)=211.213 E(ANGL)=328.545 | | E(DIHE)=0.000 E(IMPR)=102.406 E(VDW )=-284.418 E(ELEC)=-142.326 | | E(CDIH)=0.829 E(NOE )=39.422 E(PLAN)=15.459 | ------------------------------------------------------------------------------- NBONDS: found 62344 intra-atom interactions NBONDS: found 62364 intra-atom interactions NBONDS: found 62386 intra-atom interactions NBONDS: found 62410 intra-atom interactions NBONDS: found 62428 intra-atom interactions NBONDS: found 62482 intra-atom interactions NBONDS: found 62520 intra-atom interactions NBONDS: found 62504 intra-atom interactions --------------- step= 19500 at 9.75000 ps -------------------------------- | E(kin)+E(total)=854.974 E(kin)=617.780 temperature=306.136 | | Etotal =237.194 grad(E)=66.873 E(BOND)=218.461 E(ANGL)=323.762 | | E(DIHE)=0.000 E(IMPR)=76.463 E(VDW )=-288.689 E(ELEC)=-143.616 | | E(CDIH)=0.303 E(NOE )=34.788 E(PLAN)=15.721 | ------------------------------------------------------------------------------- NBONDS: found 62537 intra-atom interactions NBONDS: found 62549 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -13 -ADE -H62 " only 1.41 A apart NBONDS: found 62589 intra-atom interactions NBONDS: found 62629 intra-atom interactions NBONDS: found 62629 intra-atom interactions NBONDS: found 62649 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.48 A apart NBONDS: found 62627 intra-atom interactions NBONDS: found 62619 intra-atom interactions NBONDS: found 62576 intra-atom interactions --------------- step= 19750 at 9.87500 ps -------------------------------- | E(kin)+E(total)=884.571 E(kin)=618.543 temperature=306.514 | | Etotal =266.028 grad(E)=66.868 E(BOND)=200.248 E(ANGL)=341.641 | | E(DIHE)=0.000 E(IMPR)=95.771 E(VDW )=-290.527 E(ELEC)=-134.500 | | E(CDIH)=0.713 E(NOE )=38.705 E(PLAN)=13.978 | ------------------------------------------------------------------------------- NBONDS: found 62555 intra-atom interactions NBONDS: found 62554 intra-atom interactions NBONDS: found 62560 intra-atom interactions NBONDS: found 62622 intra-atom interactions NBONDS: found 62668 intra-atom interactions NBONDS: found 62641 intra-atom interactions NBONDS: found 62603 intra-atom interactions NBONDS: found 62511 intra-atom interactions NBONDS: found 62416 intra-atom interactions NBONDS: found 62310 intra-atom interactions --------------- step= 20000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=858.927 E(kin)=611.281 temperature=302.916 | | Etotal =247.646 grad(E)=67.886 E(BOND)=212.510 E(ANGL)=326.636 | | E(DIHE)=0.000 E(IMPR)=92.584 E(VDW )=-294.174 E(ELEC)=-144.985 | | E(CDIH)=3.401 E(NOE )=36.013 E(PLAN)=15.659 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=878.997 E(kin)=605.535 temperature=300.068 | | Etotal =273.462 grad(E)=68.195 E(BOND)=211.975 E(ANGL)=338.422 | | E(DIHE)=0.000 E(IMPR)=93.543 E(VDW )=-287.040 E(ELEC)=-140.678 | | E(CDIH)=1.282 E(NOE )=40.179 E(PLAN)=15.780 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.086 E(kin)=12.751 temperature=6.319 | | Etotal =15.275 grad(E)=1.494 E(BOND)=9.419 E(ANGL)=11.311 | | E(DIHE)=0.000 E(IMPR)=6.461 E(VDW )=4.786 E(ELEC)=4.914 | | E(CDIH)=0.975 E(NOE )=5.394 E(PLAN)=2.290 | ------------------------------------------------------------------------------- --------------- averages for last 20000 steps ----------------------------- | E(kin)+E(total)=881.710 E(kin)=605.242 temperature=299.923 | | Etotal =276.468 grad(E)=67.296 E(BOND)=209.647 E(ANGL)=342.313 | | E(DIHE)=0.000 E(IMPR)=91.200 E(VDW )=-287.141 E(ELEC)=-137.628 | | E(CDIH)=1.517 E(NOE )=41.068 E(PLAN)=15.492 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 20000 steps ----------------------- | E(kin)+E(total)=17.301 E(kin)=13.967 temperature=6.921 | | Etotal =18.470 grad(E)=1.902 E(BOND)=11.509 E(ANGL)=12.182 | | E(DIHE)=0.000 E(IMPR)=6.746 E(VDW )=5.392 E(ELEC)=7.630 | | E(CDIH)=1.220 E(NOE )=6.452 E(PLAN)=2.281 | ------------------------------------------------------------------------------- NBONDS: found 62275 intra-atom interactions NBONDS: found 62264 intra-atom interactions NBONDS: found 62221 intra-atom interactions NBONDS: found 62214 intra-atom interactions NBONDS: found 62188 intra-atom interactions NBONDS: found 62175 intra-atom interactions NBONDS: found 62116 intra-atom interactions NBONDS: found 62132 intra-atom interactions NBONDS: found 62104 intra-atom interactions NBONDS: found 62108 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.50 A apart NBONDS: found 62109 intra-atom interactions NBONDS: found 62085 intra-atom interactions --------------- step= 20250 at 10.12500 ps -------------------------------- | E(kin)+E(total)=885.871 E(kin)=609.760 temperature=302.162 | | Etotal =276.111 grad(E)=69.544 E(BOND)=216.426 E(ANGL)=324.970 | | E(DIHE)=0.000 E(IMPR)=96.920 E(VDW )=-280.487 E(ELEC)=-142.276 | | E(CDIH)=3.052 E(NOE )=42.953 E(PLAN)=14.552 | ------------------------------------------------------------------------------- NBONDS: found 62088 intra-atom interactions NBONDS: found 62075 intra-atom interactions NBONDS: found 62025 intra-atom interactions NBONDS: found 62042 intra-atom interactions NBONDS: found 62017 intra-atom interactions NBONDS: found 61988 intra-atom interactions NBONDS: found 61965 intra-atom interactions NBONDS: found 61916 intra-atom interactions NBONDS: found 61883 intra-atom interactions NBONDS: found 61899 intra-atom interactions NBONDS: found 61923 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.42 A apart NBONDS: found 61935 intra-atom interactions --------------- step= 20500 at 10.25000 ps -------------------------------- | E(kin)+E(total)=886.135 E(kin)=607.917 temperature=301.248 | | Etotal =278.217 grad(E)=65.967 E(BOND)=212.612 E(ANGL)=342.110 | | E(DIHE)=0.000 E(IMPR)=80.657 E(VDW )=-282.781 E(ELEC)=-133.035 | | E(CDIH)=1.612 E(NOE )=40.615 E(PLAN)=16.427 | ------------------------------------------------------------------------------- NBONDS: found 61922 intra-atom interactions NBONDS: found 61947 intra-atom interactions NBONDS: found 61942 intra-atom interactions NBONDS: found 61985 intra-atom interactions NBONDS: found 62025 intra-atom interactions NBONDS: found 62055 intra-atom interactions NBONDS: found 62155 intra-atom interactions NBONDS: found 62237 intra-atom interactions NBONDS: found 62255 intra-atom interactions --------------- step= 20750 at 10.37500 ps -------------------------------- | E(kin)+E(total)=886.371 E(kin)=605.168 temperature=299.886 | | Etotal =281.203 grad(E)=69.755 E(BOND)=226.898 E(ANGL)=329.503 | | E(DIHE)=0.000 E(IMPR)=96.002 E(VDW )=-284.073 E(ELEC)=-143.607 | | E(CDIH)=2.082 E(NOE )=37.812 E(PLAN)=16.587 | ------------------------------------------------------------------------------- NBONDS: found 62215 intra-atom interactions NBONDS: found 62190 intra-atom interactions NBONDS: found 62145 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.50 A apart NBONDS: found 62143 intra-atom interactions NBONDS: found 62136 intra-atom interactions NBONDS: found 62119 intra-atom interactions NBONDS: found 62146 intra-atom interactions --------------- step= 21000 at 10.50000 ps -------------------------------- | E(kin)+E(total)=876.466 E(kin)=604.149 temperature=299.381 | | Etotal =272.317 grad(E)=65.924 E(BOND)=202.906 E(ANGL)=351.192 | | E(DIHE)=0.000 E(IMPR)=89.476 E(VDW )=-282.497 E(ELEC)=-141.687 | | E(CDIH)=0.968 E(NOE )=34.867 E(PLAN)=17.091 | ------------------------------------------------------------------------------- NBONDS: found 62155 intra-atom interactions NBONDS: found 62157 intra-atom interactions NBONDS: found 62132 intra-atom interactions NBONDS: found 62086 intra-atom interactions NBONDS: found 62020 intra-atom interactions NBONDS: found 61945 intra-atom interactions NBONDS: found 61870 intra-atom interactions --------------- step= 21250 at 10.62500 ps -------------------------------- | E(kin)+E(total)=876.306 E(kin)=587.325 temperature=291.044 | | Etotal =288.981 grad(E)=69.673 E(BOND)=219.866 E(ANGL)=350.178 | | E(DIHE)=0.000 E(IMPR)=86.322 E(VDW )=-287.488 E(ELEC)=-138.292 | | E(CDIH)=2.843 E(NOE )=37.647 E(PLAN)=17.906 | ------------------------------------------------------------------------------- NBONDS: found 61839 intra-atom interactions NBONDS: found 61687 intra-atom interactions NBONDS: found 61657 intra-atom interactions NBONDS: found 61733 intra-atom interactions NBONDS: found 61781 intra-atom interactions NBONDS: found 61884 intra-atom interactions NBONDS: found 61932 intra-atom interactions NBONDS: found 61953 intra-atom interactions --------------- step= 21500 at 10.75000 ps -------------------------------- | E(kin)+E(total)=884.073 E(kin)=583.821 temperature=289.308 | | Etotal =300.252 grad(E)=71.198 E(BOND)=205.017 E(ANGL)=376.852 | | E(DIHE)=0.000 E(IMPR)=107.620 E(VDW )=-289.949 E(ELEC)=-156.738 | | E(CDIH)=1.129 E(NOE )=40.473 E(PLAN)=15.849 | ------------------------------------------------------------------------------- NBONDS: found 61976 intra-atom interactions NBONDS: found 62065 intra-atom interactions NBONDS: found 62068 intra-atom interactions NBONDS: found 61978 intra-atom interactions NBONDS: found 61933 intra-atom interactions NBONDS: found 61885 intra-atom interactions NBONDS: found 61798 intra-atom interactions --------------- step= 21750 at 10.87500 ps -------------------------------- | E(kin)+E(total)=885.820 E(kin)=600.772 temperature=297.708 | | Etotal =285.048 grad(E)=68.292 E(BOND)=222.385 E(ANGL)=351.964 | | E(DIHE)=0.000 E(IMPR)=85.684 E(VDW )=-286.338 E(ELEC)=-143.700 | | E(CDIH)=3.256 E(NOE )=34.758 E(PLAN)=17.039 | ------------------------------------------------------------------------------- NBONDS: found 61805 intra-atom interactions NBONDS: found 61858 intra-atom interactions NBONDS: found 61917 intra-atom interactions NBONDS: found 61894 intra-atom interactions NBONDS: found 61834 intra-atom interactions NBONDS: found 61838 intra-atom interactions --------------- step= 22000 at 11.00000 ps -------------------------------- | E(kin)+E(total)=893.799 E(kin)=614.796 temperature=304.657 | | Etotal =279.002 grad(E)=67.182 E(BOND)=219.743 E(ANGL)=349.408 | | E(DIHE)=0.000 E(IMPR)=94.195 E(VDW )=-289.508 E(ELEC)=-146.613 | | E(CDIH)=0.659 E(NOE )=32.302 E(PLAN)=18.816 | ------------------------------------------------------------------------------- NBONDS: found 61897 intra-atom interactions NBONDS: found 61861 intra-atom interactions NBONDS: found 61848 intra-atom interactions NBONDS: found 61818 intra-atom interactions NBONDS: found 61878 intra-atom interactions NBONDS: found 61842 intra-atom interactions NBONDS: found 61826 intra-atom interactions NBONDS: found 61810 intra-atom interactions --------------- step= 22250 at 11.12500 ps -------------------------------- | E(kin)+E(total)=867.130 E(kin)=624.710 temperature=309.570 | | Etotal =242.420 grad(E)=65.560 E(BOND)=200.225 E(ANGL)=346.077 | | E(DIHE)=0.000 E(IMPR)=84.664 E(VDW )=-288.321 E(ELEC)=-146.808 | | E(CDIH)=1.337 E(NOE )=31.030 E(PLAN)=14.216 | ------------------------------------------------------------------------------- NBONDS: found 61810 intra-atom interactions NBONDS: found 61795 intra-atom interactions NBONDS: found 61855 intra-atom interactions NBONDS: found 61863 intra-atom interactions NBONDS: found 61827 intra-atom interactions NBONDS: found 61848 intra-atom interactions NBONDS: found 61859 intra-atom interactions NBONDS: found 61869 intra-atom interactions --------------- step= 22500 at 11.25000 ps -------------------------------- | E(kin)+E(total)=864.752 E(kin)=600.194 temperature=297.421 | | Etotal =264.558 grad(E)=68.542 E(BOND)=213.520 E(ANGL)=347.732 | | E(DIHE)=0.000 E(IMPR)=98.971 E(VDW )=-291.197 E(ELEC)=-149.088 | | E(CDIH)=1.444 E(NOE )=28.215 E(PLAN)=14.961 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=877.838 E(kin)=605.460 temperature=300.031 | | Etotal =272.378 grad(E)=67.570 E(BOND)=213.153 E(ANGL)=345.140 | | E(DIHE)=0.000 E(IMPR)=90.308 E(VDW )=-288.512 E(ELEC)=-142.897 | | E(CDIH)=1.233 E(NOE )=38.348 E(PLAN)=15.605 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.258 E(kin)=12.820 temperature=6.353 | | Etotal =15.326 grad(E)=1.404 E(BOND)=10.071 E(ANGL)=11.737 | | E(DIHE)=0.000 E(IMPR)=6.479 E(VDW )=5.003 E(ELEC)=5.464 | | E(CDIH)=1.008 E(NOE )=5.405 E(PLAN)=1.797 | ------------------------------------------------------------------------------- --------------- averages for last 22500 steps ----------------------------- | E(kin)+E(total)=881.280 E(kin)=605.266 temperature=299.935 | | Etotal =276.013 grad(E)=67.327 E(BOND)=210.036 E(ANGL)=342.627 | | E(DIHE)=0.000 E(IMPR)=91.101 E(VDW )=-287.294 E(ELEC)=-138.214 | | E(CDIH)=1.485 E(NOE )=40.766 E(PLAN)=15.505 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 22500 steps ----------------------- | E(kin)+E(total)=16.646 E(kin)=13.844 temperature=6.860 | | Etotal =18.193 grad(E)=1.855 E(BOND)=11.412 E(ANGL)=12.166 | | E(DIHE)=0.000 E(IMPR)=6.723 E(VDW )=5.368 E(ELEC)=7.603 | | E(CDIH)=1.201 E(NOE )=6.402 E(PLAN)=2.232 | ------------------------------------------------------------------------------- NBONDS: found 61876 intra-atom interactions NBONDS: found 61913 intra-atom interactions NBONDS: found 61931 intra-atom interactions NBONDS: found 61946 intra-atom interactions NBONDS: found 62003 intra-atom interactions NBONDS: found 62067 intra-atom interactions NBONDS: found 62174 intra-atom interactions NBONDS: found 62255 intra-atom interactions --------------- step= 22750 at 11.37500 ps -------------------------------- | E(kin)+E(total)=892.609 E(kin)=606.993 temperature=300.791 | | Etotal =285.616 grad(E)=69.596 E(BOND)=223.174 E(ANGL)=350.161 | | E(DIHE)=0.000 E(IMPR)=101.346 E(VDW )=-283.381 E(ELEC)=-151.275 | | E(CDIH)=0.802 E(NOE )=29.368 E(PLAN)=15.419 | ------------------------------------------------------------------------------- NBONDS: found 62310 intra-atom interactions NBONDS: found 62350 intra-atom interactions NBONDS: found 62339 intra-atom interactions NBONDS: found 62297 intra-atom interactions NBONDS: found 62263 intra-atom interactions NBONDS: found 62244 intra-atom interactions NBONDS: found 62293 intra-atom interactions NBONDS: found 62336 intra-atom interactions --------------- step= 23000 at 11.50000 ps -------------------------------- | E(kin)+E(total)=893.356 E(kin)=610.799 temperature=302.676 | | Etotal =282.557 grad(E)=68.386 E(BOND)=216.173 E(ANGL)=348.635 | | E(DIHE)=0.000 E(IMPR)=103.461 E(VDW )=-294.341 E(ELEC)=-141.407 | | E(CDIH)=1.336 E(NOE )=33.818 E(PLAN)=14.881 | ------------------------------------------------------------------------------- NBONDS: found 62419 intra-atom interactions NBONDS: found 62408 intra-atom interactions NBONDS: found 62434 intra-atom interactions NBONDS: found 62458 intra-atom interactions NBONDS: found 62552 intra-atom interactions NBONDS: found 62614 intra-atom interactions --------------- step= 23250 at 11.62500 ps -------------------------------- | E(kin)+E(total)=869.412 E(kin)=612.727 temperature=303.632 | | Etotal =256.685 grad(E)=66.851 E(BOND)=212.107 E(ANGL)=344.017 | | E(DIHE)=0.000 E(IMPR)=78.668 E(VDW )=-288.401 E(ELEC)=-146.669 | | E(CDIH)=2.244 E(NOE )=38.822 E(PLAN)=15.897 | ------------------------------------------------------------------------------- NBONDS: found 62708 intra-atom interactions NBONDS: found 62729 intra-atom interactions NBONDS: found 62693 intra-atom interactions NBONDS: found 62658 intra-atom interactions NBONDS: found 62626 intra-atom interactions NBONDS: found 62627 intra-atom interactions NBONDS: found 62526 intra-atom interactions NBONDS: found 62463 intra-atom interactions --------------- step= 23500 at 11.75000 ps -------------------------------- | E(kin)+E(total)=881.737 E(kin)=615.771 temperature=305.140 | | Etotal =265.966 grad(E)=66.794 E(BOND)=216.774 E(ANGL)=318.525 | | E(DIHE)=0.000 E(IMPR)=100.600 E(VDW )=-286.511 E(ELEC)=-134.465 | | E(CDIH)=3.229 E(NOE )=35.253 E(PLAN)=12.561 | ------------------------------------------------------------------------------- NBONDS: found 62469 intra-atom interactions NBONDS: found 62420 intra-atom interactions NBONDS: found 62355 intra-atom interactions NBONDS: found 62370 intra-atom interactions NBONDS: found 62396 intra-atom interactions NBONDS: found 62453 intra-atom interactions --------------- step= 23750 at 11.87500 ps -------------------------------- | E(kin)+E(total)=868.701 E(kin)=596.848 temperature=295.763 | | Etotal =271.852 grad(E)=66.917 E(BOND)=232.737 E(ANGL)=335.927 | | E(DIHE)=0.000 E(IMPR)=88.087 E(VDW )=-285.268 E(ELEC)=-151.020 | | E(CDIH)=0.151 E(NOE )=38.485 E(PLAN)=12.754 | ------------------------------------------------------------------------------- NBONDS: found 62477 intra-atom interactions NBONDS: found 62520 intra-atom interactions NBONDS: found 62486 intra-atom interactions NBONDS: found 62541 intra-atom interactions NBONDS: found 62488 intra-atom interactions NBONDS: found 62517 intra-atom interactions --------------- step= 24000 at 12.00000 ps -------------------------------- | E(kin)+E(total)=877.143 E(kin)=594.246 temperature=294.474 | | Etotal =282.896 grad(E)=68.443 E(BOND)=218.830 E(ANGL)=365.772 | | E(DIHE)=0.000 E(IMPR)=84.808 E(VDW )=-291.145 E(ELEC)=-145.475 | | E(CDIH)=1.076 E(NOE )=31.062 E(PLAN)=17.968 | ------------------------------------------------------------------------------- NBONDS: found 62436 intra-atom interactions NBONDS: found 62333 intra-atom interactions NBONDS: found 62239 intra-atom interactions NBONDS: found 62160 intra-atom interactions NBONDS: found 61991 intra-atom interactions NBONDS: found 61939 intra-atom interactions NBONDS: found 61942 intra-atom interactions --------------- step= 24250 at 12.12500 ps -------------------------------- | E(kin)+E(total)=876.869 E(kin)=584.601 temperature=289.694 | | Etotal =292.268 grad(E)=68.160 E(BOND)=230.864 E(ANGL)=350.821 | | E(DIHE)=0.000 E(IMPR)=87.272 E(VDW )=-286.597 E(ELEC)=-143.249 | | E(CDIH)=3.529 E(NOE )=33.695 E(PLAN)=15.934 | ------------------------------------------------------------------------------- NBONDS: found 61937 intra-atom interactions NBONDS: found 61971 intra-atom interactions NBONDS: found 62009 intra-atom interactions NBONDS: found 62026 intra-atom interactions NBONDS: found 62117 intra-atom interactions NBONDS: found 62128 intra-atom interactions NBONDS: found 62185 intra-atom interactions NBONDS: found 62211 intra-atom interactions --------------- step= 24500 at 12.25000 ps -------------------------------- | E(kin)+E(total)=881.825 E(kin)=609.564 temperature=302.065 | | Etotal =272.261 grad(E)=67.808 E(BOND)=218.230 E(ANGL)=357.099 | | E(DIHE)=0.000 E(IMPR)=86.042 E(VDW )=-292.921 E(ELEC)=-147.812 | | E(CDIH)=1.355 E(NOE )=35.537 E(PLAN)=14.731 | ------------------------------------------------------------------------------- NBONDS: found 62274 intra-atom interactions NBONDS: found 62302 intra-atom interactions NBONDS: found 62312 intra-atom interactions NBONDS: found 62226 intra-atom interactions NBONDS: found 62152 intra-atom interactions NBONDS: found 62033 intra-atom interactions NBONDS: found 61902 intra-atom interactions NBONDS: found 61779 intra-atom interactions --------------- step= 24750 at 12.37500 ps -------------------------------- | E(kin)+E(total)=873.355 E(kin)=629.529 temperature=311.958 | | Etotal =243.826 grad(E)=66.756 E(BOND)=205.397 E(ANGL)=330.457 | | E(DIHE)=0.000 E(IMPR)=79.480 E(VDW )=-289.460 E(ELEC)=-141.412 | | E(CDIH)=2.248 E(NOE )=39.843 E(PLAN)=17.273 | ------------------------------------------------------------------------------- NBONDS: found 61658 intra-atom interactions NBONDS: found 61643 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.49 A apart NBONDS: found 61657 intra-atom interactions NBONDS: found 61605 intra-atom interactions NBONDS: found 61629 intra-atom interactions NBONDS: found 61669 intra-atom interactions NBONDS: found 61675 intra-atom interactions NBONDS: found 61780 intra-atom interactions --------------- step= 25000 at 12.50000 ps -------------------------------- | E(kin)+E(total)=877.660 E(kin)=614.482 temperature=304.502 | | Etotal =263.178 grad(E)=66.715 E(BOND)=199.460 E(ANGL)=347.394 | | E(DIHE)=0.000 E(IMPR)=94.446 E(VDW )=-283.787 E(ELEC)=-140.052 | | E(CDIH)=0.218 E(NOE )=31.080 E(PLAN)=14.419 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=882.116 E(kin)=605.442 temperature=300.022 | | Etotal =276.675 grad(E)=67.702 E(BOND)=216.880 E(ANGL)=350.069 | | E(DIHE)=0.000 E(IMPR)=89.232 E(VDW )=-289.770 E(ELEC)=-143.494 | | E(CDIH)=1.452 E(NOE )=36.782 E(PLAN)=15.523 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.868 E(kin)=12.965 temperature=6.425 | | Etotal =15.203 grad(E)=1.401 E(BOND)=9.878 E(ANGL)=11.700 | | E(DIHE)=0.000 E(IMPR)=6.294 E(VDW )=4.124 E(ELEC)=4.257 | | E(CDIH)=1.242 E(NOE )=5.039 E(PLAN)=1.733 | ------------------------------------------------------------------------------- --------------- averages for last 25000 steps ----------------------------- | E(kin)+E(total)=881.363 E(kin)=605.284 temperature=299.944 | | Etotal =276.080 grad(E)=67.364 E(BOND)=210.721 E(ANGL)=343.372 | | E(DIHE)=0.000 E(IMPR)=90.914 E(VDW )=-287.541 E(ELEC)=-138.742 | | E(CDIH)=1.482 E(NOE )=40.368 E(PLAN)=15.507 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 25000 steps ----------------------- | E(kin)+E(total)=16.040 E(kin)=13.759 temperature=6.818 | | Etotal =17.918 grad(E)=1.818 E(BOND)=11.453 E(ANGL)=12.324 | | E(DIHE)=0.000 E(IMPR)=6.705 E(VDW )=5.309 E(ELEC)=7.507 | | E(CDIH)=1.206 E(NOE )=6.391 E(PLAN)=2.188 | ------------------------------------------------------------------------------- NBONDS: found 61812 intra-atom interactions NBONDS: found 61856 intra-atom interactions NBONDS: found 61925 intra-atom interactions NBONDS: found 61963 intra-atom interactions NBONDS: found 61959 intra-atom interactions NBONDS: found 61832 intra-atom interactions --------------- step= 25250 at 12.62500 ps -------------------------------- | E(kin)+E(total)=878.591 E(kin)=585.028 temperature=289.906 | | Etotal =293.563 grad(E)=69.075 E(BOND)=223.921 E(ANGL)=360.034 | | E(DIHE)=0.000 E(IMPR)=80.501 E(VDW )=-282.930 E(ELEC)=-145.501 | | E(CDIH)=2.293 E(NOE )=42.578 E(PLAN)=12.668 | ------------------------------------------------------------------------------- NBONDS: found 61776 intra-atom interactions NBONDS: found 61717 intra-atom interactions NBONDS: found 61657 intra-atom interactions NBONDS: found 61583 intra-atom interactions NBONDS: found 61466 intra-atom interactions NBONDS: found 61423 intra-atom interactions NBONDS: found 61457 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.43 A apart NBONDS: found 61467 intra-atom interactions NBONDS: found 61541 intra-atom interactions NBONDS: found 61595 intra-atom interactions --------------- step= 25500 at 12.75000 ps -------------------------------- | E(kin)+E(total)=883.209 E(kin)=613.561 temperature=304.045 | | Etotal =269.648 grad(E)=67.546 E(BOND)=204.389 E(ANGL)=349.353 | | E(DIHE)=0.000 E(IMPR)=97.638 E(VDW )=-288.549 E(ELEC)=-142.046 | | E(CDIH)=0.051 E(NOE )=31.595 E(PLAN)=17.217 | ------------------------------------------------------------------------------- NBONDS: found 61641 intra-atom interactions NBONDS: found 61682 intra-atom interactions NBONDS: found 61773 intra-atom interactions NBONDS: found 61908 intra-atom interactions NBONDS: found 61972 intra-atom interactions NBONDS: found 62035 intra-atom interactions NBONDS: found 62119 intra-atom interactions NBONDS: found 62150 intra-atom interactions NBONDS: found 62233 intra-atom interactions --------------- step= 25750 at 12.87500 ps -------------------------------- | E(kin)+E(total)=883.972 E(kin)=581.652 temperature=288.233 | | Etotal =302.320 grad(E)=69.629 E(BOND)=209.584 E(ANGL)=373.615 | | E(DIHE)=0.000 E(IMPR)=91.488 E(VDW )=-283.855 E(ELEC)=-136.811 | | E(CDIH)=0.836 E(NOE )=31.596 E(PLAN)=15.867 | ------------------------------------------------------------------------------- NBONDS: found 62311 intra-atom interactions NBONDS: found 62323 intra-atom interactions NBONDS: found 62293 intra-atom interactions NBONDS: found 62256 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.50 A apart NBONDS: found 62172 intra-atom interactions NBONDS: found 62074 intra-atom interactions NBONDS: found 61988 intra-atom interactions --------------- step= 26000 at 13.00000 ps -------------------------------- | E(kin)+E(total)=889.756 E(kin)=594.327 temperature=294.514 | | Etotal =295.429 grad(E)=66.880 E(BOND)=215.872 E(ANGL)=350.773 | | E(DIHE)=0.000 E(IMPR)=96.685 E(VDW )=-288.285 E(ELEC)=-136.357 | | E(CDIH)=2.369 E(NOE )=38.885 E(PLAN)=15.488 | ------------------------------------------------------------------------------- NBONDS: found 61945 intra-atom interactions NBONDS: found 61924 intra-atom interactions NBONDS: found 61915 intra-atom interactions NBONDS: found 61988 intra-atom interactions NBONDS: found 62180 intra-atom interactions --------------- step= 26250 at 13.12500 ps -------------------------------- | E(kin)+E(total)=876.404 E(kin)=597.573 temperature=296.122 | | Etotal =278.832 grad(E)=68.674 E(BOND)=218.167 E(ANGL)=353.102 | | E(DIHE)=0.000 E(IMPR)=90.606 E(VDW )=-292.114 E(ELEC)=-144.255 | | E(CDIH)=2.618 E(NOE )=35.548 E(PLAN)=15.158 | ------------------------------------------------------------------------------- NBONDS: found 62200 intra-atom interactions NBONDS: found 62212 intra-atom interactions NBONDS: found 62211 intra-atom interactions NBONDS: found 62081 intra-atom interactions NBONDS: found 61992 intra-atom interactions --------------- step= 26500 at 13.25000 ps -------------------------------- | E(kin)+E(total)=884.926 E(kin)=605.633 temperature=300.117 | | Etotal =279.293 grad(E)=67.830 E(BOND)=216.705 E(ANGL)=351.015 | | E(DIHE)=0.000 E(IMPR)=90.130 E(VDW )=-295.598 E(ELEC)=-137.815 | | E(CDIH)=0.668 E(NOE )=37.641 E(PLAN)=16.547 | ------------------------------------------------------------------------------- NBONDS: found 62006 intra-atom interactions NBONDS: found 61990 intra-atom interactions NBONDS: found 62072 intra-atom interactions NBONDS: found 62167 intra-atom interactions NBONDS: found 62255 intra-atom interactions NBONDS: found 62336 intra-atom interactions --------------- step= 26750 at 13.37500 ps -------------------------------- | E(kin)+E(total)=872.091 E(kin)=604.231 temperature=299.422 | | Etotal =267.860 grad(E)=68.707 E(BOND)=222.550 E(ANGL)=340.290 | | E(DIHE)=0.000 E(IMPR)=88.410 E(VDW )=-293.466 E(ELEC)=-151.592 | | E(CDIH)=1.643 E(NOE )=42.990 E(PLAN)=17.035 | ------------------------------------------------------------------------------- NBONDS: found 62374 intra-atom interactions NBONDS: found 62399 intra-atom interactions NBONDS: found 62423 intra-atom interactions NBONDS: found 62404 intra-atom interactions NBONDS: found 62348 intra-atom interactions NBONDS: found 62371 intra-atom interactions NBONDS: found 62396 intra-atom interactions --------------- step= 27000 at 13.50000 ps -------------------------------- | E(kin)+E(total)=875.613 E(kin)=594.688 temperature=294.693 | | Etotal =280.925 grad(E)=67.996 E(BOND)=220.173 E(ANGL)=358.223 | | E(DIHE)=0.000 E(IMPR)=82.261 E(VDW )=-291.337 E(ELEC)=-142.713 | | E(CDIH)=1.950 E(NOE )=35.561 E(PLAN)=16.807 | ------------------------------------------------------------------------------- NBONDS: found 62442 intra-atom interactions NBONDS: found 62455 intra-atom interactions NBONDS: found 62498 intra-atom interactions NBONDS: found 62524 intra-atom interactions NBONDS: found 62563 intra-atom interactions NBONDS: found 62562 intra-atom interactions NBONDS: found 62447 intra-atom interactions --------------- step= 27250 at 13.62500 ps -------------------------------- | E(kin)+E(total)=881.648 E(kin)=590.583 temperature=292.659 | | Etotal =291.065 grad(E)=67.296 E(BOND)=227.545 E(ANGL)=361.899 | | E(DIHE)=0.000 E(IMPR)=85.624 E(VDW )=-293.328 E(ELEC)=-146.253 | | E(CDIH)=0.463 E(NOE )=37.692 E(PLAN)=17.422 | ------------------------------------------------------------------------------- NBONDS: found 62395 intra-atom interactions NBONDS: found 62367 intra-atom interactions NBONDS: found 62269 intra-atom interactions NBONDS: found 62193 intra-atom interactions NBONDS: found 62148 intra-atom interactions NBONDS: found 62103 intra-atom interactions NBONDS: found 62029 intra-atom interactions NBONDS: found 62018 intra-atom interactions --------------- step= 27500 at 13.75000 ps -------------------------------- | E(kin)+E(total)=875.054 E(kin)=593.958 temperature=294.331 | | Etotal =281.096 grad(E)=67.758 E(BOND)=234.329 E(ANGL)=336.832 | | E(DIHE)=0.000 E(IMPR)=92.682 E(VDW )=-286.000 E(ELEC)=-150.264 | | E(CDIH)=1.401 E(NOE )=36.005 E(PLAN)=16.111 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=881.965 E(kin)=605.495 temperature=300.048 | | Etotal =276.470 grad(E)=67.776 E(BOND)=214.233 E(ANGL)=351.395 | | E(DIHE)=0.000 E(IMPR)=90.918 E(VDW )=-290.992 E(ELEC)=-143.268 | | E(CDIH)=1.470 E(NOE )=37.273 E(PLAN)=15.441 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.737 E(kin)=12.538 temperature=6.213 | | Etotal =15.461 grad(E)=1.442 E(BOND)=9.512 E(ANGL)=10.858 | | E(DIHE)=0.000 E(IMPR)=6.473 E(VDW )=4.614 E(ELEC)=4.832 | | E(CDIH)=1.157 E(NOE )=5.031 E(PLAN)=1.654 | ------------------------------------------------------------------------------- --------------- averages for last 27500 steps ----------------------------- | E(kin)+E(total)=881.418 E(kin)=605.303 temperature=299.953 | | Etotal =276.115 grad(E)=67.402 E(BOND)=211.040 E(ANGL)=344.101 | | E(DIHE)=0.000 E(IMPR)=90.915 E(VDW )=-287.855 E(ELEC)=-139.153 | | E(CDIH)=1.481 E(NOE )=40.086 E(PLAN)=15.501 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 27500 steps ----------------------- | E(kin)+E(total)=15.574 E(kin)=13.653 temperature=6.765 | | Etotal =17.709 grad(E)=1.791 E(BOND)=11.335 E(ANGL)=12.414 | | E(DIHE)=0.000 E(IMPR)=6.684 E(VDW )=5.342 E(ELEC)=7.419 | | E(CDIH)=1.201 E(NOE )=6.343 E(PLAN)=2.145 | ------------------------------------------------------------------------------- NBONDS: found 62024 intra-atom interactions NBONDS: found 62050 intra-atom interactions NBONDS: found 62121 intra-atom interactions NBONDS: found 62115 intra-atom interactions NBONDS: found 62102 intra-atom interactions NBONDS: found 62154 intra-atom interactions NBONDS: found 62176 intra-atom interactions --------------- step= 27750 at 13.87500 ps -------------------------------- | E(kin)+E(total)=875.346 E(kin)=612.990 temperature=303.762 | | Etotal =262.356 grad(E)=68.171 E(BOND)=194.974 E(ANGL)=360.785 | | E(DIHE)=0.000 E(IMPR)=90.375 E(VDW )=-287.257 E(ELEC)=-155.392 | | E(CDIH)=0.906 E(NOE )=40.857 E(PLAN)=17.108 | ------------------------------------------------------------------------------- NBONDS: found 62235 intra-atom interactions NBONDS: found 62248 intra-atom interactions NBONDS: found 62209 intra-atom interactions NBONDS: found 62254 intra-atom interactions NBONDS: found 62328 intra-atom interactions NBONDS: found 62308 intra-atom interactions NBONDS: found 62255 intra-atom interactions NBONDS: found 62209 intra-atom interactions --------------- step= 28000 at 14.00000 ps -------------------------------- | E(kin)+E(total)=880.122 E(kin)=607.250 temperature=300.918 | | Etotal =272.873 grad(E)=67.368 E(BOND)=230.051 E(ANGL)=332.176 | | E(DIHE)=0.000 E(IMPR)=90.845 E(VDW )=-286.565 E(ELEC)=-146.611 | | E(CDIH)=3.503 E(NOE )=33.836 E(PLAN)=15.638 | ------------------------------------------------------------------------------- NBONDS: found 62133 intra-atom interactions NBONDS: found 62149 intra-atom interactions NBONDS: found 62132 intra-atom interactions NBONDS: found 62113 intra-atom interactions NBONDS: found 62105 intra-atom interactions NBONDS: found 62051 intra-atom interactions NBONDS: found 62026 intra-atom interactions NBONDS: found 61982 intra-atom interactions NBONDS: found 61914 intra-atom interactions NBONDS: found 61911 intra-atom interactions NBONDS: found 61886 intra-atom interactions NBONDS: found 61812 intra-atom interactions --------------- step= 28250 at 14.12500 ps -------------------------------- | E(kin)+E(total)=879.104 E(kin)=605.005 temperature=299.805 | | Etotal =274.099 grad(E)=67.845 E(BOND)=209.042 E(ANGL)=332.873 | | E(DIHE)=0.000 E(IMPR)=94.338 E(VDW )=-284.216 E(ELEC)=-138.831 | | E(CDIH)=3.050 E(NOE )=44.038 E(PLAN)=13.806 | ------------------------------------------------------------------------------- NBONDS: found 61742 intra-atom interactions NBONDS: found 61681 intra-atom interactions NBONDS: found 61655 intra-atom interactions NBONDS: found 61592 intra-atom interactions NBONDS: found 61600 intra-atom interactions NBONDS: found 61601 intra-atom interactions NBONDS: found 61646 intra-atom interactions NBONDS: found 61582 intra-atom interactions --------------- step= 28500 at 14.25000 ps -------------------------------- | E(kin)+E(total)=879.886 E(kin)=621.714 temperature=308.085 | | Etotal =258.172 grad(E)=67.758 E(BOND)=210.311 E(ANGL)=345.902 | | E(DIHE)=0.000 E(IMPR)=88.386 E(VDW )=-288.057 E(ELEC)=-142.085 | | E(CDIH)=0.404 E(NOE )=26.275 E(PLAN)=17.036 | ------------------------------------------------------------------------------- NBONDS: found 61524 intra-atom interactions NBONDS: found 61506 intra-atom interactions NBONDS: found 61546 intra-atom interactions NBONDS: found 61579 intra-atom interactions NBONDS: found 61612 intra-atom interactions NBONDS: found 61616 intra-atom interactions NBONDS: found 61658 intra-atom interactions NBONDS: found 61663 intra-atom interactions --------------- step= 28750 at 14.37500 ps -------------------------------- | E(kin)+E(total)=867.408 E(kin)=597.144 temperature=295.910 | | Etotal =270.264 grad(E)=67.662 E(BOND)=219.722 E(ANGL)=340.572 | | E(DIHE)=0.000 E(IMPR)=83.852 E(VDW )=-286.438 E(ELEC)=-151.760 | | E(CDIH)=2.444 E(NOE )=43.949 E(PLAN)=17.923 | ------------------------------------------------------------------------------- NBONDS: found 61685 intra-atom interactions NBONDS: found 61705 intra-atom interactions NBONDS: found 61761 intra-atom interactions NBONDS: found 61806 intra-atom interactions NBONDS: found 61846 intra-atom interactions NBONDS: found 61845 intra-atom interactions NBONDS: found 61837 intra-atom interactions NBONDS: found 61859 intra-atom interactions --------------- step= 29000 at 14.50000 ps -------------------------------- | E(kin)+E(total)=868.806 E(kin)=599.531 temperature=297.093 | | Etotal =269.275 grad(E)=65.738 E(BOND)=205.155 E(ANGL)=342.729 | | E(DIHE)=0.000 E(IMPR)=90.931 E(VDW )=-287.077 E(ELEC)=-143.414 | | E(CDIH)=1.717 E(NOE )=45.200 E(PLAN)=14.036 | ------------------------------------------------------------------------------- NBONDS: found 61935 intra-atom interactions NBONDS: found 61976 intra-atom interactions NBONDS: found 62011 intra-atom interactions NBONDS: found 62017 intra-atom interactions NBONDS: found 62107 intra-atom interactions NBONDS: found 62077 intra-atom interactions NBONDS: found 62135 intra-atom interactions --------------- step= 29250 at 14.62500 ps -------------------------------- | E(kin)+E(total)=871.755 E(kin)=599.484 temperature=297.069 | | Etotal =272.271 grad(E)=68.683 E(BOND)=204.096 E(ANGL)=349.517 | | E(DIHE)=0.000 E(IMPR)=81.047 E(VDW )=-291.674 E(ELEC)=-138.743 | | E(CDIH)=2.308 E(NOE )=49.821 E(PLAN)=15.900 | ------------------------------------------------------------------------------- NBONDS: found 62120 intra-atom interactions NBONDS: found 62200 intra-atom interactions NBONDS: found 62248 intra-atom interactions NBONDS: found 62273 intra-atom interactions NBONDS: found 62289 intra-atom interactions NBONDS: found 62412 intra-atom interactions --------------- step= 29500 at 14.75000 ps -------------------------------- | E(kin)+E(total)=876.038 E(kin)=609.044 temperature=301.807 | | Etotal =266.993 grad(E)=66.090 E(BOND)=216.127 E(ANGL)=342.245 | | E(DIHE)=0.000 E(IMPR)=81.178 E(VDW )=-288.279 E(ELEC)=-136.597 | | E(CDIH)=0.286 E(NOE )=36.630 E(PLAN)=15.405 | ------------------------------------------------------------------------------- NBONDS: found 62429 intra-atom interactions NBONDS: found 62555 intra-atom interactions NBONDS: found 62574 intra-atom interactions NBONDS: found 62661 intra-atom interactions NBONDS: found 62729 intra-atom interactions --------------- step= 29750 at 14.87500 ps -------------------------------- | E(kin)+E(total)=880.366 E(kin)=624.458 temperature=309.445 | | Etotal =255.908 grad(E)=67.423 E(BOND)=208.414 E(ANGL)=343.697 | | E(DIHE)=0.000 E(IMPR)=82.688 E(VDW )=-290.399 E(ELEC)=-144.823 | | E(CDIH)=0.480 E(NOE )=37.262 E(PLAN)=18.588 | ------------------------------------------------------------------------------- NBONDS: found 62743 intra-atom interactions NBONDS: found 62758 intra-atom interactions NBONDS: found 62765 intra-atom interactions NBONDS: found 62755 intra-atom interactions NBONDS: found 62710 intra-atom interactions NBONDS: found 62595 intra-atom interactions NBONDS: found 62539 intra-atom interactions --------------- step= 30000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=862.924 E(kin)=607.235 temperature=300.910 | | Etotal =255.689 grad(E)=66.986 E(BOND)=214.370 E(ANGL)=333.472 | | E(DIHE)=0.000 E(IMPR)=88.354 E(VDW )=-284.813 E(ELEC)=-155.128 | | E(CDIH)=1.615 E(NOE )=38.035 E(PLAN)=19.785 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=876.153 E(kin)=605.535 temperature=300.068 | | Etotal =270.618 grad(E)=67.600 E(BOND)=217.927 E(ANGL)=343.826 | | E(DIHE)=0.000 E(IMPR)=87.859 E(VDW )=-286.925 E(ELEC)=-146.487 | | E(CDIH)=1.205 E(NOE )=37.644 E(PLAN)=15.569 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.586 E(kin)=12.526 temperature=6.207 | | Etotal =15.316 grad(E)=1.335 E(BOND)=9.828 E(ANGL)=11.299 | | E(DIHE)=0.000 E(IMPR)=6.223 E(VDW )=3.893 E(ELEC)=5.472 | | E(CDIH)=0.996 E(NOE )=4.767 E(PLAN)=1.804 | ------------------------------------------------------------------------------- --------------- averages for last 30000 steps ----------------------------- | E(kin)+E(total)=880.979 E(kin)=605.322 temperature=299.963 | | Etotal =275.657 grad(E)=67.418 E(BOND)=211.614 E(ANGL)=344.078 | | E(DIHE)=0.000 E(IMPR)=90.660 E(VDW )=-287.777 E(ELEC)=-139.765 | | E(CDIH)=1.458 E(NOE )=39.883 E(PLAN)=15.506 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 30000 steps ----------------------- | E(kin)+E(total)=15.235 E(kin)=13.562 temperature=6.721 | | Etotal =17.588 grad(E)=1.758 E(BOND)=11.378 E(ANGL)=12.325 | | E(DIHE)=0.000 E(IMPR)=6.700 E(VDW )=5.243 E(ELEC)=7.554 | | E(CDIH)=1.188 E(NOE )=6.263 E(PLAN)=2.119 | ------------------------------------------------------------------------------- NBONDS: found 62453 intra-atom interactions NBONDS: found 62282 intra-atom interactions NBONDS: found 62205 intra-atom interactions NBONDS: found 62228 intra-atom interactions NBONDS: found 62196 intra-atom interactions NBONDS: found 62200 intra-atom interactions NBONDS: found 62185 intra-atom interactions --------------- step= 30250 at 15.12500 ps -------------------------------- | E(kin)+E(total)=883.566 E(kin)=597.748 temperature=296.209 | | Etotal =285.818 grad(E)=69.058 E(BOND)=227.865 E(ANGL)=350.616 | | E(DIHE)=0.000 E(IMPR)=82.126 E(VDW )=-279.288 E(ELEC)=-141.079 | | E(CDIH)=0.649 E(NOE )=31.097 E(PLAN)=13.830 | ------------------------------------------------------------------------------- NBONDS: found 62184 intra-atom interactions NBONDS: found 62094 intra-atom interactions NBONDS: found 62064 intra-atom interactions NBONDS: found 61961 intra-atom interactions NBONDS: found 61860 intra-atom interactions --------------- step= 30500 at 15.25000 ps -------------------------------- | E(kin)+E(total)=892.638 E(kin)=592.211 temperature=293.465 | | Etotal =300.428 grad(E)=68.764 E(BOND)=202.214 E(ANGL)=366.367 | | E(DIHE)=0.000 E(IMPR)=97.618 E(VDW )=-284.257 E(ELEC)=-141.634 | | E(CDIH)=1.777 E(NOE )=43.558 E(PLAN)=14.785 | ------------------------------------------------------------------------------- NBONDS: found 61844 intra-atom interactions NBONDS: found 61873 intra-atom interactions NBONDS: found 61849 intra-atom interactions NBONDS: found 61935 intra-atom interactions NBONDS: found 61979 intra-atom interactions NBONDS: found 62054 intra-atom interactions NBONDS: found 62154 intra-atom interactions --------------- step= 30750 at 15.37500 ps -------------------------------- | E(kin)+E(total)=892.711 E(kin)=613.794 temperature=304.161 | | Etotal =278.917 grad(E)=68.469 E(BOND)=203.242 E(ANGL)=346.065 | | E(DIHE)=0.000 E(IMPR)=105.140 E(VDW )=-279.427 E(ELEC)=-151.056 | | E(CDIH)=1.088 E(NOE )=37.151 E(PLAN)=16.714 | ------------------------------------------------------------------------------- NBONDS: found 62223 intra-atom interactions NBONDS: found 62229 intra-atom interactions NBONDS: found 62228 intra-atom interactions NBONDS: found 62182 intra-atom interactions NBONDS: found 62140 intra-atom interactions NBONDS: found 62097 intra-atom interactions NBONDS: found 62022 intra-atom interactions NBONDS: found 62022 intra-atom interactions --------------- step= 31000 at 15.50000 ps -------------------------------- | E(kin)+E(total)=876.055 E(kin)=616.381 temperature=305.443 | | Etotal =259.674 grad(E)=67.331 E(BOND)=221.584 E(ANGL)=337.473 | | E(DIHE)=0.000 E(IMPR)=86.778 E(VDW )=-290.553 E(ELEC)=-152.323 | | E(CDIH)=0.995 E(NOE )=39.122 E(PLAN)=16.598 | ------------------------------------------------------------------------------- NBONDS: found 61995 intra-atom interactions NBONDS: found 62009 intra-atom interactions NBONDS: found 61947 intra-atom interactions NBONDS: found 61886 intra-atom interactions NBONDS: found 61835 intra-atom interactions NBONDS: found 61778 intra-atom interactions NBONDS: found 61786 intra-atom interactions --------------- step= 31250 at 15.62500 ps -------------------------------- | E(kin)+E(total)=894.357 E(kin)=596.366 temperature=295.524 | | Etotal =297.991 grad(E)=69.874 E(BOND)=236.602 E(ANGL)=342.481 | | E(DIHE)=0.000 E(IMPR)=90.867 E(VDW )=-293.323 E(ELEC)=-145.412 | | E(CDIH)=0.785 E(NOE )=52.603 E(PLAN)=13.388 | ------------------------------------------------------------------------------- NBONDS: found 61768 intra-atom interactions NBONDS: found 61789 intra-atom interactions NBONDS: found 61867 intra-atom interactions NBONDS: found 61975 intra-atom interactions NBONDS: found 62007 intra-atom interactions NBONDS: found 62078 intra-atom interactions NBONDS: found 62086 intra-atom interactions NBONDS: found 62068 intra-atom interactions --------------- step= 31500 at 15.75000 ps -------------------------------- | E(kin)+E(total)=867.946 E(kin)=598.597 temperature=296.630 | | Etotal =269.349 grad(E)=68.711 E(BOND)=227.763 E(ANGL)=333.697 | | E(DIHE)=0.000 E(IMPR)=91.303 E(VDW )=-284.469 E(ELEC)=-151.277 | | E(CDIH)=0.051 E(NOE )=39.338 E(PLAN)=12.944 | ------------------------------------------------------------------------------- NBONDS: found 62081 intra-atom interactions NBONDS: found 62110 intra-atom interactions NBONDS: found 62116 intra-atom interactions NBONDS: found 62126 intra-atom interactions NBONDS: found 62084 intra-atom interactions NBONDS: found 62047 intra-atom interactions NBONDS: found 62081 intra-atom interactions --------------- step= 31750 at 15.87500 ps -------------------------------- | E(kin)+E(total)=889.662 E(kin)=615.487 temperature=305.000 | | Etotal =274.175 grad(E)=66.461 E(BOND)=206.278 E(ANGL)=359.421 | | E(DIHE)=0.000 E(IMPR)=71.300 E(VDW )=-286.706 E(ELEC)=-138.570 | | E(CDIH)=0.692 E(NOE )=45.831 E(PLAN)=15.929 | ------------------------------------------------------------------------------- NBONDS: found 61985 intra-atom interactions NBONDS: found 62023 intra-atom interactions NBONDS: found 61964 intra-atom interactions NBONDS: found 61880 intra-atom interactions NBONDS: found 61881 intra-atom interactions NBONDS: found 61945 intra-atom interactions NBONDS: found 61914 intra-atom interactions NBONDS: found 61918 intra-atom interactions --------------- step= 32000 at 16.00000 ps -------------------------------- | E(kin)+E(total)=875.121 E(kin)=619.291 temperature=306.885 | | Etotal =255.830 grad(E)=66.230 E(BOND)=218.705 E(ANGL)=336.072 | | E(DIHE)=0.000 E(IMPR)=84.168 E(VDW )=-287.995 E(ELEC)=-143.025 | | E(CDIH)=1.062 E(NOE )=31.483 E(PLAN)=15.359 | ------------------------------------------------------------------------------- NBONDS: found 61903 intra-atom interactions NBONDS: found 61913 intra-atom interactions NBONDS: found 61944 intra-atom interactions NBONDS: found 61936 intra-atom interactions NBONDS: found 61914 intra-atom interactions NBONDS: found 61855 intra-atom interactions NBONDS: found 61851 intra-atom interactions NBONDS: found 61846 intra-atom interactions --------------- step= 32250 at 16.12500 ps -------------------------------- | E(kin)+E(total)=875.170 E(kin)=591.616 temperature=293.171 | | Etotal =283.554 grad(E)=68.157 E(BOND)=233.244 E(ANGL)=355.848 | | E(DIHE)=0.000 E(IMPR)=81.510 E(VDW )=-289.246 E(ELEC)=-149.142 | | E(CDIH)=1.753 E(NOE )=34.774 E(PLAN)=14.813 | ------------------------------------------------------------------------------- NBONDS: found 61863 intra-atom interactions NBONDS: found 61831 intra-atom interactions NBONDS: found 61869 intra-atom interactions NBONDS: found 61847 intra-atom interactions NBONDS: found 61854 intra-atom interactions NBONDS: found 61860 intra-atom interactions NBONDS: found 61884 intra-atom interactions --------------- step= 32500 at 16.25000 ps -------------------------------- | E(kin)+E(total)=855.821 E(kin)=607.880 temperature=301.230 | | Etotal =247.941 grad(E)=67.180 E(BOND)=200.116 E(ANGL)=338.902 | | E(DIHE)=0.000 E(IMPR)=86.367 E(VDW )=-286.577 E(ELEC)=-149.240 | | E(CDIH)=1.002 E(NOE )=41.573 E(PLAN)=15.799 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=879.151 E(kin)=605.506 temperature=300.053 | | Etotal =273.646 grad(E)=67.894 E(BOND)=221.163 E(ANGL)=340.877 | | E(DIHE)=0.000 E(IMPR)=89.205 E(VDW )=-285.922 E(ELEC)=-146.818 | | E(CDIH)=1.123 E(NOE )=38.091 E(PLAN)=15.926 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.627 E(kin)=12.383 temperature=6.137 | | Etotal =15.293 grad(E)=1.376 E(BOND)=9.221 E(ANGL)=11.030 | | E(DIHE)=0.000 E(IMPR)=6.413 E(VDW )=4.167 E(ELEC)=4.923 | | E(CDIH)=0.918 E(NOE )=4.952 E(PLAN)=2.070 | ------------------------------------------------------------------------------- --------------- averages for last 32500 steps ----------------------------- | E(kin)+E(total)=880.839 E(kin)=605.336 temperature=299.970 | | Etotal =275.502 grad(E)=67.455 E(BOND)=212.348 E(ANGL)=343.832 | | E(DIHE)=0.000 E(IMPR)=90.548 E(VDW )=-287.635 E(ELEC)=-140.307 | | E(CDIH)=1.432 E(NOE )=39.745 E(PLAN)=15.539 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 32500 steps ----------------------- | E(kin)+E(total)=14.887 E(kin)=13.475 temperature=6.678 | | Etotal =17.430 grad(E)=1.737 E(BOND)=11.511 E(ANGL)=12.260 | | E(DIHE)=0.000 E(IMPR)=6.690 E(VDW )=5.192 E(ELEC)=7.620 | | E(CDIH)=1.173 E(NOE )=6.191 E(PLAN)=2.118 | ------------------------------------------------------------------------------- NBONDS: found 61875 intra-atom interactions NBONDS: found 61927 intra-atom interactions NBONDS: found 61912 intra-atom interactions NBONDS: found 61886 intra-atom interactions NBONDS: found 61921 intra-atom interactions NBONDS: found 61970 intra-atom interactions NBONDS: found 61979 intra-atom interactions NBONDS: found 61981 intra-atom interactions --------------- step= 32750 at 16.37500 ps -------------------------------- | E(kin)+E(total)=861.182 E(kin)=614.098 temperature=304.311 | | Etotal =247.084 grad(E)=67.864 E(BOND)=207.724 E(ANGL)=321.283 | | E(DIHE)=0.000 E(IMPR)=94.767 E(VDW )=-287.246 E(ELEC)=-145.869 | | E(CDIH)=3.012 E(NOE )=37.855 E(PLAN)=15.558 | ------------------------------------------------------------------------------- NBONDS: found 61905 intra-atom interactions NBONDS: found 61899 intra-atom interactions NBONDS: found 61873 intra-atom interactions NBONDS: found 61873 intra-atom interactions NBONDS: found 61883 intra-atom interactions NBONDS: found 61896 intra-atom interactions NBONDS: found 61938 intra-atom interactions --------------- step= 33000 at 16.50000 ps -------------------------------- | E(kin)+E(total)=887.831 E(kin)=614.333 temperature=304.428 | | Etotal =273.498 grad(E)=70.412 E(BOND)=198.083 E(ANGL)=357.574 | | E(DIHE)=0.000 E(IMPR)=91.394 E(VDW )=-284.951 E(ELEC)=-139.252 | | E(CDIH)=0.383 E(NOE )=33.980 E(PLAN)=16.287 | ------------------------------------------------------------------------------- NBONDS: found 61972 intra-atom interactions NBONDS: found 61972 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.44 A apart NBONDS: found 61946 intra-atom interactions NBONDS: found 61981 intra-atom interactions NBONDS: found 61987 intra-atom interactions NBONDS: found 61981 intra-atom interactions NBONDS: found 61916 intra-atom interactions --------------- step= 33250 at 16.62500 ps -------------------------------- | E(kin)+E(total)=884.506 E(kin)=614.084 temperature=304.305 | | Etotal =270.422 grad(E)=69.218 E(BOND)=224.482 E(ANGL)=327.576 | | E(DIHE)=0.000 E(IMPR)=86.334 E(VDW )=-289.968 E(ELEC)=-138.526 | | E(CDIH)=10.355 E(NOE )=34.525 E(PLAN)=15.644 | ------------------------------------------------------------------------------- NBONDS: found 61758 intra-atom interactions NBONDS: found 61666 intra-atom interactions NBONDS: found 61631 intra-atom interactions NBONDS: found 61565 intra-atom interactions NBONDS: found 61578 intra-atom interactions NBONDS: found 61615 intra-atom interactions NBONDS: found 61676 intra-atom interactions --------------- step= 33500 at 16.75000 ps -------------------------------- | E(kin)+E(total)=883.681 E(kin)=620.265 temperature=307.368 | | Etotal =263.416 grad(E)=69.600 E(BOND)=212.833 E(ANGL)=334.607 | | E(DIHE)=0.000 E(IMPR)=99.330 E(VDW )=-290.596 E(ELEC)=-142.218 | | E(CDIH)=0.904 E(NOE )=32.389 E(PLAN)=16.167 | ------------------------------------------------------------------------------- NBONDS: found 61732 intra-atom interactions NBONDS: found 61805 intra-atom interactions NBONDS: found 61853 intra-atom interactions NBONDS: found 61907 intra-atom interactions NBONDS: found 61938 intra-atom interactions NBONDS: found 62025 intra-atom interactions NBONDS: found 62074 intra-atom interactions NBONDS: found 62098 intra-atom interactions --------------- step= 33750 at 16.87500 ps -------------------------------- | E(kin)+E(total)=882.828 E(kin)=591.234 temperature=292.982 | | Etotal =291.593 grad(E)=69.113 E(BOND)=225.090 E(ANGL)=342.319 | | E(DIHE)=0.000 E(IMPR)=94.486 E(VDW )=-276.812 E(ELEC)=-152.419 | | E(CDIH)=1.948 E(NOE )=38.121 E(PLAN)=18.860 | ------------------------------------------------------------------------------- NBONDS: found 62086 intra-atom interactions NBONDS: found 62070 intra-atom interactions NBONDS: found 62071 intra-atom interactions NBONDS: found 62002 intra-atom interactions NBONDS: found 61919 intra-atom interactions NBONDS: found 61901 intra-atom interactions NBONDS: found 61896 intra-atom interactions NBONDS: found 61918 intra-atom interactions --------------- step= 34000 at 17.00000 ps -------------------------------- | E(kin)+E(total)=873.716 E(kin)=591.747 temperature=293.236 | | Etotal =281.968 grad(E)=68.886 E(BOND)=224.752 E(ANGL)=349.147 | | E(DIHE)=0.000 E(IMPR)=92.495 E(VDW )=-290.828 E(ELEC)=-144.094 | | E(CDIH)=0.120 E(NOE )=37.550 E(PLAN)=12.826 | ------------------------------------------------------------------------------- NBONDS: found 61911 intra-atom interactions NBONDS: found 61918 intra-atom interactions NBONDS: found 61980 intra-atom interactions NBONDS: found 62089 intra-atom interactions NBONDS: found 62184 intra-atom interactions NBONDS: found 62230 intra-atom interactions NBONDS: found 62272 intra-atom interactions --------------- step= 34250 at 17.12500 ps -------------------------------- | E(kin)+E(total)=869.762 E(kin)=600.638 temperature=297.641 | | Etotal =269.125 grad(E)=67.902 E(BOND)=225.075 E(ANGL)=327.531 | | E(DIHE)=0.000 E(IMPR)=90.601 E(VDW )=-287.709 E(ELEC)=-144.023 | | E(CDIH)=1.646 E(NOE )=43.130 E(PLAN)=12.874 | ------------------------------------------------------------------------------- NBONDS: found 62367 intra-atom interactions NBONDS: found 62385 intra-atom interactions NBONDS: found 62396 intra-atom interactions NBONDS: found 62401 intra-atom interactions NBONDS: found 62400 intra-atom interactions NBONDS: found 62410 intra-atom interactions NBONDS: found 62421 intra-atom interactions NBONDS: found 62313 intra-atom interactions NBONDS: found 62207 intra-atom interactions NBONDS: found 62147 intra-atom interactions --------------- step= 34500 at 17.25000 ps -------------------------------- | E(kin)+E(total)=893.604 E(kin)=614.146 temperature=304.335 | | Etotal =279.458 grad(E)=67.893 E(BOND)=220.366 E(ANGL)=342.823 | | E(DIHE)=0.000 E(IMPR)=90.171 E(VDW )=-279.380 E(ELEC)=-148.878 | | E(CDIH)=1.714 E(NOE )=35.856 E(PLAN)=16.785 | ------------------------------------------------------------------------------- NBONDS: found 62040 intra-atom interactions NBONDS: found 62009 intra-atom interactions NBONDS: found 62042 intra-atom interactions NBONDS: found 62134 intra-atom interactions NBONDS: found 62210 intra-atom interactions --------------- step= 34750 at 17.37500 ps -------------------------------- | E(kin)+E(total)=878.017 E(kin)=601.271 temperature=297.955 | | Etotal =276.746 grad(E)=67.015 E(BOND)=205.724 E(ANGL)=359.993 | | E(DIHE)=0.000 E(IMPR)=88.112 E(VDW )=-283.613 E(ELEC)=-144.233 | | E(CDIH)=0.793 E(NOE )=35.352 E(PLAN)=14.618 | ------------------------------------------------------------------------------- NBONDS: found 62190 intra-atom interactions NBONDS: found 62257 intra-atom interactions NBONDS: found 62316 intra-atom interactions NBONDS: found 62340 intra-atom interactions NBONDS: found 62320 intra-atom interactions NBONDS: found 62375 intra-atom interactions NBONDS: found 62407 intra-atom interactions NBONDS: found 62337 intra-atom interactions --------------- step= 35000 at 17.50000 ps -------------------------------- | E(kin)+E(total)=893.802 E(kin)=591.323 temperature=293.025 | | Etotal =302.480 grad(E)=71.303 E(BOND)=237.686 E(ANGL)=373.449 | | E(DIHE)=0.000 E(IMPR)=81.853 E(VDW )=-300.929 E(ELEC)=-139.980 | | E(CDIH)=1.028 E(NOE )=33.908 E(PLAN)=15.466 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=880.933 E(kin)=605.321 temperature=299.962 | | Etotal =275.612 grad(E)=68.402 E(BOND)=217.984 E(ANGL)=342.502 | | E(DIHE)=0.000 E(IMPR)=91.242 E(VDW )=-285.389 E(ELEC)=-144.380 | | E(CDIH)=1.240 E(NOE )=36.976 E(PLAN)=15.437 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.429 E(kin)=12.399 temperature=6.144 | | Etotal =15.082 grad(E)=1.383 E(BOND)=10.277 E(ANGL)=11.753 | | E(DIHE)=0.000 E(IMPR)=6.041 E(VDW )=4.646 E(ELEC)=4.165 | | E(CDIH)=1.235 E(NOE )=5.072 E(PLAN)=1.556 | ------------------------------------------------------------------------------- --------------- averages for last 35000 steps ----------------------------- | E(kin)+E(total)=880.845 E(kin)=605.335 temperature=299.969 | | Etotal =275.510 grad(E)=67.522 E(BOND)=212.751 E(ANGL)=343.737 | | E(DIHE)=0.000 E(IMPR)=90.598 E(VDW )=-287.474 E(ELEC)=-140.598 | | E(CDIH)=1.418 E(NOE )=39.547 E(PLAN)=15.531 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 35000 steps ----------------------- | E(kin)+E(total)=14.565 E(kin)=13.401 temperature=6.641 | | Etotal =17.273 grad(E)=1.731 E(BOND)=11.519 E(ANGL)=12.229 | | E(DIHE)=0.000 E(IMPR)=6.648 E(VDW )=5.187 E(ELEC)=7.501 | | E(CDIH)=1.178 E(NOE )=6.159 E(PLAN)=2.083 | ------------------------------------------------------------------------------- NBONDS: found 62407 intra-atom interactions NBONDS: found 62427 intra-atom interactions NBONDS: found 62401 intra-atom interactions NBONDS: found 62386 intra-atom interactions NBONDS: found 62422 intra-atom interactions NBONDS: found 62373 intra-atom interactions NBONDS: found 62370 intra-atom interactions --------------- step= 35250 at 17.62500 ps -------------------------------- | E(kin)+E(total)=873.552 E(kin)=604.719 temperature=299.664 | | Etotal =268.832 grad(E)=68.912 E(BOND)=217.491 E(ANGL)=348.079 | | E(DIHE)=0.000 E(IMPR)=88.861 E(VDW )=-297.181 E(ELEC)=-139.699 | | E(CDIH)=1.640 E(NOE )=36.187 E(PLAN)=13.454 | ------------------------------------------------------------------------------- NBONDS: found 62355 intra-atom interactions NBONDS: found 62359 intra-atom interactions NBONDS: found 62412 intra-atom interactions NBONDS: found 62436 intra-atom interactions NBONDS: found 62443 intra-atom interactions NBONDS: found 62405 intra-atom interactions NBONDS: found 62445 intra-atom interactions NBONDS: found 62463 intra-atom interactions NBONDS: found 62433 intra-atom interactions NBONDS: found 62396 intra-atom interactions --------------- step= 35500 at 17.75000 ps -------------------------------- | E(kin)+E(total)=886.226 E(kin)=619.311 temperature=306.894 | | Etotal =266.915 grad(E)=67.110 E(BOND)=210.001 E(ANGL)=343.892 | | E(DIHE)=0.000 E(IMPR)=100.195 E(VDW )=-293.705 E(ELEC)=-147.744 | | E(CDIH)=1.928 E(NOE )=36.213 E(PLAN)=16.136 | ------------------------------------------------------------------------------- NBONDS: found 62318 intra-atom interactions NBONDS: found 62305 intra-atom interactions NBONDS: found 62211 intra-atom interactions NBONDS: found 62237 intra-atom interactions NBONDS: found 62246 intra-atom interactions NBONDS: found 62269 intra-atom interactions NBONDS: found 62343 intra-atom interactions --------------- step= 35750 at 17.87500 ps -------------------------------- | E(kin)+E(total)=885.185 E(kin)=602.708 temperature=298.667 | | Etotal =282.477 grad(E)=68.577 E(BOND)=227.132 E(ANGL)=344.141 | | E(DIHE)=0.000 E(IMPR)=94.113 E(VDW )=-290.990 E(ELEC)=-147.200 | | E(CDIH)=2.550 E(NOE )=36.991 E(PLAN)=15.740 | ------------------------------------------------------------------------------- NBONDS: found 62393 intra-atom interactions NBONDS: found 62361 intra-atom interactions NBONDS: found 62420 intra-atom interactions NBONDS: found 62455 intra-atom interactions NBONDS: found 62520 intra-atom interactions NBONDS: found 62562 intra-atom interactions NBONDS: found 62571 intra-atom interactions NBONDS: found 62605 intra-atom interactions NBONDS: found 62621 intra-atom interactions NBONDS: found 62626 intra-atom interactions --------------- step= 36000 at 18.00000 ps -------------------------------- | E(kin)+E(total)=879.296 E(kin)=607.638 temperature=301.110 | | Etotal =271.658 grad(E)=68.308 E(BOND)=214.803 E(ANGL)=336.568 | | E(DIHE)=0.000 E(IMPR)=96.511 E(VDW )=-281.493 E(ELEC)=-149.714 | | E(CDIH)=0.565 E(NOE )=38.094 E(PLAN)=16.326 | ------------------------------------------------------------------------------- NBONDS: found 62604 intra-atom interactions NBONDS: found 62599 intra-atom interactions NBONDS: found 62529 intra-atom interactions NBONDS: found 62469 intra-atom interactions NBONDS: found 62431 intra-atom interactions NBONDS: found 62417 intra-atom interactions NBONDS: found 62374 intra-atom interactions NBONDS: found 62386 intra-atom interactions NBONDS: found 62385 intra-atom interactions NBONDS: found 62344 intra-atom interactions --------------- step= 36250 at 18.12500 ps -------------------------------- | E(kin)+E(total)=876.411 E(kin)=594.666 temperature=294.682 | | Etotal =281.745 grad(E)=71.190 E(BOND)=226.408 E(ANGL)=336.355 | | E(DIHE)=0.000 E(IMPR)=98.728 E(VDW )=-292.725 E(ELEC)=-144.811 | | E(CDIH)=1.403 E(NOE )=43.197 E(PLAN)=13.190 | ------------------------------------------------------------------------------- NBONDS: found 62285 intra-atom interactions NBONDS: found 62205 intra-atom interactions NBONDS: found 62170 intra-atom interactions NBONDS: found 62147 intra-atom interactions NBONDS: found 62072 intra-atom interactions NBONDS: found 62058 intra-atom interactions NBONDS: found 62066 intra-atom interactions NBONDS: found 62157 intra-atom interactions NBONDS: found 62170 intra-atom interactions --------------- step= 36500 at 18.25000 ps -------------------------------- | E(kin)+E(total)=866.603 E(kin)=610.923 temperature=302.738 | | Etotal =255.681 grad(E)=69.592 E(BOND)=216.631 E(ANGL)=342.529 | | E(DIHE)=0.000 E(IMPR)=89.905 E(VDW )=-286.977 E(ELEC)=-149.809 | | E(CDIH)=2.802 E(NOE )=25.610 E(PLAN)=14.991 | ------------------------------------------------------------------------------- NBONDS: found 62195 intra-atom interactions NBONDS: found 62206 intra-atom interactions NBONDS: found 62259 intra-atom interactions NBONDS: found 62290 intra-atom interactions NBONDS: found 62328 intra-atom interactions NBONDS: found 62333 intra-atom interactions NBONDS: found 62319 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.46 A apart NBONDS: found 62311 intra-atom interactions NBONDS: found 62245 intra-atom interactions NBONDS: found 62196 intra-atom interactions --------------- step= 36750 at 18.37500 ps -------------------------------- | E(kin)+E(total)=872.259 E(kin)=613.340 temperature=303.936 | | Etotal =258.919 grad(E)=66.729 E(BOND)=252.960 E(ANGL)=308.988 | | E(DIHE)=0.000 E(IMPR)=79.524 E(VDW )=-292.940 E(ELEC)=-141.978 | | E(CDIH)=0.248 E(NOE )=37.916 E(PLAN)=14.200 | ------------------------------------------------------------------------------- NBONDS: found 62127 intra-atom interactions NBONDS: found 62057 intra-atom interactions NBONDS: found 62009 intra-atom interactions NBONDS: found 62008 intra-atom interactions NBONDS: found 61950 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.49 A apart NBONDS: found 61948 intra-atom interactions NBONDS: found 61884 intra-atom interactions NBONDS: found 61899 intra-atom interactions NBONDS: found 61888 intra-atom interactions NBONDS: found 61814 intra-atom interactions --------------- step= 37000 at 18.50000 ps -------------------------------- | E(kin)+E(total)=906.733 E(kin)=606.191 temperature=300.393 | | Etotal =300.542 grad(E)=71.594 E(BOND)=222.733 E(ANGL)=360.481 | | E(DIHE)=0.000 E(IMPR)=97.149 E(VDW )=-291.195 E(ELEC)=-137.207 | | E(CDIH)=0.319 E(NOE )=32.474 E(PLAN)=15.788 | ------------------------------------------------------------------------------- NBONDS: found 61824 intra-atom interactions NBONDS: found 61839 intra-atom interactions NBONDS: found 61876 intra-atom interactions NBONDS: found 62034 intra-atom interactions NBONDS: found 62106 intra-atom interactions NBONDS: found 62184 intra-atom interactions NBONDS: found 62224 intra-atom interactions --------------- step= 37250 at 18.62500 ps -------------------------------- | E(kin)+E(total)=884.174 E(kin)=618.306 temperature=306.396 | | Etotal =265.869 grad(E)=70.543 E(BOND)=215.617 E(ANGL)=347.449 | | E(DIHE)=0.000 E(IMPR)=100.712 E(VDW )=-287.566 E(ELEC)=-155.523 | | E(CDIH)=0.292 E(NOE )=31.679 E(PLAN)=13.209 | ------------------------------------------------------------------------------- NBONDS: found 62329 intra-atom interactions NBONDS: found 62328 intra-atom interactions NBONDS: found 62274 intra-atom interactions NBONDS: found 62252 intra-atom interactions NBONDS: found 62238 intra-atom interactions NBONDS: found 62190 intra-atom interactions --------------- step= 37500 at 18.75000 ps -------------------------------- | E(kin)+E(total)=875.467 E(kin)=580.409 temperature=287.617 | | Etotal =295.058 grad(E)=71.200 E(BOND)=218.614 E(ANGL)=363.408 | | E(DIHE)=0.000 E(IMPR)=99.123 E(VDW )=-294.462 E(ELEC)=-142.208 | | E(CDIH)=0.068 E(NOE )=37.949 E(PLAN)=12.567 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=881.129 E(kin)=605.549 temperature=300.075 | | Etotal =275.580 grad(E)=69.195 E(BOND)=216.735 E(ANGL)=349.918 | | E(DIHE)=0.000 E(IMPR)=92.539 E(VDW )=-289.821 E(ELEC)=-145.972 | | E(CDIH)=1.363 E(NOE )=35.747 E(PLAN)=15.071 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.636 E(kin)=12.161 temperature=6.026 | | Etotal =14.485 grad(E)=1.463 E(BOND)=10.397 E(ANGL)=11.155 | | E(DIHE)=0.000 E(IMPR)=6.700 E(VDW )=4.594 E(ELEC)=5.255 | | E(CDIH)=1.070 E(NOE )=4.933 E(PLAN)=1.740 | ------------------------------------------------------------------------------- --------------- averages for last 37500 steps ----------------------------- | E(kin)+E(total)=880.864 E(kin)=605.350 temperature=299.976 | | Etotal =275.515 grad(E)=67.634 E(BOND)=213.016 E(ANGL)=344.149 | | E(DIHE)=0.000 E(IMPR)=90.727 E(VDW )=-287.631 E(ELEC)=-140.956 | | E(CDIH)=1.415 E(NOE )=39.294 E(PLAN)=15.501 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 37500 steps ----------------------- | E(kin)+E(total)=14.247 E(kin)=13.322 temperature=6.602 | | Etotal =17.101 grad(E)=1.765 E(BOND)=11.491 E(ANGL)=12.258 | | E(DIHE)=0.000 E(IMPR)=6.669 E(VDW )=5.183 E(ELEC)=7.493 | | E(CDIH)=1.172 E(NOE )=6.158 E(PLAN)=2.065 | ------------------------------------------------------------------------------- NBONDS: found 62070 intra-atom interactions NBONDS: found 62017 intra-atom interactions NBONDS: found 62017 intra-atom interactions NBONDS: found 61953 intra-atom interactions NBONDS: found 61904 intra-atom interactions NBONDS: found 61878 intra-atom interactions --------------- step= 37750 at 18.87500 ps -------------------------------- | E(kin)+E(total)=890.480 E(kin)=614.677 temperature=304.598 | | Etotal =275.803 grad(E)=70.167 E(BOND)=213.427 E(ANGL)=352.337 | | E(DIHE)=0.000 E(IMPR)=85.148 E(VDW )=-288.220 E(ELEC)=-141.066 | | E(CDIH)=1.901 E(NOE )=34.959 E(PLAN)=17.318 | ------------------------------------------------------------------------------- NBONDS: found 61914 intra-atom interactions NBONDS: found 61913 intra-atom interactions NBONDS: found 61899 intra-atom interactions NBONDS: found 61936 intra-atom interactions NBONDS: found 61933 intra-atom interactions NBONDS: found 61973 intra-atom interactions --------------- step= 38000 at 19.00000 ps -------------------------------- | E(kin)+E(total)=879.315 E(kin)=616.837 temperature=305.669 | | Etotal =262.477 grad(E)=67.217 E(BOND)=220.477 E(ANGL)=344.739 | | E(DIHE)=0.000 E(IMPR)=85.598 E(VDW )=-291.101 E(ELEC)=-143.571 | | E(CDIH)=0.471 E(NOE )=29.627 E(PLAN)=16.238 | ------------------------------------------------------------------------------- NBONDS: found 61959 intra-atom interactions NBONDS: found 61912 intra-atom interactions NBONDS: found 61972 intra-atom interactions NBONDS: found 61940 intra-atom interactions NBONDS: found 61889 intra-atom interactions NBONDS: found 61836 intra-atom interactions NBONDS: found 61790 intra-atom interactions --------------- step= 38250 at 19.12500 ps -------------------------------- | E(kin)+E(total)=873.730 E(kin)=606.720 temperature=300.655 | | Etotal =267.010 grad(E)=68.357 E(BOND)=198.994 E(ANGL)=355.256 | | E(DIHE)=0.000 E(IMPR)=93.568 E(VDW )=-288.657 E(ELEC)=-144.277 | | E(CDIH)=0.993 E(NOE )=32.502 E(PLAN)=18.632 | ------------------------------------------------------------------------------- NBONDS: found 61716 intra-atom interactions NBONDS: found 61594 intra-atom interactions NBONDS: found 61622 intra-atom interactions NBONDS: found 61661 intra-atom interactions NBONDS: found 61632 intra-atom interactions NBONDS: found 61562 intra-atom interactions NBONDS: found 61527 intra-atom interactions NBONDS: found 61557 intra-atom interactions --------------- step= 38500 at 19.25000 ps -------------------------------- | E(kin)+E(total)=882.377 E(kin)=613.060 temperature=303.797 | | Etotal =269.317 grad(E)=66.513 E(BOND)=218.242 E(ANGL)=344.704 | | E(DIHE)=0.000 E(IMPR)=82.261 E(VDW )=-287.020 E(ELEC)=-148.480 | | E(CDIH)=1.191 E(NOE )=40.967 E(PLAN)=17.452 | ------------------------------------------------------------------------------- NBONDS: found 61556 intra-atom interactions NBONDS: found 61580 intra-atom interactions NBONDS: found 61596 intra-atom interactions NBONDS: found 61716 intra-atom interactions NBONDS: found 61758 intra-atom interactions NBONDS: found 61764 intra-atom interactions NBONDS: found 61832 intra-atom interactions --------------- step= 38750 at 19.37500 ps -------------------------------- | E(kin)+E(total)=880.245 E(kin)=597.028 temperature=295.853 | | Etotal =283.217 grad(E)=67.515 E(BOND)=220.015 E(ANGL)=362.223 | | E(DIHE)=0.000 E(IMPR)=86.482 E(VDW )=-296.036 E(ELEC)=-145.191 | | E(CDIH)=2.444 E(NOE )=40.574 E(PLAN)=12.705 | ------------------------------------------------------------------------------- NBONDS: found 61954 intra-atom interactions NBONDS: found 61979 intra-atom interactions NBONDS: found 62011 intra-atom interactions NBONDS: found 61998 intra-atom interactions NBONDS: found 61954 intra-atom interactions NBONDS: found 61926 intra-atom interactions --------------- step= 39000 at 19.50000 ps -------------------------------- | E(kin)+E(total)=883.925 E(kin)=633.347 temperature=313.850 | | Etotal =250.577 grad(E)=66.086 E(BOND)=221.434 E(ANGL)=346.224 | | E(DIHE)=0.000 E(IMPR)=75.828 E(VDW )=-291.161 E(ELEC)=-146.477 | | E(CDIH)=0.695 E(NOE )=28.459 E(PLAN)=15.576 | ------------------------------------------------------------------------------- NBONDS: found 61905 intra-atom interactions NBONDS: found 61893 intra-atom interactions NBONDS: found 61814 intra-atom interactions NBONDS: found 61806 intra-atom interactions NBONDS: found 61795 intra-atom interactions NBONDS: found 61693 intra-atom interactions NBONDS: found 61625 intra-atom interactions NBONDS: found 61625 intra-atom interactions --------------- step= 39250 at 19.62500 ps -------------------------------- | E(kin)+E(total)=873.853 E(kin)=596.066 temperature=295.376 | | Etotal =277.787 grad(E)=69.243 E(BOND)=223.326 E(ANGL)=348.242 | | E(DIHE)=0.000 E(IMPR)=98.322 E(VDW )=-293.157 E(ELEC)=-152.387 | | E(CDIH)=3.463 E(NOE )=34.652 E(PLAN)=15.326 | ------------------------------------------------------------------------------- NBONDS: found 61609 intra-atom interactions NBONDS: found 61600 intra-atom interactions NBONDS: found 61616 intra-atom interactions NBONDS: found 61637 intra-atom interactions NBONDS: found 61713 intra-atom interactions --------------- step= 39500 at 19.75000 ps -------------------------------- | E(kin)+E(total)=885.452 E(kin)=597.013 temperature=295.845 | | Etotal =288.439 grad(E)=67.351 E(BOND)=207.653 E(ANGL)=359.425 | | E(DIHE)=0.000 E(IMPR)=97.522 E(VDW )=-284.557 E(ELEC)=-151.125 | | E(CDIH)=0.541 E(NOE )=40.110 E(PLAN)=18.869 | ------------------------------------------------------------------------------- NBONDS: found 61768 intra-atom interactions NBONDS: found 61717 intra-atom interactions NBONDS: found 61761 intra-atom interactions NBONDS: found 61770 intra-atom interactions NBONDS: found 61885 intra-atom interactions NBONDS: found 61866 intra-atom interactions --------------- step= 39750 at 19.87500 ps -------------------------------- | E(kin)+E(total)=896.405 E(kin)=597.461 temperature=296.067 | | Etotal =298.944 grad(E)=68.092 E(BOND)=211.479 E(ANGL)=356.891 | | E(DIHE)=0.000 E(IMPR)=104.651 E(VDW )=-288.597 E(ELEC)=-147.597 | | E(CDIH)=2.824 E(NOE )=36.578 E(PLAN)=22.715 | ------------------------------------------------------------------------------- NBONDS: found 61821 intra-atom interactions NBONDS: found 61693 intra-atom interactions NBONDS: found 61645 intra-atom interactions NBONDS: found 61648 intra-atom interactions NBONDS: found 61715 intra-atom interactions --------------- step= 40000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=865.075 E(kin)=612.110 temperature=303.326 | | Etotal =252.965 grad(E)=69.192 E(BOND)=209.141 E(ANGL)=331.620 | | E(DIHE)=0.000 E(IMPR)=90.264 E(VDW )=-285.681 E(ELEC)=-154.654 | | E(CDIH)=0.696 E(NOE )=46.594 E(PLAN)=14.985 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=880.150 E(kin)=605.527 temperature=300.064 | | Etotal =274.623 grad(E)=68.759 E(BOND)=217.082 E(ANGL)=347.041 | | E(DIHE)=0.000 E(IMPR)=91.545 E(VDW )=-289.365 E(ELEC)=-146.759 | | E(CDIH)=1.231 E(NOE )=37.985 E(PLAN)=15.863 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.752 E(kin)=12.284 temperature=6.087 | | Etotal =14.670 grad(E)=1.528 E(BOND)=9.399 E(ANGL)=11.828 | | E(DIHE)=0.000 E(IMPR)=6.571 E(VDW )=3.456 E(ELEC)=3.980 | | E(CDIH)=0.972 E(NOE )=5.018 E(PLAN)=1.998 | ------------------------------------------------------------------------------- --------------- averages for last 40000 steps ----------------------------- | E(kin)+E(total)=880.820 E(kin)=605.361 temperature=299.982 | | Etotal =275.459 grad(E)=67.704 E(BOND)=213.271 E(ANGL)=344.330 | | E(DIHE)=0.000 E(IMPR)=90.778 E(VDW )=-287.739 E(ELEC)=-141.319 | | E(CDIH)=1.403 E(NOE )=39.212 E(PLAN)=15.523 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 40000 steps ----------------------- | E(kin)+E(total)=13.968 E(kin)=13.260 temperature=6.571 | | Etotal =16.961 grad(E)=1.772 E(BOND)=11.414 E(ANGL)=12.252 | | E(DIHE)=0.000 E(IMPR)=6.666 E(VDW )=5.109 E(ELEC)=7.457 | | E(CDIH)=1.161 E(NOE )=6.101 E(PLAN)=2.063 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.04059 -0.00660 -0.01115 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:17-Aug-96 20:21:10 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 62127 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-309.504 grad(E)=5.418 E(BOND)=9.852 E(ANGL)=95.769 | | E(DIHE)=0.000 E(IMPR)=12.132 E(VDW )=-299.723 E(ELEC)=-149.717 | | E(CDIH)=0.026 E(NOE )=8.486 E(PLAN)=13.672 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-329.460 grad(E)=3.539 E(BOND)=5.884 E(ANGL)=83.755 | | E(DIHE)=0.000 E(IMPR)=11.819 E(VDW )=-301.219 E(ELEC)=-151.447 | | E(CDIH)=0.065 E(NOE )=9.035 E(PLAN)=12.649 | ------------------------------------------------------------------------------- NBONDS: found 62099 intra-atom interactions --------------- cycle= 75 ------ stepsize= 0.0001 ----------------------- | Etotal =-334.269 grad(E)=1.987 E(BOND)=5.421 E(ANGL)=81.941 | | E(DIHE)=0.000 E(IMPR)=10.936 E(VDW )=-300.946 E(ELEC)=-153.359 | | E(CDIH)=0.064 E(NOE )=9.672 E(PLAN)=12.001 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-336.880 grad(E)=1.580 E(BOND)=5.683 E(ANGL)=81.109 | | E(DIHE)=0.000 E(IMPR)=10.732 E(VDW )=-299.927 E(ELEC)=-155.853 | | E(CDIH)=0.058 E(NOE )=9.968 E(PLAN)=11.350 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =-338.780 grad(E)=0.841 E(BOND)=5.538 E(ANGL)=80.459 | | E(DIHE)=0.000 E(IMPR)=10.778 E(VDW )=-299.263 E(ELEC)=-157.795 | | E(CDIH)=0.085 E(NOE )=10.480 E(PLAN)=10.938 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-340.042 grad(E)=1.062 E(BOND)=5.464 E(ANGL)=80.654 | | E(DIHE)=0.000 E(IMPR)=10.786 E(VDW )=-298.750 E(ELEC)=-159.502 | | E(CDIH)=0.123 E(NOE )=10.308 E(PLAN)=10.876 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0001 ----------------------- | Etotal =-341.210 grad(E)=1.351 E(BOND)=5.398 E(ANGL)=80.303 | | E(DIHE)=0.000 E(IMPR)=11.002 E(VDW )=-298.361 E(ELEC)=-161.072 | | E(CDIH)=0.168 E(NOE )=10.338 E(PLAN)=11.014 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-342.086 grad(E)=0.909 E(BOND)=5.386 E(ANGL)=79.829 | | E(DIHE)=0.000 E(IMPR)=10.997 E(VDW )=-298.203 E(ELEC)=-162.185 | | E(CDIH)=0.196 E(NOE )=10.667 E(PLAN)=11.227 | ------------------------------------------------------------------------------- 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 $RMS_BOND set to 0.186310E-02 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 0.000000E+00 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.639 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 0.638561 (real) X-PLOR>evaluate ($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 $V_DIHE set to 0.000000E+00 (real) X-PLOR>print threshold=5 impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.321 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 0.321073 (real) X-PLOR>evaluate ($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 $RMS_NOE set to 0.107215E-01 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 0 RMS deviation= 0.063 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.629017E-01 (real) X-PLOR>evaluate ($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 5.38552, angle 79.8292, dihedral 0, improper 10.9971, NOE 10.6675, c-dihedral 0.195734, planar 11.2265, VdW -298.203, elec -162.185, total -342.086 RMSD: bond 1.863103E-03, angle 0.638561, dihedral 0, improper 0.321073, NOE 1.072153E-02, c-dihedral 6.290168E-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= 134787 current use= 0 X-PLOR: total CPU time= 2842.4097 s X-PLOR: entry time at 20:20:39 17-Aug-96 X-PLOR: exit time at 21:08:18 17-Aug-96