X-PLOR: V3.840 user: on: Alpha/OSF at: 17-Aug-96 21:55:37 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=93533.049041748 SET> end ! Use 'xplor -s' X-PLOR> X-PLOR>set echo=off message=off end ! Normal use REMARKS FILENAME="/sgi/people/dcs/ws/xplor/italy2.4x/rsf.inp" REMARKS DATE:27-Apr-96 13:37:21 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 677(MAXA= 96000) NBOND= 728(MAXB= 96000) NTHETA= 1299(MAXT= 144000) NGRP= 218(MAXGRP= 96000) NPHI= 0(MAXP= 180000) NIMPHI= 461(MAXIMP= 96000) NDON= 68(MAXPAD= 24000) NACC= 105(MAXPAD= 24000) NNB= 63(MAXNB= 18000) NOE: allocating space for 1000 restraints. XREFIN: allocating space for 300 assignments. X-PLOR> X-PLOR>noe ! Parameters for NOE effective energy term. NOE> ceiling=1000 NOE> averaging * cent NOE> potential * square NOE> sqconstant * 1 NOE> sqexponent * 2 NOE> scale * 100 ! Constant NOE scale throughout the protocol. NOE>end X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> ctonnb=9.5 NBDSET> ctofnb=10.5 NBDSET> cutnb=11.5 NBDSET> tolerance=0.5 NBDSET> rdie NBDSET> switch NBDSET> vswitch NBDSET> end PARRDR>end X-PLOR> X-PLOR>restraints dihedral scale=800 end X-PLOR> X-PLOR>coordinates @dgsa.pdb ! END in PDB file ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/dgsa.pdb opened. COOR>REMARK 5 FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dgsa.pdb" COOR>REMARK 5 DATE:17-Aug-96 18:10:02 created by user: COOR>ATOM 1 P GUA A 1 6.673 10.304 -3.433 1.00 0.00 A COOR>ATOM 2 O1P GUA A 1 6.385 9.221 -2.459 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 62305 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-243.453 grad(E)=3.593 E(BOND)=7.306 E(ANGL)=89.979 | | E(DIHE)=0.000 E(IMPR)=12.781 E(VDW )=-280.754 E(ELEC)=-96.717 | | E(CDIH)=0.291 E(NOE )=13.935 E(PLAN)=9.727 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-255.524 grad(E)=1.944 E(BOND)=6.584 E(ANGL)=90.933 | | E(DIHE)=0.000 E(IMPR)=11.665 E(VDW )=-290.538 E(ELEC)=-98.942 | | E(CDIH)=0.323 E(NOE )=13.203 E(PLAN)=11.248 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =-263.249 grad(E)=3.310 E(BOND)=5.519 E(ANGL)=89.339 | | E(DIHE)=0.000 E(IMPR)=11.809 E(VDW )=-293.434 E(ELEC)=-101.306 | | E(CDIH)=0.328 E(NOE )=13.088 E(PLAN)=11.408 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-269.647 grad(E)=1.931 E(BOND)=5.869 E(ANGL)=89.387 | | E(DIHE)=0.000 E(IMPR)=11.864 E(VDW )=-296.841 E(ELEC)=-106.201 | | E(CDIH)=0.348 E(NOE )=14.468 E(PLAN)=11.459 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =-274.071 grad(E)=2.465 E(BOND)=5.893 E(ANGL)=88.927 | | E(DIHE)=0.000 E(IMPR)=12.146 E(VDW )=-297.329 E(ELEC)=-109.896 | | E(CDIH)=0.337 E(NOE )=14.565 E(PLAN)=11.285 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-278.974 grad(E)=1.814 E(BOND)=6.452 E(ANGL)=90.596 | | E(DIHE)=0.000 E(IMPR)=11.933 E(VDW )=-298.143 E(ELEC)=-115.924 | | E(CDIH)=0.207 E(NOE )=14.448 E(PLAN)=11.456 | ------------------------------------------------------------------------------- NBONDS: found 62710 intra-atom interactions --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =-282.881 grad(E)=1.718 E(BOND)=6.721 E(ANGL)=91.355 | | E(DIHE)=0.000 E(IMPR)=12.281 E(VDW )=-298.183 E(ELEC)=-121.801 | | E(CDIH)=0.239 E(NOE )=14.791 E(PLAN)=11.715 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-286.118 grad(E)=1.410 E(BOND)=6.703 E(ANGL)=91.623 | | E(DIHE)=0.000 E(IMPR)=12.661 E(VDW )=-297.829 E(ELEC)=-127.346 | | E(CDIH)=0.184 E(NOE )=16.034 E(PLAN)=11.852 | ------------------------------------------------------------------------------- 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= 566589828. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : -0.04603 0.00026 0.00558 velocity [A/ps] : 0.18359 -0.09845 -0.00341 ang. mom. [amu A/ps] : 5291.85773 11685.40636 -4066.48359 kin. ener. [Kcal/mol] : 0.34990 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.04603 0.00026 0.00558 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)=331.182 E(kin)=617.300 temperature=305.898 | | Etotal =-286.118 grad(E)=1.410 E(BOND)=6.703 E(ANGL)=91.623 | | E(DIHE)=0.000 E(IMPR)=12.661 E(VDW )=-297.829 E(ELEC)=-127.346 | | E(CDIH)=0.184 E(NOE )=16.034 E(PLAN)=11.852 | ------------------------------------------------------------------------------- NBONDS: found 62797 intra-atom interactions NBONDS: found 62719 intra-atom interactions NBONDS: found 62637 intra-atom interactions NBONDS: found 62592 intra-atom interactions NBONDS: found 62449 intra-atom interactions NBONDS: found 62370 intra-atom interactions NBONDS: found 62332 intra-atom interactions WRITEC: CORD sets starting from step 200 are written every 200 steps WRITEC: where 677 atoms are "free" NBONDS: found 62318 intra-atom interactions NBONDS: found 62315 intra-atom interactions --------------- step= 250 at 0.12500 ps -------------------------------- | E(kin)+E(total)=901.732 E(kin)=593.745 temperature=294.226 | | Etotal =307.987 grad(E)=64.622 E(BOND)=210.879 E(ANGL)=352.733 | | E(DIHE)=0.000 E(IMPR)=92.023 E(VDW )=-278.043 E(ELEC)=-128.455 | | E(CDIH)=1.953 E(NOE )=41.109 E(PLAN)=15.788 | ------------------------------------------------------------------------------- %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.40 A apart NBONDS: found 62303 intra-atom interactions NBONDS: found 62291 intra-atom interactions NBONDS: found 62345 intra-atom interactions NBONDS: found 62364 intra-atom interactions NBONDS: found 62356 intra-atom interactions NBONDS: found 62368 intra-atom interactions NBONDS: found 62380 intra-atom interactions NBONDS: found 62406 intra-atom interactions NBONDS: found 62400 intra-atom interactions NBONDS: found 62438 intra-atom interactions NBONDS: found 62450 intra-atom interactions --------------- step= 500 at 0.25000 ps -------------------------------- | E(kin)+E(total)=874.799 E(kin)=598.803 temperature=296.732 | | Etotal =275.996 grad(E)=63.990 E(BOND)=219.203 E(ANGL)=329.968 | | E(DIHE)=0.000 E(IMPR)=89.062 E(VDW )=-295.273 E(ELEC)=-124.810 | | E(CDIH)=0.693 E(NOE )=43.060 E(PLAN)=14.093 | ------------------------------------------------------------------------------- NBONDS: found 62472 intra-atom interactions NBONDS: found 62483 intra-atom interactions NBONDS: found 62518 intra-atom interactions NBONDS: found 62530 intra-atom interactions NBONDS: found 62615 intra-atom interactions NBONDS: found 62587 intra-atom interactions NBONDS: found 62634 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.37 A apart NBONDS: found 62683 intra-atom interactions NBONDS: found 62692 intra-atom interactions NBONDS: found 62695 intra-atom interactions --------------- step= 750 at 0.37500 ps -------------------------------- | E(kin)+E(total)=872.532 E(kin)=622.693 temperature=308.571 | | Etotal =249.839 grad(E)=62.626 E(BOND)=192.303 E(ANGL)=327.659 | | E(DIHE)=0.000 E(IMPR)=87.390 E(VDW )=-293.749 E(ELEC)=-127.067 | | E(CDIH)=0.906 E(NOE )=44.072 E(PLAN)=18.325 | ------------------------------------------------------------------------------- NBONDS: found 62620 intra-atom interactions NBONDS: found 62578 intra-atom interactions NBONDS: found 62585 intra-atom interactions NBONDS: found 62571 intra-atom interactions NBONDS: found 62656 intra-atom interactions NBONDS: found 62709 intra-atom interactions NBONDS: found 62769 intra-atom interactions NBONDS: found 62825 intra-atom interactions NBONDS: found 62874 intra-atom interactions --------------- step= 1000 at 0.50000 ps -------------------------------- | E(kin)+E(total)=869.639 E(kin)=612.058 temperature=303.301 | | Etotal =257.580 grad(E)=61.846 E(BOND)=192.048 E(ANGL)=348.905 | | E(DIHE)=0.000 E(IMPR)=83.207 E(VDW )=-296.745 E(ELEC)=-124.195 | | E(CDIH)=0.414 E(NOE )=40.544 E(PLAN)=13.403 | ------------------------------------------------------------------------------- %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.44 A apart NBONDS: found 62925 intra-atom interactions NBONDS: found 63012 intra-atom interactions NBONDS: found 63075 intra-atom interactions NBONDS: found 63116 intra-atom interactions NBONDS: found 63219 intra-atom interactions NBONDS: found 63326 intra-atom interactions NBONDS: found 63369 intra-atom interactions NBONDS: found 63367 intra-atom interactions NBONDS: found 63336 intra-atom interactions NBONDS: found 63301 intra-atom interactions --------------- step= 1250 at 0.62500 ps -------------------------------- | E(kin)+E(total)=886.613 E(kin)=588.992 temperature=291.870 | | Etotal =297.621 grad(E)=66.013 E(BOND)=209.584 E(ANGL)=356.891 | | E(DIHE)=0.000 E(IMPR)=87.475 E(VDW )=-288.853 E(ELEC)=-128.634 | | E(CDIH)=0.537 E(NOE )=47.500 E(PLAN)=13.122 | ------------------------------------------------------------------------------- %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.43 A apart NBONDS: found 63287 intra-atom interactions NBONDS: found 63249 intra-atom interactions NBONDS: found 63254 intra-atom interactions NBONDS: found 63309 intra-atom interactions NBONDS: found 63332 intra-atom interactions NBONDS: found 63331 intra-atom interactions NBONDS: found 63356 intra-atom interactions NBONDS: found 63405 intra-atom interactions NBONDS: found 63341 intra-atom interactions NBONDS: found 63299 intra-atom interactions --------------- step= 1500 at 0.75000 ps -------------------------------- | E(kin)+E(total)=892.903 E(kin)=629.469 temperature=311.928 | | Etotal =263.434 grad(E)=64.655 E(BOND)=204.124 E(ANGL)=344.310 | | E(DIHE)=0.000 E(IMPR)=85.571 E(VDW )=-289.373 E(ELEC)=-133.723 | | E(CDIH)=0.243 E(NOE )=37.322 E(PLAN)=14.959 | ------------------------------------------------------------------------------- NBONDS: found 63322 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -13 -ADE -H62 " only 1.48 A apart NBONDS: found 63352 intra-atom interactions NBONDS: found 63394 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -13 -ADE -H62 " only 1.45 A apart NBONDS: found 63370 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -13 -ADE -H62 " only 1.44 A apart NBONDS: found 63355 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -13 -ADE -H62 " only 1.39 A apart NBONDS: found 63386 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -13 -ADE -H62 " only 1.43 A apart NBONDS: found 63392 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -13 -ADE -H62 " only 1.39 A apart NBONDS: found 63414 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -13 -ADE -H62 " only 1.45 A apart NBONDS: found 63377 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -13 -ADE -H62 " only 1.43 A apart NBONDS: found 63386 intra-atom interactions NBONDS: found 63422 intra-atom interactions --------------- step= 1750 at 0.87500 ps -------------------------------- | E(kin)+E(total)=883.120 E(kin)=603.137 temperature=298.880 | | Etotal =279.984 grad(E)=63.896 E(BOND)=207.163 E(ANGL)=338.938 | | E(DIHE)=0.000 E(IMPR)=86.391 E(VDW )=-295.618 E(ELEC)=-121.165 | | E(CDIH)=2.430 E(NOE )=41.470 E(PLAN)=20.375 | ------------------------------------------------------------------------------- %atoms "A -8 -CYT -O2 " and "A -13 -ADE -H62 " only 1.50 A apart NBONDS: found 63381 intra-atom interactions NBONDS: found 63365 intra-atom interactions NBONDS: found 63463 intra-atom interactions NBONDS: found 63471 intra-atom interactions NBONDS: found 63466 intra-atom interactions NBONDS: found 63497 intra-atom interactions NBONDS: found 63575 intra-atom interactions NBONDS: found 63555 intra-atom interactions NBONDS: found 63505 intra-atom interactions --------------- step= 2000 at 1.00000 ps -------------------------------- | E(kin)+E(total)=899.068 E(kin)=627.226 temperature=310.817 | | Etotal =271.842 grad(E)=62.900 E(BOND)=189.440 E(ANGL)=358.992 | | E(DIHE)=0.000 E(IMPR)=87.369 E(VDW )=-298.112 E(ELEC)=-129.348 | | E(CDIH)=1.314 E(NOE )=44.148 E(PLAN)=18.040 | ------------------------------------------------------------------------------- NBONDS: found 63526 intra-atom interactions NBONDS: found 63573 intra-atom interactions NBONDS: found 63547 intra-atom interactions %atoms "A -1 -GUA -H5T " and "A -1 -GUA -H8 " only 1.46 A apart NBONDS: found 63466 intra-atom interactions NBONDS: found 63493 intra-atom interactions NBONDS: found 63511 intra-atom interactions NBONDS: found 63553 intra-atom interactions NBONDS: found 63559 intra-atom interactions NBONDS: found 63537 intra-atom interactions NBONDS: found 63532 intra-atom interactions --------------- step= 2250 at 1.12500 ps -------------------------------- | E(kin)+E(total)=895.544 E(kin)=597.617 temperature=296.144 | | Etotal =297.926 grad(E)=65.321 E(BOND)=218.592 E(ANGL)=354.584 | | E(DIHE)=0.000 E(IMPR)=93.471 E(VDW )=-291.616 E(ELEC)=-135.645 | | E(CDIH)=1.889 E(NOE )=42.736 E(PLAN)=13.916 | ------------------------------------------------------------------------------- NBONDS: found 63564 intra-atom interactions NBONDS: found 63604 intra-atom interactions NBONDS: found 63639 intra-atom interactions NBONDS: found 63631 intra-atom interactions NBONDS: found 63676 intra-atom interactions NBONDS: found 63569 intra-atom interactions NBONDS: found 63441 intra-atom interactions NBONDS: found 63306 intra-atom interactions --------------- step= 2500 at 1.25000 ps -------------------------------- | E(kin)+E(total)=890.809 E(kin)=592.430 temperature=293.574 | | Etotal =298.379 grad(E)=65.604 E(BOND)=204.254 E(ANGL)=345.961 | | E(DIHE)=0.000 E(IMPR)=91.581 E(VDW )=-290.944 E(ELEC)=-123.455 | | E(CDIH)=2.412 E(NOE )=51.777 E(PLAN)=16.793 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=886.797 E(kin)=603.366 temperature=298.993 | | Etotal =283.431 grad(E)=64.347 E(BOND)=211.697 E(ANGL)=342.876 | | E(DIHE)=0.000 E(IMPR)=86.419 E(VDW )=-291.882 E(ELEC)=-127.579 | | E(CDIH)=1.300 E(NOE )=44.875 E(PLAN)=15.724 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=39.303 E(kin)=21.899 temperature=10.852 | | Etotal =28.439 grad(E)=1.878 E(BOND)=12.411 E(ANGL)=16.778 | | E(DIHE)=0.000 E(IMPR)=6.385 E(VDW )=4.807 E(ELEC)=5.429 | | E(CDIH)=1.103 E(NOE )=6.371 E(PLAN)=2.279 | ------------------------------------------------------------------------------- NBONDS: found 63177 intra-atom interactions NBONDS: found 63067 intra-atom interactions NBONDS: found 62950 intra-atom interactions NBONDS: found 62821 intra-atom interactions NBONDS: found 62742 intra-atom interactions NBONDS: found 62674 intra-atom interactions %atoms "A -1 -GUA -H5T " and "A -1 -GUA -H8 " only 1.43 A apart NBONDS: found 62648 intra-atom interactions NBONDS: found 62693 intra-atom interactions NBONDS: found 62711 intra-atom interactions --------------- step= 2750 at 1.37500 ps -------------------------------- | E(kin)+E(total)=882.889 E(kin)=608.772 temperature=301.672 | | Etotal =274.117 grad(E)=65.700 E(BOND)=193.389 E(ANGL)=358.345 | | E(DIHE)=0.000 E(IMPR)=82.107 E(VDW )=-284.683 E(ELEC)=-137.165 | | E(CDIH)=0.066 E(NOE )=47.647 E(PLAN)=14.411 | ------------------------------------------------------------------------------- NBONDS: found 62794 intra-atom interactions NBONDS: found 62769 intra-atom interactions NBONDS: found 62800 intra-atom interactions NBONDS: found 62817 intra-atom interactions NBONDS: found 62794 intra-atom interactions NBONDS: found 62785 intra-atom interactions NBONDS: found 62744 intra-atom interactions NBONDS: found 62658 intra-atom interactions --------------- step= 3000 at 1.50000 ps -------------------------------- | E(kin)+E(total)=869.741 E(kin)=607.462 temperature=301.023 | | Etotal =262.279 grad(E)=65.678 E(BOND)=213.118 E(ANGL)=336.675 | | E(DIHE)=0.000 E(IMPR)=82.747 E(VDW )=-283.206 E(ELEC)=-136.047 | | E(CDIH)=1.227 E(NOE )=32.827 E(PLAN)=14.938 | ------------------------------------------------------------------------------- NBONDS: found 62576 intra-atom interactions NBONDS: found 62560 intra-atom interactions NBONDS: found 62480 intra-atom interactions NBONDS: found 62412 intra-atom interactions NBONDS: found 62319 intra-atom interactions NBONDS: found 62260 intra-atom interactions NBONDS: found 62263 intra-atom interactions --------------- step= 3250 at 1.62500 ps -------------------------------- | E(kin)+E(total)=887.639 E(kin)=604.413 temperature=299.512 | | Etotal =283.226 grad(E)=66.692 E(BOND)=203.396 E(ANGL)=351.298 | | E(DIHE)=0.000 E(IMPR)=96.086 E(VDW )=-290.127 E(ELEC)=-142.100 | | E(CDIH)=3.320 E(NOE )=41.736 E(PLAN)=19.616 | ------------------------------------------------------------------------------- NBONDS: found 62206 intra-atom interactions NBONDS: found 62176 intra-atom interactions NBONDS: found 62160 intra-atom interactions NBONDS: found 62118 intra-atom interactions NBONDS: found 62073 intra-atom interactions NBONDS: found 62067 intra-atom interactions NBONDS: found 62123 intra-atom interactions NBONDS: found 62170 intra-atom interactions --------------- step= 3500 at 1.75000 ps -------------------------------- | E(kin)+E(total)=898.809 E(kin)=621.868 temperature=308.162 | | Etotal =276.941 grad(E)=67.863 E(BOND)=227.259 E(ANGL)=328.037 | | E(DIHE)=0.000 E(IMPR)=87.049 E(VDW )=-283.737 E(ELEC)=-131.514 | | E(CDIH)=0.300 E(NOE )=32.042 E(PLAN)=17.506 | ------------------------------------------------------------------------------- NBONDS: found 62196 intra-atom interactions NBONDS: found 62219 intra-atom interactions NBONDS: found 62179 intra-atom interactions NBONDS: found 62172 intra-atom interactions NBONDS: found 62165 intra-atom interactions NBONDS: found 62154 intra-atom interactions NBONDS: found 62103 intra-atom interactions NBONDS: found 62070 intra-atom interactions --------------- step= 3750 at 1.87500 ps -------------------------------- | E(kin)+E(total)=882.532 E(kin)=620.730 temperature=307.598 | | Etotal =261.802 grad(E)=64.363 E(BOND)=205.957 E(ANGL)=343.538 | | E(DIHE)=0.000 E(IMPR)=85.782 E(VDW )=-293.771 E(ELEC)=-140.704 | | E(CDIH)=1.616 E(NOE )=45.845 E(PLAN)=13.539 | ------------------------------------------------------------------------------- NBONDS: found 62072 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.48 A apart NBONDS: found 62030 intra-atom interactions NBONDS: found 62039 intra-atom interactions NBONDS: found 61986 intra-atom interactions NBONDS: found 62008 intra-atom interactions NBONDS: found 62119 intra-atom interactions NBONDS: found 62150 intra-atom interactions NBONDS: found 62249 intra-atom interactions --------------- step= 4000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=867.496 E(kin)=618.356 temperature=306.421 | | Etotal =249.140 grad(E)=64.234 E(BOND)=195.082 E(ANGL)=348.060 | | E(DIHE)=0.000 E(IMPR)=77.434 E(VDW )=-290.570 E(ELEC)=-136.554 | | E(CDIH)=2.040 E(NOE )=36.377 E(PLAN)=17.271 | ------------------------------------------------------------------------------- NBONDS: found 62353 intra-atom interactions NBONDS: found 62393 intra-atom interactions NBONDS: found 62514 intra-atom interactions NBONDS: found 62592 intra-atom interactions NBONDS: found 62590 intra-atom interactions NBONDS: found 62551 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -13 -ADE -H62 " only 1.50 A apart NBONDS: found 62542 intra-atom interactions --------------- step= 4250 at 2.12500 ps -------------------------------- | E(kin)+E(total)=887.703 E(kin)=612.655 temperature=303.596 | | Etotal =275.048 grad(E)=65.428 E(BOND)=197.859 E(ANGL)=352.407 | | E(DIHE)=0.000 E(IMPR)=89.218 E(VDW )=-294.066 E(ELEC)=-128.388 | | E(CDIH)=0.457 E(NOE )=42.325 E(PLAN)=15.236 | ------------------------------------------------------------------------------- NBONDS: found 62509 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.50 A apart NBONDS: found 62449 intra-atom interactions NBONDS: found 62419 intra-atom interactions NBONDS: found 62383 intra-atom interactions NBONDS: found 62384 intra-atom interactions NBONDS: found 62429 intra-atom interactions NBONDS: found 62431 intra-atom interactions NBONDS: found 62445 intra-atom interactions NBONDS: found 62458 intra-atom interactions --------------- step= 4500 at 2.25000 ps -------------------------------- | E(kin)+E(total)=885.064 E(kin)=605.576 temperature=300.088 | | Etotal =279.488 grad(E)=66.629 E(BOND)=205.371 E(ANGL)=347.006 | | E(DIHE)=0.000 E(IMPR)=94.610 E(VDW )=-283.100 E(ELEC)=-145.827 | | E(CDIH)=2.966 E(NOE )=40.981 E(PLAN)=17.480 | ------------------------------------------------------------------------------- NBONDS: found 62455 intra-atom interactions NBONDS: found 62453 intra-atom interactions NBONDS: found 62459 intra-atom interactions NBONDS: found 62461 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.40 A apart NBONDS: found 62471 intra-atom interactions NBONDS: found 62490 intra-atom interactions NBONDS: found 62425 intra-atom interactions NBONDS: found 62433 intra-atom interactions NBONDS: found 62365 intra-atom interactions --------------- step= 4750 at 2.37500 ps -------------------------------- | E(kin)+E(total)=891.009 E(kin)=613.438 temperature=303.984 | | Etotal =277.572 grad(E)=64.485 E(BOND)=215.647 E(ANGL)=331.041 | | E(DIHE)=0.000 E(IMPR)=84.894 E(VDW )=-285.992 E(ELEC)=-126.642 | | E(CDIH)=1.103 E(NOE )=40.311 E(PLAN)=17.211 | ------------------------------------------------------------------------------- NBONDS: found 62309 intra-atom interactions NBONDS: found 62368 intra-atom interactions NBONDS: found 62386 intra-atom interactions NBONDS: found 62400 intra-atom interactions NBONDS: found 62374 intra-atom interactions NBONDS: found 62392 intra-atom interactions --------------- step= 5000 at 2.50000 ps -------------------------------- | E(kin)+E(total)=873.694 E(kin)=570.968 temperature=282.939 | | Etotal =302.726 grad(E)=67.752 E(BOND)=208.281 E(ANGL)=364.611 | | E(DIHE)=0.000 E(IMPR)=96.647 E(VDW )=-293.770 E(ELEC)=-136.854 | | E(CDIH)=2.124 E(NOE )=41.954 E(PLAN)=19.734 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=884.334 E(kin)=605.547 temperature=300.074 | | Etotal =278.787 grad(E)=66.000 E(BOND)=209.360 E(ANGL)=346.389 | | E(DIHE)=0.000 E(IMPR)=88.880 E(VDW )=-290.270 E(ELEC)=-134.505 | | E(CDIH)=1.340 E(NOE )=41.755 E(PLAN)=15.838 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.747 E(kin)=12.457 temperature=6.173 | | Etotal =16.032 grad(E)=1.363 E(BOND)=9.666 E(ANGL)=11.378 | | E(DIHE)=0.000 E(IMPR)=6.195 E(VDW )=5.542 E(ELEC)=5.805 | | E(CDIH)=1.037 E(NOE )=5.841 E(PLAN)=2.161 | ------------------------------------------------------------------------------- --------------- averages for last 5000 steps ----------------------------- | E(kin)+E(total)=885.566 E(kin)=604.457 temperature=299.534 | | Etotal =281.109 grad(E)=65.174 E(BOND)=210.529 E(ANGL)=344.633 | | E(DIHE)=0.000 E(IMPR)=87.649 E(VDW )=-291.076 E(ELEC)=-131.042 | | E(CDIH)=1.320 E(NOE )=43.315 E(PLAN)=15.781 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5000 steps ----------------------- | E(kin)+E(total)=28.838 E(kin)=17.848 temperature=8.845 | | Etotal =23.201 grad(E)=1.837 E(BOND)=11.185 E(ANGL)=14.442 | | E(DIHE)=0.000 E(IMPR)=6.410 E(VDW )=5.250 E(ELEC)=6.601 | | E(CDIH)=1.071 E(NOE )=6.308 E(PLAN)=2.222 | ------------------------------------------------------------------------------- NBONDS: found 62379 intra-atom interactions NBONDS: found 62354 intra-atom interactions NBONDS: found 62307 intra-atom interactions NBONDS: found 62262 intra-atom interactions NBONDS: found 62248 intra-atom interactions NBONDS: found 62257 intra-atom interactions --------------- step= 5250 at 2.62500 ps -------------------------------- | E(kin)+E(total)=869.109 E(kin)=598.206 temperature=296.436 | | Etotal =270.903 grad(E)=65.417 E(BOND)=213.355 E(ANGL)=337.626 | | E(DIHE)=0.000 E(IMPR)=96.985 E(VDW )=-292.655 E(ELEC)=-134.340 | | E(CDIH)=0.002 E(NOE )=35.672 E(PLAN)=14.257 | ------------------------------------------------------------------------------- NBONDS: found 62307 intra-atom interactions NBONDS: found 62362 intra-atom interactions NBONDS: found 62435 intra-atom interactions NBONDS: found 62413 intra-atom interactions NBONDS: found 62379 intra-atom interactions NBONDS: found 62247 intra-atom interactions NBONDS: found 62176 intra-atom interactions NBONDS: found 62106 intra-atom interactions --------------- step= 5500 at 2.75000 ps -------------------------------- | E(kin)+E(total)=885.462 E(kin)=606.489 temperature=300.541 | | Etotal =278.973 grad(E)=64.671 E(BOND)=208.613 E(ANGL)=353.963 | | E(DIHE)=0.000 E(IMPR)=88.877 E(VDW )=-292.957 E(ELEC)=-142.068 | | E(CDIH)=2.494 E(NOE )=42.319 E(PLAN)=17.733 | ------------------------------------------------------------------------------- NBONDS: found 62038 intra-atom interactions NBONDS: found 62010 intra-atom interactions NBONDS: found 62037 intra-atom interactions NBONDS: found 62142 intra-atom interactions NBONDS: found 62212 intra-atom interactions NBONDS: found 62262 intra-atom interactions NBONDS: found 62262 intra-atom interactions --------------- step= 5750 at 2.87500 ps -------------------------------- | E(kin)+E(total)=862.980 E(kin)=601.296 temperature=297.967 | | Etotal =261.684 grad(E)=65.316 E(BOND)=213.565 E(ANGL)=330.534 | | E(DIHE)=0.000 E(IMPR)=89.240 E(VDW )=-283.634 E(ELEC)=-152.527 | | E(CDIH)=2.780 E(NOE )=45.448 E(PLAN)=16.278 | ------------------------------------------------------------------------------- NBONDS: found 62300 intra-atom interactions NBONDS: found 62257 intra-atom interactions NBONDS: found 62221 intra-atom interactions NBONDS: found 62167 intra-atom interactions NBONDS: found 62048 intra-atom interactions NBONDS: found 61938 intra-atom interactions NBONDS: found 61935 intra-atom interactions NBONDS: found 61919 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.46 A apart NBONDS: found 61951 intra-atom interactions --------------- step= 6000 at 3.00000 ps -------------------------------- | E(kin)+E(total)=892.249 E(kin)=580.529 temperature=287.677 | | Etotal =311.720 grad(E)=69.062 E(BOND)=214.879 E(ANGL)=367.828 | | E(DIHE)=0.000 E(IMPR)=103.529 E(VDW )=-293.662 E(ELEC)=-138.688 | | E(CDIH)=0.815 E(NOE )=41.251 E(PLAN)=15.765 | ------------------------------------------------------------------------------- NBONDS: found 61925 intra-atom interactions NBONDS: found 61882 intra-atom interactions NBONDS: found 61906 intra-atom interactions NBONDS: found 61896 intra-atom interactions NBONDS: found 61922 intra-atom interactions NBONDS: found 61879 intra-atom interactions --------------- step= 6250 at 3.12500 ps -------------------------------- | E(kin)+E(total)=876.028 E(kin)=631.145 temperature=312.759 | | Etotal =244.883 grad(E)=64.275 E(BOND)=209.158 E(ANGL)=328.675 | | E(DIHE)=0.000 E(IMPR)=85.763 E(VDW )=-280.550 E(ELEC)=-149.121 | | E(CDIH)=0.392 E(NOE )=34.375 E(PLAN)=16.191 | ------------------------------------------------------------------------------- NBONDS: found 61982 intra-atom interactions NBONDS: found 61996 intra-atom interactions NBONDS: found 62006 intra-atom interactions NBONDS: found 62033 intra-atom interactions NBONDS: found 62030 intra-atom interactions NBONDS: found 62108 intra-atom interactions NBONDS: found 62141 intra-atom interactions --------------- step= 6500 at 3.25000 ps -------------------------------- | E(kin)+E(total)=879.237 E(kin)=603.547 temperature=299.083 | | Etotal =275.689 grad(E)=65.817 E(BOND)=204.727 E(ANGL)=355.018 | | E(DIHE)=0.000 E(IMPR)=93.508 E(VDW )=-291.599 E(ELEC)=-140.874 | | E(CDIH)=1.257 E(NOE )=34.593 E(PLAN)=19.059 | ------------------------------------------------------------------------------- NBONDS: found 62068 intra-atom interactions NBONDS: found 62064 intra-atom interactions NBONDS: found 62007 intra-atom interactions NBONDS: found 62012 intra-atom interactions NBONDS: found 61945 intra-atom interactions NBONDS: found 61821 intra-atom interactions NBONDS: found 61734 intra-atom interactions NBONDS: found 61717 intra-atom interactions --------------- step= 6750 at 3.37500 ps -------------------------------- | E(kin)+E(total)=882.354 E(kin)=597.459 temperature=296.066 | | Etotal =284.895 grad(E)=65.610 E(BOND)=222.374 E(ANGL)=338.318 | | E(DIHE)=0.000 E(IMPR)=92.367 E(VDW )=-293.192 E(ELEC)=-123.660 | | E(CDIH)=0.739 E(NOE )=30.798 E(PLAN)=17.152 | ------------------------------------------------------------------------------- NBONDS: found 61765 intra-atom interactions NBONDS: found 61871 intra-atom interactions NBONDS: found 61960 intra-atom interactions NBONDS: found 62027 intra-atom interactions NBONDS: found 62043 intra-atom interactions NBONDS: found 62058 intra-atom interactions NBONDS: found 62074 intra-atom interactions --------------- step= 7000 at 3.50000 ps -------------------------------- | E(kin)+E(total)=869.983 E(kin)=608.270 temperature=301.423 | | Etotal =261.713 grad(E)=64.992 E(BOND)=197.504 E(ANGL)=339.066 | | E(DIHE)=0.000 E(IMPR)=90.974 E(VDW )=-291.043 E(ELEC)=-139.815 | | E(CDIH)=3.290 E(NOE )=42.503 E(PLAN)=19.234 | ------------------------------------------------------------------------------- NBONDS: found 62037 intra-atom interactions NBONDS: found 62036 intra-atom interactions NBONDS: found 62036 intra-atom interactions NBONDS: found 62000 intra-atom interactions NBONDS: found 61998 intra-atom interactions NBONDS: found 61967 intra-atom interactions NBONDS: found 61843 intra-atom interactions --------------- step= 7250 at 3.62500 ps -------------------------------- | E(kin)+E(total)=881.579 E(kin)=578.650 temperature=286.745 | | Etotal =302.929 grad(E)=69.946 E(BOND)=223.284 E(ANGL)=356.045 | | E(DIHE)=0.000 E(IMPR)=89.611 E(VDW )=-280.853 E(ELEC)=-149.436 | | E(CDIH)=1.227 E(NOE )=47.199 E(PLAN)=15.851 | ------------------------------------------------------------------------------- NBONDS: found 61802 intra-atom interactions NBONDS: found 61806 intra-atom interactions NBONDS: found 61781 intra-atom interactions NBONDS: found 61757 intra-atom interactions NBONDS: found 61816 intra-atom interactions NBONDS: found 61890 intra-atom interactions NBONDS: found 61993 intra-atom interactions --------------- step= 7500 at 3.75000 ps -------------------------------- | E(kin)+E(total)=883.122 E(kin)=601.004 temperature=297.823 | | Etotal =282.118 grad(E)=66.272 E(BOND)=217.108 E(ANGL)=358.160 | | E(DIHE)=0.000 E(IMPR)=84.938 E(VDW )=-285.759 E(ELEC)=-147.333 | | E(CDIH)=0.949 E(NOE )=36.803 E(PLAN)=17.252 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=876.398 E(kin)=605.463 temperature=300.032 | | Etotal =270.935 grad(E)=65.808 E(BOND)=211.929 E(ANGL)=343.195 | | E(DIHE)=0.000 E(IMPR)=87.729 E(VDW )=-289.878 E(ELEC)=-140.036 | | E(CDIH)=1.165 E(NOE )=40.876 E(PLAN)=15.955 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.985 E(kin)=12.500 temperature=6.194 | | Etotal =15.627 grad(E)=1.401 E(BOND)=9.943 E(ANGL)=10.594 | | E(DIHE)=0.000 E(IMPR)=6.299 E(VDW )=5.788 E(ELEC)=7.911 | | E(CDIH)=0.996 E(NOE )=5.708 E(PLAN)=1.927 | ------------------------------------------------------------------------------- --------------- averages for last 7500 steps ----------------------------- | E(kin)+E(total)=882.510 E(kin)=604.792 temperature=299.700 | | Etotal =277.718 grad(E)=65.385 E(BOND)=210.996 E(ANGL)=344.154 | | E(DIHE)=0.000 E(IMPR)=87.676 E(VDW )=-290.677 E(ELEC)=-134.040 | | E(CDIH)=1.268 E(NOE )=42.502 E(PLAN)=15.839 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 7500 steps ----------------------- | E(kin)+E(total)=24.623 E(kin)=16.269 temperature=8.062 | | Etotal =21.524 grad(E)=1.730 E(BOND)=10.807 E(ANGL)=13.301 | | E(DIHE)=0.000 E(IMPR)=6.373 E(VDW )=5.465 E(ELEC)=8.240 | | E(CDIH)=1.049 E(NOE )=6.221 E(PLAN)=2.130 | ------------------------------------------------------------------------------- NBONDS: found 62097 intra-atom interactions NBONDS: found 62177 intra-atom interactions NBONDS: found 62308 intra-atom interactions NBONDS: found 62406 intra-atom interactions NBONDS: found 62518 intra-atom interactions NBONDS: found 62540 intra-atom interactions NBONDS: found 62590 intra-atom interactions NBONDS: found 62557 intra-atom interactions NBONDS: found 62520 intra-atom interactions NBONDS: found 62486 intra-atom interactions --------------- step= 7750 at 3.87500 ps -------------------------------- | E(kin)+E(total)=875.254 E(kin)=620.058 temperature=307.265 | | Etotal =255.197 grad(E)=65.577 E(BOND)=208.132 E(ANGL)=326.302 | | E(DIHE)=0.000 E(IMPR)=92.574 E(VDW )=-287.718 E(ELEC)=-144.858 | | E(CDIH)=0.051 E(NOE )=45.052 E(PLAN)=15.661 | ------------------------------------------------------------------------------- NBONDS: found 62432 intra-atom interactions NBONDS: found 62449 intra-atom interactions NBONDS: found 62449 intra-atom interactions NBONDS: found 62485 intra-atom interactions NBONDS: found 62545 intra-atom interactions NBONDS: found 62540 intra-atom interactions NBONDS: found 62502 intra-atom interactions NBONDS: found 62514 intra-atom interactions NBONDS: found 62576 intra-atom interactions NBONDS: found 62582 intra-atom interactions NBONDS: found 62630 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H6 " only 1.41 A apart NBONDS: found 62605 intra-atom interactions NBONDS: found 62667 intra-atom interactions --------------- step= 8000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=887.852 E(kin)=599.900 temperature=297.276 | | Etotal =287.952 grad(E)=66.467 E(BOND)=223.291 E(ANGL)=329.732 | | E(DIHE)=0.000 E(IMPR)=99.429 E(VDW )=-289.281 E(ELEC)=-130.100 | | E(CDIH)=0.598 E(NOE )=38.188 E(PLAN)=16.096 | ------------------------------------------------------------------------------- NBONDS: found 62711 intra-atom interactions NBONDS: found 62672 intra-atom interactions NBONDS: found 62712 intra-atom interactions NBONDS: found 62822 intra-atom interactions NBONDS: found 62819 intra-atom interactions NBONDS: found 62821 intra-atom interactions NBONDS: found 62808 intra-atom interactions --------------- step= 8250 at 4.12500 ps -------------------------------- | E(kin)+E(total)=884.283 E(kin)=611.341 temperature=302.945 | | Etotal =272.942 grad(E)=66.751 E(BOND)=212.070 E(ANGL)=332.665 | | E(DIHE)=0.000 E(IMPR)=99.606 E(VDW )=-294.596 E(ELEC)=-145.171 | | E(CDIH)=0.372 E(NOE )=51.427 E(PLAN)=16.570 | ------------------------------------------------------------------------------- NBONDS: found 62720 intra-atom interactions NBONDS: found 62728 intra-atom interactions NBONDS: found 62693 intra-atom interactions NBONDS: found 62636 intra-atom interactions NBONDS: found 62533 intra-atom interactions NBONDS: found 62445 intra-atom interactions NBONDS: found 62371 intra-atom interactions --------------- step= 8500 at 4.25000 ps -------------------------------- | E(kin)+E(total)=877.408 E(kin)=596.718 temperature=295.699 | | Etotal =280.689 grad(E)=68.371 E(BOND)=218.617 E(ANGL)=352.651 | | E(DIHE)=0.000 E(IMPR)=86.384 E(VDW )=-285.936 E(ELEC)=-146.286 | | E(CDIH)=0.044 E(NOE )=39.382 E(PLAN)=15.835 | ------------------------------------------------------------------------------- NBONDS: found 62320 intra-atom interactions NBONDS: found 62216 intra-atom interactions NBONDS: found 62199 intra-atom interactions NBONDS: found 62225 intra-atom interactions NBONDS: found 62201 intra-atom interactions NBONDS: found 62200 intra-atom interactions NBONDS: found 62180 intra-atom interactions NBONDS: found 62142 intra-atom interactions --------------- step= 8750 at 4.37500 ps -------------------------------- | E(kin)+E(total)=877.213 E(kin)=604.725 temperature=299.667 | | Etotal =272.488 grad(E)=68.781 E(BOND)=218.629 E(ANGL)=344.464 | | E(DIHE)=0.000 E(IMPR)=85.114 E(VDW )=-284.802 E(ELEC)=-149.542 | | E(CDIH)=0.619 E(NOE )=43.654 E(PLAN)=14.352 | ------------------------------------------------------------------------------- NBONDS: found 62106 intra-atom interactions NBONDS: found 62012 intra-atom interactions NBONDS: found 61956 intra-atom interactions NBONDS: found 61911 intra-atom interactions NBONDS: found 61899 intra-atom interactions NBONDS: found 61905 intra-atom interactions --------------- step= 9000 at 4.50000 ps -------------------------------- | E(kin)+E(total)=892.936 E(kin)=596.884 temperature=295.781 | | Etotal =296.052 grad(E)=69.021 E(BOND)=226.772 E(ANGL)=333.148 | | E(DIHE)=0.000 E(IMPR)=99.155 E(VDW )=-286.205 E(ELEC)=-126.280 | | E(CDIH)=0.843 E(NOE )=36.886 E(PLAN)=11.733 | ------------------------------------------------------------------------------- NBONDS: found 61872 intra-atom interactions NBONDS: found 61755 intra-atom interactions NBONDS: found 61755 intra-atom interactions NBONDS: found 61839 intra-atom interactions NBONDS: found 61829 intra-atom interactions NBONDS: found 61838 intra-atom interactions --------------- step= 9250 at 4.62500 ps -------------------------------- | E(kin)+E(total)=864.488 E(kin)=601.595 temperature=298.115 | | Etotal =262.894 grad(E)=65.088 E(BOND)=216.820 E(ANGL)=335.783 | | E(DIHE)=0.000 E(IMPR)=83.661 E(VDW )=-285.773 E(ELEC)=-140.847 | | E(CDIH)=0.244 E(NOE )=34.587 E(PLAN)=18.418 | ------------------------------------------------------------------------------- NBONDS: found 61802 intra-atom interactions NBONDS: found 61795 intra-atom interactions NBONDS: found 61825 intra-atom interactions NBONDS: found 61785 intra-atom interactions NBONDS: found 61753 intra-atom interactions NBONDS: found 61761 intra-atom interactions NBONDS: found 61708 intra-atom interactions NBONDS: found 61682 intra-atom interactions --------------- step= 9500 at 4.75000 ps -------------------------------- | E(kin)+E(total)=877.717 E(kin)=596.991 temperature=295.834 | | Etotal =280.726 grad(E)=68.214 E(BOND)=233.350 E(ANGL)=329.617 | | E(DIHE)=0.000 E(IMPR)=87.324 E(VDW )=-283.493 E(ELEC)=-142.125 | | E(CDIH)=2.369 E(NOE )=37.016 E(PLAN)=16.668 | ------------------------------------------------------------------------------- NBONDS: found 61595 intra-atom interactions NBONDS: found 61499 intra-atom interactions NBONDS: found 61387 intra-atom interactions NBONDS: found 61320 intra-atom interactions NBONDS: found 61262 intra-atom interactions NBONDS: found 61285 intra-atom interactions NBONDS: found 61258 intra-atom interactions NBONDS: found 61271 intra-atom interactions --------------- step= 9750 at 4.87500 ps -------------------------------- | E(kin)+E(total)=875.195 E(kin)=620.698 temperature=307.582 | | Etotal =254.497 grad(E)=65.764 E(BOND)=203.404 E(ANGL)=330.015 | | E(DIHE)=0.000 E(IMPR)=92.412 E(VDW )=-283.678 E(ELEC)=-143.528 | | E(CDIH)=1.385 E(NOE )=38.136 E(PLAN)=16.350 | ------------------------------------------------------------------------------- NBONDS: found 61308 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.46 A apart NBONDS: found 61328 intra-atom interactions NBONDS: found 61328 intra-atom interactions NBONDS: found 61332 intra-atom interactions NBONDS: found 61291 intra-atom interactions NBONDS: found 61205 intra-atom interactions NBONDS: found 61079 intra-atom interactions NBONDS: found 60996 intra-atom interactions --------------- step= 10000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=872.831 E(kin)=587.208 temperature=290.986 | | Etotal =285.623 grad(E)=66.634 E(BOND)=230.450 E(ANGL)=334.947 | | E(DIHE)=0.000 E(IMPR)=98.065 E(VDW )=-285.220 E(ELEC)=-140.221 | | E(CDIH)=0.273 E(NOE )=33.401 E(PLAN)=13.928 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=881.324 E(kin)=605.513 temperature=300.057 | | Etotal =275.811 grad(E)=67.314 E(BOND)=215.956 E(ANGL)=337.802 | | E(DIHE)=0.000 E(IMPR)=91.942 E(VDW )=-286.812 E(ELEC)=-140.082 | | E(CDIH)=1.122 E(NOE )=39.967 E(PLAN)=15.916 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.072 E(kin)=12.458 temperature=6.173 | | Etotal =14.996 grad(E)=1.486 E(BOND)=9.230 E(ANGL)=11.188 | | E(DIHE)=0.000 E(IMPR)=6.471 E(VDW )=4.632 E(ELEC)=6.949 | | E(CDIH)=1.028 E(NOE )=5.378 E(PLAN)=1.751 | ------------------------------------------------------------------------------- --------------- averages for last 10000 steps ----------------------------- | E(kin)+E(total)=882.213 E(kin)=604.972 temperature=299.789 | | Etotal =277.241 grad(E)=65.868 E(BOND)=212.236 E(ANGL)=342.566 | | E(DIHE)=0.000 E(IMPR)=88.742 E(VDW )=-289.710 E(ELEC)=-135.551 | | E(CDIH)=1.232 E(NOE )=41.868 E(PLAN)=15.858 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10000 steps ----------------------- | E(kin)+E(total)=21.808 E(kin)=15.408 temperature=7.635 | | Etotal =20.109 grad(E)=1.869 E(BOND)=10.654 E(ANGL)=13.097 | | E(DIHE)=0.000 E(IMPR)=6.659 E(VDW )=5.528 E(ELEC)=8.357 | | E(CDIH)=1.046 E(NOE )=6.121 E(PLAN)=2.042 | ------------------------------------------------------------------------------- NBONDS: found 60992 intra-atom interactions NBONDS: found 61012 intra-atom interactions NBONDS: found 61012 intra-atom interactions NBONDS: found 61014 intra-atom interactions NBONDS: found 60966 intra-atom interactions NBONDS: found 60951 intra-atom interactions --------------- step= 10250 at 5.12500 ps -------------------------------- | E(kin)+E(total)=880.205 E(kin)=591.433 temperature=293.080 | | Etotal =288.772 grad(E)=66.011 E(BOND)=216.705 E(ANGL)=351.418 | | E(DIHE)=0.000 E(IMPR)=90.671 E(VDW )=-283.753 E(ELEC)=-149.303 | | E(CDIH)=0.578 E(NOE )=47.690 E(PLAN)=14.765 | ------------------------------------------------------------------------------- NBONDS: found 61034 intra-atom interactions NBONDS: found 60994 intra-atom interactions NBONDS: found 60995 intra-atom interactions NBONDS: found 61000 intra-atom interactions NBONDS: found 61015 intra-atom interactions NBONDS: found 61028 intra-atom interactions NBONDS: found 61011 intra-atom interactions --------------- step= 10500 at 5.25000 ps -------------------------------- | E(kin)+E(total)=893.217 E(kin)=591.909 temperature=293.316 | | Etotal =301.309 grad(E)=66.493 E(BOND)=230.601 E(ANGL)=353.496 | | E(DIHE)=0.000 E(IMPR)=89.930 E(VDW )=-284.179 E(ELEC)=-149.515 | | E(CDIH)=0.000 E(NOE )=46.376 E(PLAN)=14.600 | ------------------------------------------------------------------------------- NBONDS: found 61033 intra-atom interactions NBONDS: found 61125 intra-atom interactions NBONDS: found 61107 intra-atom interactions NBONDS: found 61118 intra-atom interactions NBONDS: found 61069 intra-atom interactions NBONDS: found 61094 intra-atom interactions --------------- step= 10750 at 5.37500 ps -------------------------------- | E(kin)+E(total)=880.420 E(kin)=572.978 temperature=283.935 | | Etotal =307.441 grad(E)=67.765 E(BOND)=211.345 E(ANGL)=371.559 | | E(DIHE)=0.000 E(IMPR)=93.137 E(VDW )=-281.243 E(ELEC)=-145.702 | | E(CDIH)=0.221 E(NOE )=42.279 E(PLAN)=15.844 | ------------------------------------------------------------------------------- NBONDS: found 61032 intra-atom interactions NBONDS: found 60930 intra-atom interactions NBONDS: found 60906 intra-atom interactions NBONDS: found 60905 intra-atom interactions NBONDS: found 61041 intra-atom interactions NBONDS: found 61049 intra-atom interactions NBONDS: found 61088 intra-atom interactions --------------- step= 11000 at 5.50000 ps -------------------------------- | E(kin)+E(total)=889.320 E(kin)=608.512 temperature=301.543 | | Etotal =280.808 grad(E)=67.191 E(BOND)=219.212 E(ANGL)=346.380 | | E(DIHE)=0.000 E(IMPR)=85.110 E(VDW )=-284.893 E(ELEC)=-150.003 | | E(CDIH)=0.183 E(NOE )=49.970 E(PLAN)=14.849 | ------------------------------------------------------------------------------- NBONDS: found 61108 intra-atom interactions NBONDS: found 61116 intra-atom interactions NBONDS: found 61152 intra-atom interactions NBONDS: found 61174 intra-atom interactions NBONDS: found 61235 intra-atom interactions NBONDS: found 61228 intra-atom interactions NBONDS: found 61235 intra-atom interactions --------------- step= 11250 at 5.62500 ps -------------------------------- | E(kin)+E(total)=884.024 E(kin)=607.044 temperature=300.816 | | Etotal =276.980 grad(E)=66.272 E(BOND)=213.793 E(ANGL)=334.203 | | E(DIHE)=0.000 E(IMPR)=88.232 E(VDW )=-289.683 E(ELEC)=-127.214 | | E(CDIH)=1.625 E(NOE )=43.139 E(PLAN)=12.884 | ------------------------------------------------------------------------------- NBONDS: found 61198 intra-atom interactions NBONDS: found 61179 intra-atom interactions NBONDS: found 61192 intra-atom interactions NBONDS: found 61220 intra-atom interactions NBONDS: found 61278 intra-atom interactions NBONDS: found 61338 intra-atom interactions NBONDS: found 61351 intra-atom interactions --------------- step= 11500 at 5.75000 ps -------------------------------- | E(kin)+E(total)=884.637 E(kin)=601.036 temperature=297.839 | | Etotal =283.601 grad(E)=66.620 E(BOND)=206.333 E(ANGL)=351.975 | | E(DIHE)=0.000 E(IMPR)=86.118 E(VDW )=-284.743 E(ELEC)=-135.275 | | E(CDIH)=0.527 E(NOE )=42.958 E(PLAN)=15.707 | ------------------------------------------------------------------------------- NBONDS: found 61464 intra-atom interactions NBONDS: found 61512 intra-atom interactions NBONDS: found 61517 intra-atom interactions NBONDS: found 61562 intra-atom interactions NBONDS: found 61665 intra-atom interactions NBONDS: found 61672 intra-atom interactions --------------- step= 11750 at 5.87500 ps -------------------------------- | E(kin)+E(total)=890.149 E(kin)=619.255 temperature=306.867 | | Etotal =270.895 grad(E)=65.809 E(BOND)=207.906 E(ANGL)=357.553 | | E(DIHE)=0.000 E(IMPR)=78.288 E(VDW )=-282.250 E(ELEC)=-150.328 | | E(CDIH)=2.168 E(NOE )=36.527 E(PLAN)=21.032 | ------------------------------------------------------------------------------- NBONDS: found 61656 intra-atom interactions NBONDS: found 61592 intra-atom interactions NBONDS: found 61546 intra-atom interactions NBONDS: found 61423 intra-atom interactions NBONDS: found 61340 intra-atom interactions NBONDS: found 61309 intra-atom interactions NBONDS: found 61246 intra-atom interactions --------------- step= 12000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=880.160 E(kin)=599.839 temperature=297.246 | | Etotal =280.321 grad(E)=67.551 E(BOND)=223.829 E(ANGL)=351.142 | | E(DIHE)=0.000 E(IMPR)=86.729 E(VDW )=-289.232 E(ELEC)=-141.327 | | E(CDIH)=0.422 E(NOE )=34.423 E(PLAN)=14.336 | ------------------------------------------------------------------------------- NBONDS: found 61265 intra-atom interactions NBONDS: found 61318 intra-atom interactions NBONDS: found 61276 intra-atom interactions NBONDS: found 61270 intra-atom interactions NBONDS: found 61352 intra-atom interactions NBONDS: found 61334 intra-atom interactions NBONDS: found 61358 intra-atom interactions NBONDS: found 61348 intra-atom interactions NBONDS: found 61340 intra-atom interactions --------------- step= 12250 at 6.12500 ps -------------------------------- | E(kin)+E(total)=873.717 E(kin)=590.586 temperature=292.660 | | Etotal =283.131 grad(E)=67.969 E(BOND)=212.428 E(ANGL)=369.526 | | E(DIHE)=0.000 E(IMPR)=83.936 E(VDW )=-300.420 E(ELEC)=-135.749 | | E(CDIH)=1.868 E(NOE )=36.694 E(PLAN)=14.848 | ------------------------------------------------------------------------------- NBONDS: found 61392 intra-atom interactions NBONDS: found 61468 intra-atom interactions NBONDS: found 61477 intra-atom interactions NBONDS: found 61474 intra-atom interactions NBONDS: found 61535 intra-atom interactions NBONDS: found 61555 intra-atom interactions NBONDS: found 61657 intra-atom interactions NBONDS: found 61740 intra-atom interactions NBONDS: found 61807 intra-atom interactions --------------- step= 12500 at 6.25000 ps -------------------------------- | E(kin)+E(total)=889.102 E(kin)=590.592 temperature=292.663 | | Etotal =298.510 grad(E)=67.897 E(BOND)=240.585 E(ANGL)=352.068 | | E(DIHE)=0.000 E(IMPR)=89.967 E(VDW )=-291.343 E(ELEC)=-143.762 | | E(CDIH)=1.239 E(NOE )=32.220 E(PLAN)=17.534 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=884.201 E(kin)=605.426 temperature=300.014 | | Etotal =278.775 grad(E)=66.771 E(BOND)=219.033 E(ANGL)=342.901 | | E(DIHE)=0.000 E(IMPR)=88.116 E(VDW )=-286.544 E(ELEC)=-142.496 | | E(CDIH)=1.076 E(NOE )=40.680 E(PLAN)=16.010 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.042 E(kin)=12.628 temperature=6.258 | | Etotal =14.511 grad(E)=1.350 E(BOND)=10.229 E(ANGL)=11.416 | | E(DIHE)=0.000 E(IMPR)=6.052 E(VDW )=5.552 E(ELEC)=5.809 | | E(CDIH)=0.906 E(NOE )=6.060 E(PLAN)=2.288 | ------------------------------------------------------------------------------- --------------- averages for last 12500 steps ----------------------------- | E(kin)+E(total)=882.611 E(kin)=605.063 temperature=299.834 | | Etotal =277.548 grad(E)=66.048 E(BOND)=213.595 E(ANGL)=342.633 | | E(DIHE)=0.000 E(IMPR)=88.617 E(VDW )=-289.077 E(ELEC)=-136.940 | | E(CDIH)=1.201 E(NOE )=41.630 E(PLAN)=15.889 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 12500 steps ----------------------- | E(kin)+E(total)=19.850 E(kin)=14.895 temperature=7.381 | | Etotal =19.130 grad(E)=1.814 E(BOND)=10.914 E(ANGL)=12.780 | | E(DIHE)=0.000 E(IMPR)=6.547 E(VDW )=5.676 E(ELEC)=8.387 | | E(CDIH)=1.021 E(NOE )=6.127 E(PLAN)=2.094 | ------------------------------------------------------------------------------- NBONDS: found 61908 intra-atom interactions NBONDS: found 61971 intra-atom interactions NBONDS: found 62111 intra-atom interactions NBONDS: found 62216 intra-atom interactions NBONDS: found 62183 intra-atom interactions NBONDS: found 62237 intra-atom interactions NBONDS: found 62260 intra-atom interactions --------------- step= 12750 at 6.37500 ps -------------------------------- | E(kin)+E(total)=880.014 E(kin)=599.592 temperature=297.123 | | Etotal =280.423 grad(E)=68.116 E(BOND)=234.820 E(ANGL)=346.835 | | E(DIHE)=0.000 E(IMPR)=89.053 E(VDW )=-292.455 E(ELEC)=-150.028 | | E(CDIH)=0.335 E(NOE )=37.833 E(PLAN)=14.030 | ------------------------------------------------------------------------------- NBONDS: found 62226 intra-atom interactions NBONDS: found 62287 intra-atom interactions NBONDS: found 62290 intra-atom interactions NBONDS: found 62341 intra-atom interactions NBONDS: found 62339 intra-atom interactions NBONDS: found 62376 intra-atom interactions %atoms "A -10 -CYT -O5' " and "A -10 -CYT -H6 " only 1.49 A apart NBONDS: found 62340 intra-atom interactions NBONDS: found 62282 intra-atom interactions NBONDS: found 62232 intra-atom interactions --------------- step= 13000 at 6.50000 ps -------------------------------- | E(kin)+E(total)=884.338 E(kin)=604.939 temperature=299.773 | | Etotal =279.399 grad(E)=67.075 E(BOND)=214.225 E(ANGL)=354.796 | | E(DIHE)=0.000 E(IMPR)=98.172 E(VDW )=-293.691 E(ELEC)=-142.284 | | E(CDIH)=0.300 E(NOE )=30.282 E(PLAN)=17.599 | ------------------------------------------------------------------------------- NBONDS: found 62214 intra-atom interactions NBONDS: found 62204 intra-atom interactions NBONDS: found 62193 intra-atom interactions NBONDS: found 62134 intra-atom interactions NBONDS: found 62064 intra-atom interactions NBONDS: found 61985 intra-atom interactions NBONDS: found 61918 intra-atom interactions NBONDS: found 61926 intra-atom interactions --------------- step= 13250 at 6.62500 ps -------------------------------- | E(kin)+E(total)=895.478 E(kin)=578.092 temperature=286.469 | | Etotal =317.386 grad(E)=68.440 E(BOND)=240.782 E(ANGL)=358.966 | | E(DIHE)=0.000 E(IMPR)=98.310 E(VDW )=-290.118 E(ELEC)=-145.902 | | E(CDIH)=1.353 E(NOE )=36.632 E(PLAN)=17.364 | ------------------------------------------------------------------------------- NBONDS: found 61809 intra-atom interactions NBONDS: found 61800 intra-atom interactions NBONDS: found 61848 intra-atom interactions NBONDS: found 61863 intra-atom interactions NBONDS: found 61882 intra-atom interactions NBONDS: found 61942 intra-atom interactions NBONDS: found 61955 intra-atom interactions NBONDS: found 61976 intra-atom interactions --------------- step= 13500 at 6.75000 ps -------------------------------- | E(kin)+E(total)=862.817 E(kin)=606.087 temperature=300.342 | | Etotal =256.730 grad(E)=64.925 E(BOND)=207.991 E(ANGL)=347.587 | | E(DIHE)=0.000 E(IMPR)=80.640 E(VDW )=-295.622 E(ELEC)=-146.255 | | E(CDIH)=2.152 E(NOE )=46.726 E(PLAN)=13.511 | ------------------------------------------------------------------------------- NBONDS: found 62042 intra-atom interactions NBONDS: found 62062 intra-atom interactions NBONDS: found 62084 intra-atom interactions NBONDS: found 62051 intra-atom interactions NBONDS: found 61983 intra-atom interactions NBONDS: found 61917 intra-atom interactions NBONDS: found 61878 intra-atom interactions NBONDS: found 61787 intra-atom interactions --------------- step= 13750 at 6.87500 ps -------------------------------- | E(kin)+E(total)=877.309 E(kin)=603.972 temperature=299.294 | | Etotal =273.337 grad(E)=66.414 E(BOND)=209.489 E(ANGL)=356.283 | | E(DIHE)=0.000 E(IMPR)=79.097 E(VDW )=-282.208 E(ELEC)=-141.504 | | E(CDIH)=1.126 E(NOE )=35.938 E(PLAN)=15.116 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -N3 " and "A -11 -ADE -H61 " only 1.50 A apart NBONDS: found 61726 intra-atom interactions NBONDS: found 61679 intra-atom interactions NBONDS: found 61562 intra-atom interactions NBONDS: found 61516 intra-atom interactions NBONDS: found 61378 intra-atom interactions NBONDS: found 61337 intra-atom interactions NBONDS: found 61335 intra-atom interactions NBONDS: found 61387 intra-atom interactions --------------- step= 14000 at 7.00000 ps -------------------------------- | E(kin)+E(total)=882.926 E(kin)=613.693 temperature=304.111 | | Etotal =269.233 grad(E)=66.303 E(BOND)=215.263 E(ANGL)=340.761 | | E(DIHE)=0.000 E(IMPR)=85.791 E(VDW )=-287.864 E(ELEC)=-137.352 | | E(CDIH)=0.364 E(NOE )=35.729 E(PLAN)=16.542 | ------------------------------------------------------------------------------- NBONDS: found 61354 intra-atom interactions NBONDS: found 61311 intra-atom interactions NBONDS: found 61284 intra-atom interactions NBONDS: found 61239 intra-atom interactions NBONDS: found 61295 intra-atom interactions NBONDS: found 61331 intra-atom interactions NBONDS: found 61388 intra-atom interactions NBONDS: found 61375 intra-atom interactions --------------- step= 14250 at 7.12500 ps -------------------------------- | E(kin)+E(total)=883.491 E(kin)=616.078 temperature=305.293 | | Etotal =267.412 grad(E)=64.253 E(BOND)=225.599 E(ANGL)=330.803 | | E(DIHE)=0.000 E(IMPR)=73.554 E(VDW )=-287.111 E(ELEC)=-138.199 | | E(CDIH)=0.286 E(NOE )=46.956 E(PLAN)=15.525 | ------------------------------------------------------------------------------- NBONDS: found 61405 intra-atom interactions NBONDS: found 61343 intra-atom interactions NBONDS: found 61326 intra-atom interactions NBONDS: found 61290 intra-atom interactions NBONDS: found 61278 intra-atom interactions NBONDS: found 61329 intra-atom interactions --------------- step= 14500 at 7.25000 ps -------------------------------- | E(kin)+E(total)=887.696 E(kin)=612.125 temperature=303.334 | | Etotal =275.570 grad(E)=67.089 E(BOND)=222.310 E(ANGL)=339.704 | | E(DIHE)=0.000 E(IMPR)=90.103 E(VDW )=-285.587 E(ELEC)=-144.710 | | E(CDIH)=0.059 E(NOE )=39.275 E(PLAN)=14.419 | ------------------------------------------------------------------------------- NBONDS: found 61353 intra-atom interactions NBONDS: found 61345 intra-atom interactions NBONDS: found 61339 intra-atom interactions NBONDS: found 61318 intra-atom interactions NBONDS: found 61307 intra-atom interactions NBONDS: found 61309 intra-atom interactions NBONDS: found 61246 intra-atom interactions --------------- step= 14750 at 7.37500 ps -------------------------------- | E(kin)+E(total)=891.754 E(kin)=604.778 temperature=299.693 | | Etotal =286.976 grad(E)=67.890 E(BOND)=231.029 E(ANGL)=337.213 | | E(DIHE)=0.000 E(IMPR)=78.734 E(VDW )=-288.813 E(ELEC)=-137.371 | | E(CDIH)=2.613 E(NOE )=48.333 E(PLAN)=15.238 | ------------------------------------------------------------------------------- NBONDS: found 61217 intra-atom interactions NBONDS: found 61202 intra-atom interactions NBONDS: found 61216 intra-atom interactions NBONDS: found 61142 intra-atom interactions NBONDS: found 61150 intra-atom interactions NBONDS: found 61187 intra-atom interactions NBONDS: found 61140 intra-atom interactions NBONDS: found 61031 intra-atom interactions --------------- step= 15000 at 7.50000 ps -------------------------------- | E(kin)+E(total)=874.358 E(kin)=614.559 temperature=304.540 | | Etotal =259.799 grad(E)=66.882 E(BOND)=211.182 E(ANGL)=334.263 | | E(DIHE)=0.000 E(IMPR)=84.428 E(VDW )=-287.476 E(ELEC)=-142.118 | | E(CDIH)=2.248 E(NOE )=45.627 E(PLAN)=11.645 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=884.249 E(kin)=605.559 temperature=300.080 | | Etotal =278.689 grad(E)=66.609 E(BOND)=223.455 E(ANGL)=345.306 | | E(DIHE)=0.000 E(IMPR)=86.300 E(VDW )=-289.382 E(ELEC)=-143.242 | | E(CDIH)=1.409 E(NOE )=39.417 E(PLAN)=15.426 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.505 E(kin)=12.600 temperature=6.244 | | Etotal =16.020 grad(E)=1.299 E(BOND)=10.234 E(ANGL)=10.504 | | E(DIHE)=0.000 E(IMPR)=6.476 E(VDW )=4.735 E(ELEC)=4.448 | | E(CDIH)=1.093 E(NOE )=5.629 E(PLAN)=1.688 | ------------------------------------------------------------------------------- --------------- averages for last 15000 steps ----------------------------- | E(kin)+E(total)=882.884 E(kin)=605.146 temperature=299.875 | | Etotal =277.738 grad(E)=66.142 E(BOND)=215.238 E(ANGL)=343.078 | | E(DIHE)=0.000 E(IMPR)=88.231 E(VDW )=-289.128 E(ELEC)=-137.990 | | E(CDIH)=1.235 E(NOE )=41.262 E(PLAN)=15.812 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 15000 steps ----------------------- | E(kin)+E(total)=18.631 E(kin)=14.539 temperature=7.205 | | Etotal =18.653 grad(E)=1.751 E(BOND)=11.412 E(ANGL)=12.469 | | E(DIHE)=0.000 E(IMPR)=6.592 E(VDW )=5.531 E(ELEC)=8.211 | | E(CDIH)=1.036 E(NOE )=6.103 E(PLAN)=2.039 | ------------------------------------------------------------------------------- NBONDS: found 60961 intra-atom interactions NBONDS: found 60863 intra-atom interactions NBONDS: found 60882 intra-atom interactions NBONDS: found 60916 intra-atom interactions NBONDS: found 60975 intra-atom interactions NBONDS: found 61026 intra-atom interactions --------------- step= 15250 at 7.62500 ps -------------------------------- | E(kin)+E(total)=893.961 E(kin)=625.733 temperature=310.077 | | Etotal =268.228 grad(E)=65.863 E(BOND)=221.420 E(ANGL)=325.378 | | E(DIHE)=0.000 E(IMPR)=82.801 E(VDW )=-280.773 E(ELEC)=-143.020 | | E(CDIH)=0.730 E(NOE )=44.416 E(PLAN)=17.275 | ------------------------------------------------------------------------------- NBONDS: found 61036 intra-atom interactions NBONDS: found 61093 intra-atom interactions NBONDS: found 61180 intra-atom interactions NBONDS: found 61143 intra-atom interactions NBONDS: found 61182 intra-atom interactions NBONDS: found 61207 intra-atom interactions NBONDS: found 61181 intra-atom interactions NBONDS: found 61172 intra-atom interactions NBONDS: found 61159 intra-atom interactions --------------- step= 15500 at 7.75000 ps -------------------------------- | E(kin)+E(total)=885.192 E(kin)=599.688 temperature=297.171 | | Etotal =285.504 grad(E)=68.163 E(BOND)=226.250 E(ANGL)=326.115 | | E(DIHE)=0.000 E(IMPR)=92.067 E(VDW )=-287.140 E(ELEC)=-140.759 | | E(CDIH)=0.452 E(NOE )=51.907 E(PLAN)=16.612 | ------------------------------------------------------------------------------- NBONDS: found 61161 intra-atom interactions NBONDS: found 61184 intra-atom interactions NBONDS: found 61268 intra-atom interactions NBONDS: found 61315 intra-atom interactions NBONDS: found 61388 intra-atom interactions NBONDS: found 61434 intra-atom interactions NBONDS: found 61438 intra-atom interactions NBONDS: found 61488 intra-atom interactions --------------- step= 15750 at 7.87500 ps -------------------------------- | E(kin)+E(total)=888.561 E(kin)=590.951 temperature=292.841 | | Etotal =297.610 grad(E)=66.521 E(BOND)=237.710 E(ANGL)=346.606 | | E(DIHE)=0.000 E(IMPR)=84.250 E(VDW )=-292.672 E(ELEC)=-144.141 | | E(CDIH)=0.717 E(NOE )=50.407 E(PLAN)=14.734 | ------------------------------------------------------------------------------- NBONDS: found 61504 intra-atom interactions NBONDS: found 61455 intra-atom interactions NBONDS: found 61433 intra-atom interactions NBONDS: found 61348 intra-atom interactions NBONDS: found 61311 intra-atom interactions NBONDS: found 61253 intra-atom interactions NBONDS: found 61198 intra-atom interactions NBONDS: found 61191 intra-atom interactions --------------- step= 16000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=881.143 E(kin)=595.557 temperature=295.124 | | Etotal =285.586 grad(E)=67.497 E(BOND)=234.847 E(ANGL)=341.535 | | E(DIHE)=0.000 E(IMPR)=81.310 E(VDW )=-292.946 E(ELEC)=-141.829 | | E(CDIH)=0.065 E(NOE )=46.725 E(PLAN)=15.878 | ------------------------------------------------------------------------------- NBONDS: found 61256 intra-atom interactions NBONDS: found 61211 intra-atom interactions NBONDS: found 61190 intra-atom interactions NBONDS: found 61145 intra-atom interactions NBONDS: found 61173 intra-atom interactions NBONDS: found 61238 intra-atom interactions NBONDS: found 61257 intra-atom interactions --------------- step= 16250 at 8.12500 ps -------------------------------- | E(kin)+E(total)=881.028 E(kin)=605.164 temperature=299.884 | | Etotal =275.864 grad(E)=65.162 E(BOND)=228.087 E(ANGL)=341.210 | | E(DIHE)=0.000 E(IMPR)=85.015 E(VDW )=-288.515 E(ELEC)=-142.313 | | E(CDIH)=2.073 E(NOE )=34.511 E(PLAN)=15.795 | ------------------------------------------------------------------------------- NBONDS: found 61347 intra-atom interactions NBONDS: found 61392 intra-atom interactions NBONDS: found 61490 intra-atom interactions NBONDS: found 61561 intra-atom interactions NBONDS: found 61527 intra-atom interactions NBONDS: found 61649 intra-atom interactions NBONDS: found 61622 intra-atom interactions --------------- step= 16500 at 8.25000 ps -------------------------------- | E(kin)+E(total)=884.011 E(kin)=601.413 temperature=298.025 | | Etotal =282.598 grad(E)=66.288 E(BOND)=218.367 E(ANGL)=344.809 | | E(DIHE)=0.000 E(IMPR)=93.394 E(VDW )=-293.907 E(ELEC)=-141.766 | | E(CDIH)=0.924 E(NOE )=41.625 E(PLAN)=19.151 | ------------------------------------------------------------------------------- NBONDS: found 61570 intra-atom interactions NBONDS: found 61582 intra-atom interactions NBONDS: found 61622 intra-atom interactions NBONDS: found 61575 intra-atom interactions NBONDS: found 61635 intra-atom interactions NBONDS: found 61643 intra-atom interactions NBONDS: found 61689 intra-atom interactions NBONDS: found 61745 intra-atom interactions --------------- step= 16750 at 8.37500 ps -------------------------------- | E(kin)+E(total)=890.643 E(kin)=594.288 temperature=294.495 | | Etotal =296.355 grad(E)=65.196 E(BOND)=214.476 E(ANGL)=363.359 | | E(DIHE)=0.000 E(IMPR)=98.568 E(VDW )=-298.850 E(ELEC)=-142.414 | | E(CDIH)=0.027 E(NOE )=42.437 E(PLAN)=18.751 | ------------------------------------------------------------------------------- NBONDS: found 61825 intra-atom interactions NBONDS: found 61789 intra-atom interactions NBONDS: found 61794 intra-atom interactions NBONDS: found 61804 intra-atom interactions NBONDS: found 61784 intra-atom interactions NBONDS: found 61806 intra-atom interactions NBONDS: found 61838 intra-atom interactions --------------- step= 17000 at 8.50000 ps -------------------------------- | E(kin)+E(total)=888.065 E(kin)=588.316 temperature=291.535 | | Etotal =299.749 grad(E)=69.862 E(BOND)=235.545 E(ANGL)=343.493 | | E(DIHE)=0.000 E(IMPR)=93.563 E(VDW )=-283.520 E(ELEC)=-150.365 | | E(CDIH)=0.604 E(NOE )=42.138 E(PLAN)=18.291 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -N3 " and "A -11 -ADE -H61 " only 1.46 A apart NBONDS: found 61871 intra-atom interactions NBONDS: found 61916 intra-atom interactions NBONDS: found 61950 intra-atom interactions NBONDS: found 61977 intra-atom interactions NBONDS: found 62048 intra-atom interactions NBONDS: found 62084 intra-atom interactions NBONDS: found 62086 intra-atom interactions --------------- step= 17250 at 8.62500 ps -------------------------------- | E(kin)+E(total)=866.570 E(kin)=607.867 temperature=301.224 | | Etotal =258.703 grad(E)=66.552 E(BOND)=218.125 E(ANGL)=336.966 | | E(DIHE)=0.000 E(IMPR)=86.632 E(VDW )=-284.263 E(ELEC)=-149.643 | | E(CDIH)=0.482 E(NOE )=33.597 E(PLAN)=16.808 | ------------------------------------------------------------------------------- NBONDS: found 62009 intra-atom interactions NBONDS: found 62340 intra-atom interactions NBONDS: found 62447 intra-atom interactions --------------- step= 17500 at 8.75000 ps -------------------------------- | E(kin)+E(total)=901.706 E(kin)=596.968 temperature=295.823 | | Etotal =304.738 grad(E)=69.500 E(BOND)=235.189 E(ANGL)=345.625 | | E(DIHE)=0.000 E(IMPR)=100.228 E(VDW )=-287.272 E(ELEC)=-145.169 | | E(CDIH)=2.925 E(NOE )=39.539 E(PLAN)=13.672 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=883.961 E(kin)=605.376 temperature=299.989 | | Etotal =278.586 grad(E)=67.162 E(BOND)=223.402 E(ANGL)=343.082 | | E(DIHE)=0.000 E(IMPR)=87.549 E(VDW )=-288.587 E(ELEC)=-143.529 | | E(CDIH)=1.272 E(NOE )=39.811 E(PLAN)=15.586 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.139 E(kin)=12.135 temperature=6.013 | | Etotal =14.826 grad(E)=1.351 E(BOND)=9.417 E(ANGL)=11.323 | | E(DIHE)=0.000 E(IMPR)=6.073 E(VDW )=4.158 E(ELEC)=4.642 | | E(CDIH)=1.037 E(NOE )=5.923 E(PLAN)=1.920 | ------------------------------------------------------------------------------- --------------- averages for last 17500 steps ----------------------------- | E(kin)+E(total)=883.038 E(kin)=605.179 temperature=299.891 | | Etotal =277.859 grad(E)=66.287 E(BOND)=216.405 E(ANGL)=343.079 | | E(DIHE)=0.000 E(IMPR)=88.133 E(VDW )=-289.051 E(ELEC)=-138.781 | | E(CDIH)=1.241 E(NOE )=41.054 E(PLAN)=15.779 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 17500 steps ----------------------- | E(kin)+E(total)=17.596 E(kin)=14.220 temperature=7.047 | | Etotal =18.158 grad(E)=1.737 E(BOND)=11.509 E(ANGL)=12.312 | | E(DIHE)=0.000 E(IMPR)=6.525 E(VDW )=5.360 E(ELEC)=8.039 | | E(CDIH)=1.037 E(NOE )=6.099 E(PLAN)=2.024 | ------------------------------------------------------------------------------- NBONDS: found 62543 intra-atom interactions NBONDS: found 62603 intra-atom interactions NBONDS: found 62607 intra-atom interactions NBONDS: found 62549 intra-atom interactions NBONDS: found 62461 intra-atom interactions %atoms "A -10 -CYT -N3 " and "A -11 -ADE -H61 " only 1.47 A apart NBONDS: found 62398 intra-atom interactions NBONDS: found 62312 intra-atom interactions --------------- step= 17750 at 8.87500 ps -------------------------------- | E(kin)+E(total)=878.121 E(kin)=599.684 temperature=297.169 | | Etotal =278.436 grad(E)=66.778 E(BOND)=229.283 E(ANGL)=335.241 | | E(DIHE)=0.000 E(IMPR)=85.848 E(VDW )=-286.875 E(ELEC)=-143.351 | | E(CDIH)=0.434 E(NOE )=45.724 E(PLAN)=12.132 | ------------------------------------------------------------------------------- NBONDS: found 62190 intra-atom interactions NBONDS: found 62062 intra-atom interactions NBONDS: found 61959 intra-atom interactions NBONDS: found 61940 intra-atom interactions NBONDS: found 61861 intra-atom interactions --------------- step= 18000 at 9.00000 ps -------------------------------- | E(kin)+E(total)=893.021 E(kin)=608.515 temperature=301.545 | | Etotal =284.506 grad(E)=68.448 E(BOND)=229.909 E(ANGL)=339.837 | | E(DIHE)=0.000 E(IMPR)=87.041 E(VDW )=-292.391 E(ELEC)=-144.380 | | E(CDIH)=2.523 E(NOE )=47.458 E(PLAN)=14.509 | ------------------------------------------------------------------------------- NBONDS: found 61816 intra-atom interactions NBONDS: found 61792 intra-atom interactions NBONDS: found 61728 intra-atom interactions NBONDS: found 61766 intra-atom interactions NBONDS: found 61780 intra-atom interactions --------------- step= 18250 at 9.12500 ps -------------------------------- | E(kin)+E(total)=871.118 E(kin)=616.530 temperature=305.516 | | Etotal =254.589 grad(E)=67.740 E(BOND)=213.979 E(ANGL)=342.511 | | E(DIHE)=0.000 E(IMPR)=87.800 E(VDW )=-290.066 E(ELEC)=-151.413 | | E(CDIH)=2.226 E(NOE )=32.063 E(PLAN)=17.488 | ------------------------------------------------------------------------------- NBONDS: found 61745 intra-atom interactions NBONDS: found 61724 intra-atom interactions NBONDS: found 61670 intra-atom interactions NBONDS: found 61648 intra-atom interactions NBONDS: found 61647 intra-atom interactions NBONDS: found 61649 intra-atom interactions --------------- step= 18500 at 9.25000 ps -------------------------------- | E(kin)+E(total)=885.113 E(kin)=613.550 temperature=304.040 | | Etotal =271.564 grad(E)=66.676 E(BOND)=223.525 E(ANGL)=346.421 | | E(DIHE)=0.000 E(IMPR)=74.772 E(VDW )=-294.316 E(ELEC)=-138.826 | | E(CDIH)=2.693 E(NOE )=37.826 E(PLAN)=19.469 | ------------------------------------------------------------------------------- NBONDS: found 61588 intra-atom interactions NBONDS: found 61546 intra-atom interactions NBONDS: found 61555 intra-atom interactions NBONDS: found 61481 intra-atom interactions NBONDS: found 61434 intra-atom interactions NBONDS: found 61340 intra-atom interactions NBONDS: found 61297 intra-atom interactions --------------- step= 18750 at 9.37500 ps -------------------------------- | E(kin)+E(total)=879.437 E(kin)=600.538 temperature=297.592 | | Etotal =278.899 grad(E)=68.569 E(BOND)=219.974 E(ANGL)=343.160 | | E(DIHE)=0.000 E(IMPR)=89.337 E(VDW )=-286.601 E(ELEC)=-141.269 | | E(CDIH)=0.600 E(NOE )=39.988 E(PLAN)=13.709 | ------------------------------------------------------------------------------- NBONDS: found 61193 intra-atom interactions NBONDS: found 61114 intra-atom interactions NBONDS: found 61039 intra-atom interactions NBONDS: found 61086 intra-atom interactions NBONDS: found 61096 intra-atom interactions NBONDS: found 61134 intra-atom interactions NBONDS: found 61152 intra-atom interactions --------------- step= 19000 at 9.50000 ps -------------------------------- | E(kin)+E(total)=898.588 E(kin)=594.903 temperature=294.800 | | Etotal =303.684 grad(E)=69.467 E(BOND)=225.254 E(ANGL)=361.957 | | E(DIHE)=0.000 E(IMPR)=92.401 E(VDW )=-283.379 E(ELEC)=-148.904 | | E(CDIH)=0.863 E(NOE )=41.781 E(PLAN)=13.712 | ------------------------------------------------------------------------------- NBONDS: found 61220 intra-atom interactions NBONDS: found 61166 intra-atom interactions NBONDS: found 61067 intra-atom interactions NBONDS: found 60978 intra-atom interactions NBONDS: found 60861 intra-atom interactions --------------- step= 19250 at 9.62500 ps -------------------------------- | E(kin)+E(total)=889.160 E(kin)=584.795 temperature=289.790 | | Etotal =304.365 grad(E)=69.089 E(BOND)=238.345 E(ANGL)=347.236 | | E(DIHE)=0.000 E(IMPR)=84.765 E(VDW )=-289.502 E(ELEC)=-136.077 | | E(CDIH)=0.872 E(NOE )=43.073 E(PLAN)=15.651 | ------------------------------------------------------------------------------- NBONDS: found 60783 intra-atom interactions NBONDS: found 60749 intra-atom interactions NBONDS: found 60775 intra-atom interactions NBONDS: found 60844 intra-atom interactions NBONDS: found 60914 intra-atom interactions NBONDS: found 60960 intra-atom interactions --------------- step= 19500 at 9.75000 ps -------------------------------- | E(kin)+E(total)=886.034 E(kin)=590.906 temperature=292.819 | | Etotal =295.127 grad(E)=68.432 E(BOND)=223.756 E(ANGL)=347.181 | | E(DIHE)=0.000 E(IMPR)=85.412 E(VDW )=-285.245 E(ELEC)=-138.451 | | E(CDIH)=2.121 E(NOE )=38.662 E(PLAN)=21.692 | ------------------------------------------------------------------------------- NBONDS: found 61081 intra-atom interactions NBONDS: found 61052 intra-atom interactions NBONDS: found 61062 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.41 A apart NBONDS: found 61115 intra-atom interactions NBONDS: found 61165 intra-atom interactions NBONDS: found 61148 intra-atom interactions NBONDS: found 61176 intra-atom interactions NBONDS: found 61192 intra-atom interactions --------------- step= 19750 at 9.87500 ps -------------------------------- | E(kin)+E(total)=885.632 E(kin)=612.352 temperature=303.446 | | Etotal =273.279 grad(E)=65.866 E(BOND)=212.265 E(ANGL)=348.430 | | E(DIHE)=0.000 E(IMPR)=87.340 E(VDW )=-290.433 E(ELEC)=-138.035 | | E(CDIH)=3.045 E(NOE )=31.096 E(PLAN)=19.571 | ------------------------------------------------------------------------------- NBONDS: found 61181 intra-atom interactions NBONDS: found 61229 intra-atom interactions NBONDS: found 61081 intra-atom interactions NBONDS: found 61049 intra-atom interactions NBONDS: found 61041 intra-atom interactions NBONDS: found 61083 intra-atom interactions --------------- step= 20000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=871.758 E(kin)=602.312 temperature=298.471 | | Etotal =269.446 grad(E)=67.297 E(BOND)=230.891 E(ANGL)=329.575 | | E(DIHE)=0.000 E(IMPR)=82.992 E(VDW )=-284.263 E(ELEC)=-142.627 | | E(CDIH)=1.135 E(NOE )=36.710 E(PLAN)=15.032 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=885.220 E(kin)=605.586 temperature=300.093 | | Etotal =279.634 grad(E)=67.445 E(BOND)=225.160 E(ANGL)=344.169 | | E(DIHE)=0.000 E(IMPR)=86.488 E(VDW )=-289.315 E(ELEC)=-142.793 | | E(CDIH)=1.178 E(NOE )=39.094 E(PLAN)=15.653 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.548 E(kin)=12.154 temperature=6.023 | | Etotal =14.448 grad(E)=1.366 E(BOND)=10.172 E(ANGL)=10.930 | | E(DIHE)=0.000 E(IMPR)=6.467 E(VDW )=3.533 E(ELEC)=4.766 | | E(CDIH)=1.012 E(NOE )=5.291 E(PLAN)=1.940 | ------------------------------------------------------------------------------- --------------- averages for last 20000 steps ----------------------------- | E(kin)+E(total)=883.311 E(kin)=605.230 temperature=299.917 | | Etotal =278.081 grad(E)=66.432 E(BOND)=217.499 E(ANGL)=343.215 | | E(DIHE)=0.000 E(IMPR)=87.928 E(VDW )=-289.084 E(ELEC)=-139.283 | | E(CDIH)=1.233 E(NOE )=40.809 E(PLAN)=15.764 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 20000 steps ----------------------- | E(kin)+E(total)=16.750 E(kin)=13.979 temperature=6.927 | | Etotal =17.747 grad(E)=1.738 E(BOND)=11.714 E(ANGL)=12.153 | | E(DIHE)=0.000 E(IMPR)=6.540 E(VDW )=5.168 E(ELEC)=7.820 | | E(CDIH)=1.034 E(NOE )=6.039 E(PLAN)=2.014 | ------------------------------------------------------------------------------- NBONDS: found 61203 intra-atom interactions NBONDS: found 61246 intra-atom interactions NBONDS: found 61282 intra-atom interactions NBONDS: found 61313 intra-atom interactions NBONDS: found 61333 intra-atom interactions NBONDS: found 61266 intra-atom interactions NBONDS: found 61273 intra-atom interactions --------------- step= 20250 at 10.12500 ps -------------------------------- | E(kin)+E(total)=907.047 E(kin)=614.390 temperature=304.456 | | Etotal =292.657 grad(E)=67.998 E(BOND)=231.094 E(ANGL)=341.460 | | E(DIHE)=0.000 E(IMPR)=87.225 E(VDW )=-292.935 E(ELEC)=-134.294 | | E(CDIH)=3.347 E(NOE )=44.059 E(PLAN)=12.701 | ------------------------------------------------------------------------------- NBONDS: found 61207 intra-atom interactions NBONDS: found 61211 intra-atom interactions NBONDS: found 61235 intra-atom interactions NBONDS: found 61294 intra-atom interactions NBONDS: found 61281 intra-atom interactions NBONDS: found 61303 intra-atom interactions NBONDS: found 61310 intra-atom interactions NBONDS: found 61379 intra-atom interactions --------------- step= 20500 at 10.25000 ps -------------------------------- | E(kin)+E(total)=894.021 E(kin)=596.254 temperature=295.469 | | Etotal =297.766 grad(E)=68.251 E(BOND)=237.429 E(ANGL)=338.715 | | E(DIHE)=0.000 E(IMPR)=79.243 E(VDW )=-285.612 E(ELEC)=-131.700 | | E(CDIH)=0.972 E(NOE )=42.113 E(PLAN)=16.607 | ------------------------------------------------------------------------------- NBONDS: found 61337 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.49 A apart NBONDS: found 61357 intra-atom interactions NBONDS: found 61339 intra-atom interactions NBONDS: found 61357 intra-atom interactions NBONDS: found 61346 intra-atom interactions NBONDS: found 61307 intra-atom interactions NBONDS: found 61243 intra-atom interactions NBONDS: found 61206 intra-atom interactions --------------- step= 20750 at 10.37500 ps -------------------------------- | E(kin)+E(total)=894.779 E(kin)=588.618 temperature=291.685 | | Etotal =306.160 grad(E)=67.784 E(BOND)=245.619 E(ANGL)=326.232 | | E(DIHE)=0.000 E(IMPR)=91.779 E(VDW )=-286.860 E(ELEC)=-132.073 | | E(CDIH)=2.129 E(NOE )=41.603 E(PLAN)=17.731 | ------------------------------------------------------------------------------- NBONDS: found 61140 intra-atom interactions NBONDS: found 61098 intra-atom interactions NBONDS: found 61159 intra-atom interactions NBONDS: found 61152 intra-atom interactions NBONDS: found 61122 intra-atom interactions NBONDS: found 61092 intra-atom interactions NBONDS: found 61089 intra-atom interactions --------------- step= 21000 at 10.50000 ps -------------------------------- | E(kin)+E(total)=880.064 E(kin)=597.994 temperature=296.331 | | Etotal =282.070 grad(E)=67.434 E(BOND)=228.770 E(ANGL)=328.355 | | E(DIHE)=0.000 E(IMPR)=96.541 E(VDW )=-283.016 E(ELEC)=-146.362 | | E(CDIH)=2.711 E(NOE )=39.785 E(PLAN)=15.286 | ------------------------------------------------------------------------------- NBONDS: found 61089 intra-atom interactions NBONDS: found 61060 intra-atom interactions NBONDS: found 60984 intra-atom interactions NBONDS: found 60975 intra-atom interactions NBONDS: found 60960 intra-atom interactions NBONDS: found 60925 intra-atom interactions NBONDS: found 60913 intra-atom interactions --------------- step= 21250 at 10.62500 ps -------------------------------- | E(kin)+E(total)=878.756 E(kin)=611.769 temperature=303.157 | | Etotal =266.987 grad(E)=67.722 E(BOND)=217.441 E(ANGL)=335.783 | | E(DIHE)=0.000 E(IMPR)=87.637 E(VDW )=-288.997 E(ELEC)=-143.605 | | E(CDIH)=1.623 E(NOE )=41.460 E(PLAN)=15.644 | ------------------------------------------------------------------------------- NBONDS: found 60864 intra-atom interactions NBONDS: found 60801 intra-atom interactions NBONDS: found 60942 intra-atom interactions NBONDS: found 60999 intra-atom interactions NBONDS: found 61068 intra-atom interactions NBONDS: found 61119 intra-atom interactions --------------- step= 21500 at 10.75000 ps -------------------------------- | E(kin)+E(total)=885.432 E(kin)=628.288 temperature=311.343 | | Etotal =257.144 grad(E)=65.154 E(BOND)=213.277 E(ANGL)=332.473 | | E(DIHE)=0.000 E(IMPR)=94.028 E(VDW )=-291.455 E(ELEC)=-146.662 | | E(CDIH)=0.255 E(NOE )=41.046 E(PLAN)=14.183 | ------------------------------------------------------------------------------- NBONDS: found 61151 intra-atom interactions NBONDS: found 61222 intra-atom interactions NBONDS: found 61301 intra-atom interactions NBONDS: found 61393 intra-atom interactions NBONDS: found 61453 intra-atom interactions NBONDS: found 61477 intra-atom interactions --------------- step= 21750 at 10.87500 ps -------------------------------- | E(kin)+E(total)=887.273 E(kin)=613.760 temperature=304.144 | | Etotal =273.513 grad(E)=67.449 E(BOND)=219.022 E(ANGL)=332.190 | | E(DIHE)=0.000 E(IMPR)=89.748 E(VDW )=-285.945 E(ELEC)=-140.536 | | E(CDIH)=0.522 E(NOE )=42.381 E(PLAN)=16.129 | ------------------------------------------------------------------------------- NBONDS: found 61499 intra-atom interactions NBONDS: found 61551 intra-atom interactions NBONDS: found 61552 intra-atom interactions NBONDS: found 61595 intra-atom interactions NBONDS: found 61614 intra-atom interactions NBONDS: found 61651 intra-atom interactions --------------- step= 22000 at 11.00000 ps -------------------------------- | E(kin)+E(total)=888.181 E(kin)=605.557 temperature=300.079 | | Etotal =282.623 grad(E)=68.603 E(BOND)=229.041 E(ANGL)=343.915 | | E(DIHE)=0.000 E(IMPR)=97.201 E(VDW )=-287.474 E(ELEC)=-141.104 | | E(CDIH)=0.461 E(NOE )=28.727 E(PLAN)=11.857 | ------------------------------------------------------------------------------- NBONDS: found 61865 intra-atom interactions NBONDS: found 61883 intra-atom interactions NBONDS: found 61933 intra-atom interactions NBONDS: found 61893 intra-atom interactions NBONDS: found 61827 intra-atom interactions NBONDS: found 61784 intra-atom interactions --------------- step= 22250 at 11.12500 ps -------------------------------- | E(kin)+E(total)=898.773 E(kin)=636.082 temperature=315.205 | | Etotal =262.691 grad(E)=65.823 E(BOND)=217.743 E(ANGL)=334.733 | | E(DIHE)=0.000 E(IMPR)=90.457 E(VDW )=-286.791 E(ELEC)=-145.144 | | E(CDIH)=0.919 E(NOE )=35.317 E(PLAN)=15.457 | ------------------------------------------------------------------------------- NBONDS: found 61700 intra-atom interactions NBONDS: found 61633 intra-atom interactions NBONDS: found 61500 intra-atom interactions NBONDS: found 61395 intra-atom interactions NBONDS: found 61426 intra-atom interactions NBONDS: found 61452 intra-atom interactions --------------- step= 22500 at 11.25000 ps -------------------------------- | E(kin)+E(total)=873.319 E(kin)=624.329 temperature=309.381 | | Etotal =248.990 grad(E)=65.598 E(BOND)=229.283 E(ANGL)=328.122 | | E(DIHE)=0.000 E(IMPR)=77.880 E(VDW )=-292.662 E(ELEC)=-138.638 | | E(CDIH)=0.133 E(NOE )=28.822 E(PLAN)=16.050 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=886.774 E(kin)=605.488 temperature=300.045 | | Etotal =281.286 grad(E)=67.925 E(BOND)=222.516 E(ANGL)=341.038 | | E(DIHE)=0.000 E(IMPR)=90.397 E(VDW )=-288.220 E(ELEC)=-140.131 | | E(CDIH)=1.033 E(NOE )=38.950 E(PLAN)=15.702 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.861 E(kin)=12.033 temperature=5.963 | | Etotal =14.568 grad(E)=1.454 E(BOND)=10.150 E(ANGL)=10.643 | | E(DIHE)=0.000 E(IMPR)=6.542 E(VDW )=4.091 E(ELEC)=4.888 | | E(CDIH)=0.887 E(NOE )=5.606 E(PLAN)=2.069 | ------------------------------------------------------------------------------- --------------- averages for last 22500 steps ----------------------------- | E(kin)+E(total)=883.695 E(kin)=605.258 temperature=299.931 | | Etotal =278.437 grad(E)=66.598 E(BOND)=218.056 E(ANGL)=342.973 | | E(DIHE)=0.000 E(IMPR)=88.202 E(VDW )=-288.988 E(ELEC)=-139.377 | | E(CDIH)=1.211 E(NOE )=40.603 E(PLAN)=15.757 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 22500 steps ----------------------- | E(kin)+E(total)=16.103 E(kin)=13.777 temperature=6.827 | | Etotal =17.451 grad(E)=1.772 E(BOND)=11.657 E(ANGL)=12.014 | | E(DIHE)=0.000 E(IMPR)=6.586 E(VDW )=5.067 E(ELEC)=7.555 | | E(CDIH)=1.020 E(NOE )=6.021 E(PLAN)=2.021 | ------------------------------------------------------------------------------- NBONDS: found 61486 intra-atom interactions NBONDS: found 61509 intra-atom interactions NBONDS: found 61388 intra-atom interactions NBONDS: found 61233 intra-atom interactions NBONDS: found 61145 intra-atom interactions --------------- step= 22750 at 11.37500 ps -------------------------------- | E(kin)+E(total)=884.623 E(kin)=590.283 temperature=292.510 | | Etotal =294.340 grad(E)=70.326 E(BOND)=220.143 E(ANGL)=364.575 | | E(DIHE)=0.000 E(IMPR)=93.475 E(VDW )=-289.236 E(ELEC)=-145.604 | | E(CDIH)=0.324 E(NOE )=31.725 E(PLAN)=18.937 | ------------------------------------------------------------------------------- NBONDS: found 61093 intra-atom interactions NBONDS: found 60969 intra-atom interactions NBONDS: found 60925 intra-atom interactions NBONDS: found 60877 intra-atom interactions NBONDS: found 60905 intra-atom interactions NBONDS: found 60893 intra-atom interactions --------------- step= 23000 at 11.50000 ps -------------------------------- | E(kin)+E(total)=882.412 E(kin)=609.454 temperature=302.010 | | Etotal =272.958 grad(E)=68.519 E(BOND)=235.092 E(ANGL)=338.711 | | E(DIHE)=0.000 E(IMPR)=81.211 E(VDW )=-289.839 E(ELEC)=-147.541 | | E(CDIH)=0.616 E(NOE )=38.364 E(PLAN)=16.344 | ------------------------------------------------------------------------------- NBONDS: found 61055 intra-atom interactions NBONDS: found 61151 intra-atom interactions NBONDS: found 61211 intra-atom interactions NBONDS: found 61299 intra-atom interactions NBONDS: found 61305 intra-atom interactions NBONDS: found 61355 intra-atom interactions --------------- step= 23250 at 11.62500 ps -------------------------------- | E(kin)+E(total)=879.110 E(kin)=625.885 temperature=310.152 | | Etotal =253.225 grad(E)=68.453 E(BOND)=224.713 E(ANGL)=334.248 | | E(DIHE)=0.000 E(IMPR)=86.496 E(VDW )=-292.455 E(ELEC)=-152.782 | | E(CDIH)=1.112 E(NOE )=38.454 E(PLAN)=13.439 | ------------------------------------------------------------------------------- NBONDS: found 61320 intra-atom interactions NBONDS: found 61246 intra-atom interactions NBONDS: found 61247 intra-atom interactions NBONDS: found 61264 intra-atom interactions NBONDS: found 61289 intra-atom interactions --------------- step= 23500 at 11.75000 ps -------------------------------- | E(kin)+E(total)=890.802 E(kin)=586.332 temperature=290.552 | | Etotal =304.470 grad(E)=68.788 E(BOND)=226.387 E(ANGL)=359.067 | | E(DIHE)=0.000 E(IMPR)=97.282 E(VDW )=-289.096 E(ELEC)=-144.456 | | E(CDIH)=0.743 E(NOE )=41.227 E(PLAN)=13.317 | ------------------------------------------------------------------------------- NBONDS: found 61307 intra-atom interactions NBONDS: found 61345 intra-atom interactions NBONDS: found 61436 intra-atom interactions NBONDS: found 61481 intra-atom interactions NBONDS: found 61596 intra-atom interactions NBONDS: found 61637 intra-atom interactions --------------- step= 23750 at 11.87500 ps -------------------------------- | E(kin)+E(total)=894.635 E(kin)=616.236 temperature=305.371 | | Etotal =278.399 grad(E)=69.266 E(BOND)=238.770 E(ANGL)=337.255 | | E(DIHE)=0.000 E(IMPR)=82.982 E(VDW )=-291.679 E(ELEC)=-144.614 | | E(CDIH)=1.511 E(NOE )=35.851 E(PLAN)=18.324 | ------------------------------------------------------------------------------- NBONDS: found 61572 intra-atom interactions NBONDS: found 61551 intra-atom interactions NBONDS: found 61445 intra-atom interactions NBONDS: found 61376 intra-atom interactions NBONDS: found 61368 intra-atom interactions NBONDS: found 61347 intra-atom interactions --------------- step= 24000 at 12.00000 ps -------------------------------- | E(kin)+E(total)=900.928 E(kin)=595.869 temperature=295.278 | | Etotal =305.058 grad(E)=69.376 E(BOND)=242.226 E(ANGL)=363.986 | | E(DIHE)=0.000 E(IMPR)=83.194 E(VDW )=-289.826 E(ELEC)=-141.388 | | E(CDIH)=2.977 E(NOE )=32.361 E(PLAN)=11.527 | ------------------------------------------------------------------------------- NBONDS: found 61375 intra-atom interactions NBONDS: found 61441 intra-atom interactions NBONDS: found 61579 intra-atom interactions NBONDS: found 61648 intra-atom interactions NBONDS: found 61726 intra-atom interactions NBONDS: found 61742 intra-atom interactions --------------- step= 24250 at 12.12500 ps -------------------------------- | E(kin)+E(total)=878.944 E(kin)=607.059 temperature=300.823 | | Etotal =271.885 grad(E)=67.297 E(BOND)=218.098 E(ANGL)=351.602 | | E(DIHE)=0.000 E(IMPR)=89.835 E(VDW )=-289.989 E(ELEC)=-158.844 | | E(CDIH)=0.787 E(NOE )=45.918 E(PLAN)=14.479 | ------------------------------------------------------------------------------- NBONDS: found 61745 intra-atom interactions NBONDS: found 61723 intra-atom interactions NBONDS: found 61722 intra-atom interactions NBONDS: found 61679 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H6 " only 1.49 A apart NBONDS: found 61615 intra-atom interactions NBONDS: found 61623 intra-atom interactions NBONDS: found 61605 intra-atom interactions --------------- step= 24500 at 12.25000 ps -------------------------------- | E(kin)+E(total)=887.506 E(kin)=598.839 temperature=296.750 | | Etotal =288.667 grad(E)=69.222 E(BOND)=225.421 E(ANGL)=361.716 | | E(DIHE)=0.000 E(IMPR)=85.696 E(VDW )=-279.101 E(ELEC)=-149.100 | | E(CDIH)=0.220 E(NOE )=30.435 E(PLAN)=13.380 | ------------------------------------------------------------------------------- NBONDS: found 61583 intra-atom interactions NBONDS: found 61599 intra-atom interactions NBONDS: found 61734 intra-atom interactions NBONDS: found 61797 intra-atom interactions NBONDS: found 61871 intra-atom interactions --------------- step= 24750 at 12.37500 ps -------------------------------- | E(kin)+E(total)=896.466 E(kin)=586.556 temperature=290.663 | | Etotal =309.910 grad(E)=71.218 E(BOND)=231.512 E(ANGL)=360.838 | | E(DIHE)=0.000 E(IMPR)=98.815 E(VDW )=-291.320 E(ELEC)=-147.512 | | E(CDIH)=1.508 E(NOE )=43.355 E(PLAN)=12.713 | ------------------------------------------------------------------------------- NBONDS: found 61953 intra-atom interactions NBONDS: found 61945 intra-atom interactions NBONDS: found 61829 intra-atom interactions NBONDS: found 61786 intra-atom interactions NBONDS: found 61780 intra-atom interactions --------------- step= 25000 at 12.50000 ps -------------------------------- | E(kin)+E(total)=880.135 E(kin)=570.462 temperature=282.688 | | Etotal =309.673 grad(E)=68.448 E(BOND)=235.471 E(ANGL)=359.297 | | E(DIHE)=0.000 E(IMPR)=96.434 E(VDW )=-288.747 E(ELEC)=-138.138 | | E(CDIH)=0.077 E(NOE )=33.558 E(PLAN)=11.722 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=884.948 E(kin)=605.431 temperature=300.016 | | Etotal =279.518 grad(E)=68.173 E(BOND)=222.032 E(ANGL)=351.188 | | E(DIHE)=0.000 E(IMPR)=87.963 E(VDW )=-289.801 E(ELEC)=-146.144 | | E(CDIH)=1.168 E(NOE )=37.852 E(PLAN)=15.260 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=7.324 E(kin)=12.515 temperature=6.202 | | Etotal =14.051 grad(E)=1.407 E(BOND)=10.379 E(ANGL)=11.792 | | E(DIHE)=0.000 E(IMPR)=6.328 E(VDW )=3.692 E(ELEC)=4.474 | | E(CDIH)=1.048 E(NOE )=5.580 E(PLAN)=2.256 | ------------------------------------------------------------------------------- --------------- averages for last 25000 steps ----------------------------- | E(kin)+E(total)=883.821 E(kin)=605.276 temperature=299.939 | | Etotal =278.545 grad(E)=66.756 E(BOND)=218.454 E(ANGL)=343.795 | | E(DIHE)=0.000 E(IMPR)=88.178 E(VDW )=-289.069 E(ELEC)=-140.054 | | E(CDIH)=1.206 E(NOE )=40.328 E(PLAN)=15.707 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 25000 steps ----------------------- | E(kin)+E(total)=15.455 E(kin)=13.656 temperature=6.767 | | Etotal =17.145 grad(E)=1.802 E(BOND)=11.597 E(ANGL)=12.243 | | E(DIHE)=0.000 E(IMPR)=6.561 E(VDW )=4.953 E(ELEC)=7.583 | | E(CDIH)=1.023 E(NOE )=6.035 E(PLAN)=2.051 | ------------------------------------------------------------------------------- NBONDS: found 61751 intra-atom interactions NBONDS: found 61751 intra-atom interactions NBONDS: found 61742 intra-atom interactions NBONDS: found 61652 intra-atom interactions NBONDS: found 61608 intra-atom interactions --------------- step= 25250 at 12.62500 ps -------------------------------- | E(kin)+E(total)=894.390 E(kin)=611.546 temperature=303.046 | | Etotal =282.845 grad(E)=69.456 E(BOND)=210.203 E(ANGL)=360.007 | | E(DIHE)=0.000 E(IMPR)=91.940 E(VDW )=-287.643 E(ELEC)=-139.081 | | E(CDIH)=0.326 E(NOE )=31.524 E(PLAN)=15.568 | ------------------------------------------------------------------------------- NBONDS: found 61546 intra-atom interactions NBONDS: found 61454 intra-atom interactions NBONDS: found 61455 intra-atom interactions NBONDS: found 61356 intra-atom interactions NBONDS: found 61280 intra-atom interactions --------------- step= 25500 at 12.75000 ps -------------------------------- | E(kin)+E(total)=890.375 E(kin)=613.274 temperature=303.903 | | Etotal =277.100 grad(E)=69.062 E(BOND)=216.124 E(ANGL)=355.706 | | E(DIHE)=0.000 E(IMPR)=89.414 E(VDW )=-286.558 E(ELEC)=-153.613 | | E(CDIH)=1.034 E(NOE )=36.819 E(PLAN)=18.174 | ------------------------------------------------------------------------------- NBONDS: found 61243 intra-atom interactions NBONDS: found 61270 intra-atom interactions NBONDS: found 61211 intra-atom interactions NBONDS: found 61209 intra-atom interactions NBONDS: found 61258 intra-atom interactions NBONDS: found 61255 intra-atom interactions --------------- step= 25750 at 12.87500 ps -------------------------------- | E(kin)+E(total)=895.077 E(kin)=592.921 temperature=293.817 | | Etotal =302.156 grad(E)=70.314 E(BOND)=231.912 E(ANGL)=357.902 | | E(DIHE)=0.000 E(IMPR)=83.030 E(VDW )=-289.346 E(ELEC)=-143.286 | | E(CDIH)=0.350 E(NOE )=45.436 E(PLAN)=16.158 | ------------------------------------------------------------------------------- NBONDS: found 61328 intra-atom interactions NBONDS: found 61367 intra-atom interactions NBONDS: found 61409 intra-atom interactions NBONDS: found 61420 intra-atom interactions NBONDS: found 61426 intra-atom interactions NBONDS: found 61472 intra-atom interactions --------------- step= 26000 at 13.00000 ps -------------------------------- | E(kin)+E(total)=870.170 E(kin)=586.263 temperature=290.518 | | Etotal =283.908 grad(E)=69.840 E(BOND)=234.013 E(ANGL)=353.587 | | E(DIHE)=0.000 E(IMPR)=80.772 E(VDW )=-290.503 E(ELEC)=-145.279 | | E(CDIH)=1.831 E(NOE )=33.006 E(PLAN)=16.480 | ------------------------------------------------------------------------------- NBONDS: found 61611 intra-atom interactions NBONDS: found 61693 intra-atom interactions NBONDS: found 61745 intra-atom interactions NBONDS: found 61811 intra-atom interactions NBONDS: found 61886 intra-atom interactions --------------- step= 26250 at 13.12500 ps -------------------------------- | E(kin)+E(total)=885.854 E(kin)=608.307 temperature=301.442 | | Etotal =277.548 grad(E)=67.971 E(BOND)=222.979 E(ANGL)=348.483 | | E(DIHE)=0.000 E(IMPR)=88.242 E(VDW )=-292.864 E(ELEC)=-149.734 | | E(CDIH)=2.549 E(NOE )=42.507 E(PLAN)=15.386 | ------------------------------------------------------------------------------- NBONDS: found 61793 intra-atom interactions NBONDS: found 61812 intra-atom interactions NBONDS: found 61862 intra-atom interactions NBONDS: found 61783 intra-atom interactions NBONDS: found 61749 intra-atom interactions NBONDS: found 61670 intra-atom interactions --------------- step= 26500 at 13.25000 ps -------------------------------- | E(kin)+E(total)=889.015 E(kin)=604.811 temperature=299.709 | | Etotal =284.205 grad(E)=66.674 E(BOND)=223.341 E(ANGL)=345.886 | | E(DIHE)=0.000 E(IMPR)=74.625 E(VDW )=-290.626 E(ELEC)=-140.316 | | E(CDIH)=2.634 E(NOE )=51.988 E(PLAN)=16.672 | ------------------------------------------------------------------------------- NBONDS: found 61617 intra-atom interactions NBONDS: found 61569 intra-atom interactions NBONDS: found 61636 intra-atom interactions NBONDS: found 61623 intra-atom interactions NBONDS: found 61579 intra-atom interactions NBONDS: found 61593 intra-atom interactions --------------- step= 26750 at 13.37500 ps -------------------------------- | E(kin)+E(total)=879.606 E(kin)=606.901 temperature=300.745 | | Etotal =272.704 grad(E)=68.172 E(BOND)=218.228 E(ANGL)=343.409 | | E(DIHE)=0.000 E(IMPR)=86.729 E(VDW )=-282.716 E(ELEC)=-147.533 | | E(CDIH)=0.317 E(NOE )=39.934 E(PLAN)=14.338 | ------------------------------------------------------------------------------- NBONDS: found 61584 intra-atom interactions NBONDS: found 61530 intra-atom interactions NBONDS: found 61552 intra-atom interactions NBONDS: found 61623 intra-atom interactions NBONDS: found 61594 intra-atom interactions NBONDS: found 61621 intra-atom interactions NBONDS: found 61667 intra-atom interactions --------------- step= 27000 at 13.50000 ps -------------------------------- | E(kin)+E(total)=885.800 E(kin)=594.835 temperature=294.766 | | Etotal =290.965 grad(E)=69.393 E(BOND)=234.121 E(ANGL)=350.026 | | E(DIHE)=0.000 E(IMPR)=87.123 E(VDW )=-295.741 E(ELEC)=-147.911 | | E(CDIH)=1.709 E(NOE )=45.304 E(PLAN)=16.333 | ------------------------------------------------------------------------------- NBONDS: found 61701 intra-atom interactions NBONDS: found 61714 intra-atom interactions NBONDS: found 61755 intra-atom interactions NBONDS: found 61809 intra-atom interactions NBONDS: found 61778 intra-atom interactions NBONDS: found 61815 intra-atom interactions NBONDS: found 61795 intra-atom interactions NBONDS: found 61743 intra-atom interactions --------------- step= 27250 at 13.62500 ps -------------------------------- | E(kin)+E(total)=874.663 E(kin)=618.574 temperature=306.530 | | Etotal =256.088 grad(E)=65.858 E(BOND)=218.905 E(ANGL)=341.793 | | E(DIHE)=0.000 E(IMPR)=77.672 E(VDW )=-293.773 E(ELEC)=-142.595 | | E(CDIH)=2.145 E(NOE )=36.835 E(PLAN)=15.106 | ------------------------------------------------------------------------------- NBONDS: found 61746 intra-atom interactions NBONDS: found 61681 intra-atom interactions NBONDS: found 61606 intra-atom interactions NBONDS: found 61589 intra-atom interactions NBONDS: found 61567 intra-atom interactions NBONDS: found 61566 intra-atom interactions NBONDS: found 61576 intra-atom interactions NBONDS: found 61532 intra-atom interactions NBONDS: found 61483 intra-atom interactions --------------- step= 27500 at 13.75000 ps -------------------------------- | E(kin)+E(total)=876.379 E(kin)=594.221 temperature=294.461 | | Etotal =282.159 grad(E)=68.254 E(BOND)=233.419 E(ANGL)=337.443 | | E(DIHE)=0.000 E(IMPR)=91.308 E(VDW )=-291.600 E(ELEC)=-144.298 | | E(CDIH)=1.580 E(NOE )=39.055 E(PLAN)=15.251 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=885.534 E(kin)=605.518 temperature=300.060 | | Etotal =280.015 grad(E)=68.098 E(BOND)=223.037 E(ANGL)=351.860 | | E(DIHE)=0.000 E(IMPR)=85.370 E(VDW )=-288.856 E(ELEC)=-145.877 | | E(CDIH)=1.175 E(NOE )=37.775 E(PLAN)=15.530 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.434 E(kin)=12.659 temperature=6.273 | | Etotal =14.809 grad(E)=1.404 E(BOND)=10.087 E(ANGL)=11.831 | | E(DIHE)=0.000 E(IMPR)=6.749 E(VDW )=3.684 E(ELEC)=4.388 | | E(CDIH)=1.045 E(NOE )=5.201 E(PLAN)=1.693 | ------------------------------------------------------------------------------- --------------- averages for last 27500 steps ----------------------------- | E(kin)+E(total)=883.976 E(kin)=605.298 temperature=299.950 | | Etotal =278.679 grad(E)=66.878 E(BOND)=218.871 E(ANGL)=344.528 | | E(DIHE)=0.000 E(IMPR)=87.923 E(VDW )=-289.050 E(ELEC)=-140.583 | | E(CDIH)=1.204 E(NOE )=40.096 E(PLAN)=15.691 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 27500 steps ----------------------- | E(kin)+E(total)=14.962 E(kin)=13.569 temperature=6.724 | | Etotal =16.951 grad(E)=1.811 E(BOND)=11.544 E(ANGL)=12.424 | | E(DIHE)=0.000 E(IMPR)=6.628 E(VDW )=4.851 E(ELEC)=7.538 | | E(CDIH)=1.025 E(NOE )=6.009 E(PLAN)=2.022 | ------------------------------------------------------------------------------- NBONDS: found 61489 intra-atom interactions NBONDS: found 61523 intra-atom interactions NBONDS: found 61535 intra-atom interactions NBONDS: found 61601 intra-atom interactions NBONDS: found 61639 intra-atom interactions NBONDS: found 61657 intra-atom interactions NBONDS: found 61698 intra-atom interactions --------------- step= 27750 at 13.87500 ps -------------------------------- | E(kin)+E(total)=873.006 E(kin)=601.610 temperature=298.123 | | Etotal =271.396 grad(E)=68.455 E(BOND)=229.613 E(ANGL)=346.948 | | E(DIHE)=0.000 E(IMPR)=82.790 E(VDW )=-288.334 E(ELEC)=-144.564 | | E(CDIH)=0.493 E(NOE )=31.063 E(PLAN)=13.386 | ------------------------------------------------------------------------------- NBONDS: found 61756 intra-atom interactions NBONDS: found 61727 intra-atom interactions NBONDS: found 61783 intra-atom interactions NBONDS: found 61777 intra-atom interactions NBONDS: found 61738 intra-atom interactions NBONDS: found 61758 intra-atom interactions NBONDS: found 61719 intra-atom interactions NBONDS: found 61686 intra-atom interactions NBONDS: found 61641 intra-atom interactions NBONDS: found 61589 intra-atom interactions NBONDS: found 61552 intra-atom interactions --------------- step= 28000 at 14.00000 ps -------------------------------- | E(kin)+E(total)=884.266 E(kin)=586.064 temperature=290.419 | | Etotal =298.202 grad(E)=70.046 E(BOND)=238.758 E(ANGL)=359.278 | | E(DIHE)=0.000 E(IMPR)=94.451 E(VDW )=-288.327 E(ELEC)=-147.823 | | E(CDIH)=2.261 E(NOE )=26.797 E(PLAN)=12.808 | ------------------------------------------------------------------------------- NBONDS: found 61491 intra-atom interactions NBONDS: found 61395 intra-atom interactions NBONDS: found 61356 intra-atom interactions NBONDS: found 61301 intra-atom interactions NBONDS: found 61276 intra-atom interactions NBONDS: found 61252 intra-atom interactions NBONDS: found 61258 intra-atom interactions NBONDS: found 61252 intra-atom interactions NBONDS: found 61280 intra-atom interactions NBONDS: found 61273 intra-atom interactions --------------- step= 28250 at 14.12500 ps -------------------------------- | E(kin)+E(total)=868.583 E(kin)=607.105 temperature=300.846 | | Etotal =261.478 grad(E)=68.106 E(BOND)=212.278 E(ANGL)=341.794 | | E(DIHE)=0.000 E(IMPR)=90.152 E(VDW )=-289.958 E(ELEC)=-148.868 | | E(CDIH)=1.209 E(NOE )=40.277 E(PLAN)=14.594 | ------------------------------------------------------------------------------- NBONDS: found 61333 intra-atom interactions NBONDS: found 61486 intra-atom interactions NBONDS: found 61602 intra-atom interactions NBONDS: found 61652 intra-atom interactions NBONDS: found 61670 intra-atom interactions NBONDS: found 61655 intra-atom interactions NBONDS: found 61665 intra-atom interactions --------------- step= 28500 at 14.25000 ps -------------------------------- | E(kin)+E(total)=873.545 E(kin)=602.615 temperature=298.621 | | Etotal =270.930 grad(E)=67.488 E(BOND)=242.384 E(ANGL)=340.045 | | E(DIHE)=0.000 E(IMPR)=82.076 E(VDW )=-290.105 E(ELEC)=-146.895 | | E(CDIH)=3.313 E(NOE )=29.031 E(PLAN)=11.081 | ------------------------------------------------------------------------------- NBONDS: found 61694 intra-atom interactions NBONDS: found 61631 intra-atom interactions NBONDS: found 61662 intra-atom interactions NBONDS: found 61609 intra-atom interactions %atoms "A -11 -ADE -O2' " and "A -12 -URI -H5' " only 1.43 A apart NBONDS: found 61599 intra-atom interactions NBONDS: found 61545 intra-atom interactions NBONDS: found 61591 intra-atom interactions NBONDS: found 61590 intra-atom interactions NBONDS: found 61571 intra-atom interactions --------------- step= 28750 at 14.37500 ps -------------------------------- | E(kin)+E(total)=886.367 E(kin)=588.932 temperature=291.840 | | Etotal =297.435 grad(E)=67.724 E(BOND)=233.772 E(ANGL)=346.354 | | E(DIHE)=0.000 E(IMPR)=90.444 E(VDW )=-286.613 E(ELEC)=-143.268 | | E(CDIH)=2.161 E(NOE )=37.698 E(PLAN)=16.887 | ------------------------------------------------------------------------------- NBONDS: found 61546 intra-atom interactions NBONDS: found 61530 intra-atom interactions NBONDS: found 61498 intra-atom interactions NBONDS: found 61493 intra-atom interactions NBONDS: found 61415 intra-atom interactions NBONDS: found 61271 intra-atom interactions NBONDS: found 61185 intra-atom interactions --------------- step= 29000 at 14.50000 ps -------------------------------- | E(kin)+E(total)=875.748 E(kin)=589.868 temperature=292.304 | | Etotal =285.880 grad(E)=68.534 E(BOND)=235.295 E(ANGL)=338.863 | | E(DIHE)=0.000 E(IMPR)=92.684 E(VDW )=-288.569 E(ELEC)=-152.654 | | E(CDIH)=1.596 E(NOE )=44.461 E(PLAN)=14.203 | ------------------------------------------------------------------------------- NBONDS: found 61171 intra-atom interactions NBONDS: found 61119 intra-atom interactions NBONDS: found 61080 intra-atom interactions NBONDS: found 61058 intra-atom interactions NBONDS: found 61087 intra-atom interactions NBONDS: found 61085 intra-atom interactions NBONDS: found 61165 intra-atom interactions NBONDS: found 61233 intra-atom interactions --------------- step= 29250 at 14.62500 ps -------------------------------- | E(kin)+E(total)=881.053 E(kin)=614.230 temperature=304.377 | | Etotal =266.823 grad(E)=68.397 E(BOND)=209.243 E(ANGL)=341.106 | | E(DIHE)=0.000 E(IMPR)=91.689 E(VDW )=-292.495 E(ELEC)=-135.658 | | E(CDIH)=0.003 E(NOE )=40.641 E(PLAN)=12.295 | ------------------------------------------------------------------------------- NBONDS: found 61258 intra-atom interactions NBONDS: found 61243 intra-atom interactions NBONDS: found 61304 intra-atom interactions NBONDS: found 61313 intra-atom interactions NBONDS: found 61387 intra-atom interactions NBONDS: found 61413 intra-atom interactions NBONDS: found 61455 intra-atom interactions NBONDS: found 61488 intra-atom interactions --------------- step= 29500 at 14.75000 ps -------------------------------- | E(kin)+E(total)=885.743 E(kin)=605.987 temperature=300.292 | | Etotal =279.757 grad(E)=67.883 E(BOND)=236.324 E(ANGL)=329.755 | | E(DIHE)=0.000 E(IMPR)=91.250 E(VDW )=-287.386 E(ELEC)=-139.091 | | E(CDIH)=0.477 E(NOE )=31.914 E(PLAN)=16.513 | ------------------------------------------------------------------------------- NBONDS: found 61491 intra-atom interactions NBONDS: found 61500 intra-atom interactions NBONDS: found 61495 intra-atom interactions NBONDS: found 61443 intra-atom interactions NBONDS: found 61388 intra-atom interactions NBONDS: found 61299 intra-atom interactions NBONDS: found 61211 intra-atom interactions --------------- step= 29750 at 14.87500 ps -------------------------------- | E(kin)+E(total)=890.491 E(kin)=608.048 temperature=301.313 | | Etotal =282.442 grad(E)=67.978 E(BOND)=228.494 E(ANGL)=342.812 | | E(DIHE)=0.000 E(IMPR)=86.560 E(VDW )=-289.835 E(ELEC)=-139.751 | | E(CDIH)=1.049 E(NOE )=34.922 E(PLAN)=18.190 | ------------------------------------------------------------------------------- NBONDS: found 61196 intra-atom interactions NBONDS: found 61242 intra-atom interactions NBONDS: found 61262 intra-atom interactions NBONDS: found 61258 intra-atom interactions NBONDS: found 61176 intra-atom interactions NBONDS: found 61237 intra-atom interactions NBONDS: found 61214 intra-atom interactions NBONDS: found 61182 intra-atom interactions --------------- step= 30000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=890.713 E(kin)=611.287 temperature=302.918 | | Etotal =279.427 grad(E)=66.754 E(BOND)=222.963 E(ANGL)=337.816 | | E(DIHE)=0.000 E(IMPR)=89.672 E(VDW )=-282.694 E(ELEC)=-147.921 | | E(CDIH)=0.790 E(NOE )=44.003 E(PLAN)=14.797 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=884.407 E(kin)=605.437 temperature=300.019 | | Etotal =278.970 grad(E)=67.495 E(BOND)=222.045 E(ANGL)=347.735 | | E(DIHE)=0.000 E(IMPR)=88.000 E(VDW )=-289.073 E(ELEC)=-143.586 | | E(CDIH)=1.291 E(NOE )=37.271 E(PLAN)=15.287 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=7.420 E(kin)=12.517 temperature=6.203 | | Etotal =14.134 grad(E)=1.382 E(BOND)=9.739 E(ANGL)=11.456 | | E(DIHE)=0.000 E(IMPR)=6.093 E(VDW )=4.115 E(ELEC)=4.609 | | E(CDIH)=1.030 E(NOE )=5.307 E(PLAN)=2.148 | ------------------------------------------------------------------------------- --------------- averages for last 30000 steps ----------------------------- | E(kin)+E(total)=884.012 E(kin)=605.309 temperature=299.956 | | Etotal =278.703 grad(E)=66.929 E(BOND)=219.135 E(ANGL)=344.795 | | E(DIHE)=0.000 E(IMPR)=87.929 E(VDW )=-289.052 E(ELEC)=-140.833 | | E(CDIH)=1.211 E(NOE )=39.860 E(PLAN)=15.657 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 30000 steps ----------------------- | E(kin)+E(total)=14.485 E(kin)=13.484 temperature=6.682 | | Etotal =16.734 grad(E)=1.787 E(BOND)=11.438 E(ANGL)=12.378 | | E(DIHE)=0.000 E(IMPR)=6.585 E(VDW )=4.794 E(ELEC)=7.385 | | E(CDIH)=1.026 E(NOE )=6.004 E(PLAN)=2.035 | ------------------------------------------------------------------------------- NBONDS: found 61123 intra-atom interactions NBONDS: found 61147 intra-atom interactions NBONDS: found 61183 intra-atom interactions NBONDS: found 61193 intra-atom interactions NBONDS: found 61204 intra-atom interactions NBONDS: found 61181 intra-atom interactions NBONDS: found 61156 intra-atom interactions --------------- step= 30250 at 15.12500 ps -------------------------------- | E(kin)+E(total)=894.447 E(kin)=596.738 temperature=295.709 | | Etotal =297.709 grad(E)=69.878 E(BOND)=227.616 E(ANGL)=360.639 | | E(DIHE)=0.000 E(IMPR)=81.110 E(VDW )=-284.996 E(ELEC)=-138.187 | | E(CDIH)=0.629 E(NOE )=34.815 E(PLAN)=16.083 | ------------------------------------------------------------------------------- NBONDS: found 61179 intra-atom interactions NBONDS: found 61237 intra-atom interactions NBONDS: found 61175 intra-atom interactions NBONDS: found 61120 intra-atom interactions NBONDS: found 61059 intra-atom interactions NBONDS: found 61100 intra-atom interactions --------------- step= 30500 at 15.25000 ps -------------------------------- | E(kin)+E(total)=894.055 E(kin)=621.147 temperature=307.805 | | Etotal =272.908 grad(E)=66.502 E(BOND)=233.184 E(ANGL)=328.644 | | E(DIHE)=0.000 E(IMPR)=81.574 E(VDW )=-284.513 E(ELEC)=-141.317 | | E(CDIH)=0.424 E(NOE )=39.293 E(PLAN)=15.618 | ------------------------------------------------------------------------------- NBONDS: found 61128 intra-atom interactions NBONDS: found 61160 intra-atom interactions NBONDS: found 61142 intra-atom interactions NBONDS: found 61158 intra-atom interactions NBONDS: found 61215 intra-atom interactions NBONDS: found 61199 intra-atom interactions NBONDS: found 61160 intra-atom interactions --------------- step= 30750 at 15.37500 ps -------------------------------- | E(kin)+E(total)=883.877 E(kin)=610.172 temperature=302.366 | | Etotal =273.705 grad(E)=67.629 E(BOND)=232.788 E(ANGL)=335.820 | | E(DIHE)=0.000 E(IMPR)=100.669 E(VDW )=-292.299 E(ELEC)=-151.828 | | E(CDIH)=0.275 E(NOE )=35.453 E(PLAN)=12.827 | ------------------------------------------------------------------------------- NBONDS: found 61199 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H6 " only 1.46 A apart NBONDS: found 61201 intra-atom interactions NBONDS: found 61193 intra-atom interactions NBONDS: found 61153 intra-atom interactions NBONDS: found 61185 intra-atom interactions NBONDS: found 61245 intra-atom interactions --------------- step= 31000 at 15.50000 ps -------------------------------- | E(kin)+E(total)=899.061 E(kin)=591.439 temperature=293.083 | | Etotal =307.622 grad(E)=69.498 E(BOND)=251.163 E(ANGL)=334.666 | | E(DIHE)=0.000 E(IMPR)=90.668 E(VDW )=-283.547 E(ELEC)=-141.812 | | E(CDIH)=0.623 E(NOE )=38.763 E(PLAN)=17.098 | ------------------------------------------------------------------------------- NBONDS: found 61241 intra-atom interactions NBONDS: found 61326 intra-atom interactions NBONDS: found 61285 intra-atom interactions NBONDS: found 61350 intra-atom interactions NBONDS: found 61379 intra-atom interactions NBONDS: found 61346 intra-atom interactions NBONDS: found 61303 intra-atom interactions NBONDS: found 61271 intra-atom interactions --------------- step= 31250 at 15.62500 ps -------------------------------- | E(kin)+E(total)=882.894 E(kin)=603.496 temperature=299.057 | | Etotal =279.399 grad(E)=67.258 E(BOND)=242.595 E(ANGL)=330.878 | | E(DIHE)=0.000 E(IMPR)=76.246 E(VDW )=-284.569 E(ELEC)=-145.268 | | E(CDIH)=1.109 E(NOE )=43.261 E(PLAN)=15.147 | ------------------------------------------------------------------------------- NBONDS: found 61253 intra-atom interactions NBONDS: found 61201 intra-atom interactions NBONDS: found 61105 intra-atom interactions NBONDS: found 61061 intra-atom interactions NBONDS: found 61052 intra-atom interactions NBONDS: found 61115 intra-atom interactions NBONDS: found 61090 intra-atom interactions NBONDS: found 61085 intra-atom interactions NBONDS: found 61088 intra-atom interactions NBONDS: found 61049 intra-atom interactions --------------- step= 31500 at 15.75000 ps -------------------------------- | E(kin)+E(total)=883.946 E(kin)=600.336 temperature=297.492 | | Etotal =283.609 grad(E)=69.031 E(BOND)=225.407 E(ANGL)=350.679 | | E(DIHE)=0.000 E(IMPR)=92.704 E(VDW )=-288.846 E(ELEC)=-146.573 | | E(CDIH)=1.434 E(NOE )=31.757 E(PLAN)=17.048 | ------------------------------------------------------------------------------- NBONDS: found 61049 intra-atom interactions NBONDS: found 61096 intra-atom interactions NBONDS: found 61120 intra-atom interactions NBONDS: found 61099 intra-atom interactions NBONDS: found 61123 intra-atom interactions NBONDS: found 61120 intra-atom interactions --------------- step= 31750 at 15.87500 ps -------------------------------- | E(kin)+E(total)=882.404 E(kin)=611.831 temperature=303.188 | | Etotal =270.574 grad(E)=65.782 E(BOND)=210.064 E(ANGL)=343.641 | | E(DIHE)=0.000 E(IMPR)=86.314 E(VDW )=-283.015 E(ELEC)=-136.231 | | E(CDIH)=0.136 E(NOE )=33.136 E(PLAN)=16.529 | ------------------------------------------------------------------------------- NBONDS: found 61126 intra-atom interactions NBONDS: found 61149 intra-atom interactions NBONDS: found 61212 intra-atom interactions NBONDS: found 61149 intra-atom interactions NBONDS: found 61241 intra-atom interactions NBONDS: found 61209 intra-atom interactions NBONDS: found 61191 intra-atom interactions NBONDS: found 61186 intra-atom interactions NBONDS: found 61177 intra-atom interactions --------------- step= 32000 at 16.00000 ps -------------------------------- | E(kin)+E(total)=872.818 E(kin)=607.254 temperature=300.920 | | Etotal =265.564 grad(E)=67.955 E(BOND)=220.701 E(ANGL)=339.967 | | E(DIHE)=0.000 E(IMPR)=85.188 E(VDW )=-282.287 E(ELEC)=-148.102 | | E(CDIH)=0.563 E(NOE )=35.295 E(PLAN)=14.239 | ------------------------------------------------------------------------------- NBONDS: found 61137 intra-atom interactions NBONDS: found 61077 intra-atom interactions NBONDS: found 60993 intra-atom interactions NBONDS: found 61003 intra-atom interactions NBONDS: found 60883 intra-atom interactions NBONDS: found 60873 intra-atom interactions NBONDS: found 60891 intra-atom interactions NBONDS: found 60886 intra-atom interactions NBONDS: found 60876 intra-atom interactions NBONDS: found 60859 intra-atom interactions --------------- step= 32250 at 16.12500 ps -------------------------------- | E(kin)+E(total)=889.971 E(kin)=591.893 temperature=293.308 | | Etotal =298.077 grad(E)=68.399 E(BOND)=228.921 E(ANGL)=346.208 | | E(DIHE)=0.000 E(IMPR)=95.590 E(VDW )=-285.681 E(ELEC)=-136.193 | | E(CDIH)=1.038 E(NOE )=33.255 E(PLAN)=14.939 | ------------------------------------------------------------------------------- NBONDS: found 60839 intra-atom interactions NBONDS: found 60844 intra-atom interactions NBONDS: found 60823 intra-atom interactions NBONDS: found 60851 intra-atom interactions NBONDS: found 60899 intra-atom interactions NBONDS: found 60944 intra-atom interactions NBONDS: found 60937 intra-atom interactions --------------- step= 32500 at 16.25000 ps -------------------------------- | E(kin)+E(total)=874.996 E(kin)=609.146 temperature=301.857 | | Etotal =265.850 grad(E)=66.634 E(BOND)=216.074 E(ANGL)=331.197 | | E(DIHE)=0.000 E(IMPR)=91.920 E(VDW )=-287.442 E(ELEC)=-145.393 | | E(CDIH)=0.472 E(NOE )=41.921 E(PLAN)=17.099 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=886.170 E(kin)=605.540 temperature=300.070 | | Etotal =280.630 grad(E)=67.744 E(BOND)=224.309 E(ANGL)=342.969 | | E(DIHE)=0.000 E(IMPR)=87.982 E(VDW )=-286.093 E(ELEC)=-142.829 | | E(CDIH)=1.124 E(NOE )=37.341 E(PLAN)=15.828 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.361 E(kin)=12.018 temperature=5.955 | | Etotal =14.218 grad(E)=1.432 E(BOND)=10.101 E(ANGL)=11.704 | | E(DIHE)=0.000 E(IMPR)=6.142 E(VDW )=4.017 E(ELEC)=4.953 | | E(CDIH)=0.910 E(NOE )=4.486 E(PLAN)=1.760 | ------------------------------------------------------------------------------- --------------- averages for last 32500 steps ----------------------------- | E(kin)+E(total)=884.178 E(kin)=605.327 temperature=299.965 | | Etotal =278.851 grad(E)=66.992 E(BOND)=219.533 E(ANGL)=344.655 | | E(DIHE)=0.000 E(IMPR)=87.933 E(VDW )=-288.824 E(ELEC)=-140.987 | | E(CDIH)=1.204 E(NOE )=39.666 E(PLAN)=15.670 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 32500 steps ----------------------- | E(kin)+E(total)=14.120 E(kin)=13.377 temperature=6.629 | | Etotal =16.562 grad(E)=1.776 E(BOND)=11.424 E(ANGL)=12.337 | | E(DIHE)=0.000 E(IMPR)=6.552 E(VDW )=4.804 E(ELEC)=7.247 | | E(CDIH)=1.018 E(NOE )=5.940 E(PLAN)=2.016 | ------------------------------------------------------------------------------- NBONDS: found 60902 intra-atom interactions NBONDS: found 60834 intra-atom interactions NBONDS: found 60832 intra-atom interactions NBONDS: found 60779 intra-atom interactions NBONDS: found 60728 intra-atom interactions NBONDS: found 60692 intra-atom interactions NBONDS: found 60623 intra-atom interactions NBONDS: found 60616 intra-atom interactions NBONDS: found 60624 intra-atom interactions --------------- step= 32750 at 16.37500 ps -------------------------------- | E(kin)+E(total)=875.830 E(kin)=615.895 temperature=305.202 | | Etotal =259.935 grad(E)=66.424 E(BOND)=214.819 E(ANGL)=347.014 | | E(DIHE)=0.000 E(IMPR)=80.254 E(VDW )=-297.953 E(ELEC)=-145.663 | | E(CDIH)=0.871 E(NOE )=45.345 E(PLAN)=15.248 | ------------------------------------------------------------------------------- NBONDS: found 60621 intra-atom interactions NBONDS: found 60645 intra-atom interactions NBONDS: found 60723 intra-atom interactions NBONDS: found 60762 intra-atom interactions NBONDS: found 60816 intra-atom interactions NBONDS: found 60856 intra-atom interactions NBONDS: found 60871 intra-atom interactions NBONDS: found 60874 intra-atom interactions NBONDS: found 60892 intra-atom interactions NBONDS: found 60904 intra-atom interactions --------------- step= 33000 at 16.50000 ps -------------------------------- | E(kin)+E(total)=882.530 E(kin)=621.972 temperature=308.213 | | Etotal =260.559 grad(E)=64.962 E(BOND)=211.956 E(ANGL)=337.351 | | E(DIHE)=0.000 E(IMPR)=90.903 E(VDW )=-287.984 E(ELEC)=-147.319 | | E(CDIH)=2.822 E(NOE )=38.294 E(PLAN)=14.534 | ------------------------------------------------------------------------------- NBONDS: found 60923 intra-atom interactions NBONDS: found 60871 intra-atom interactions NBONDS: found 60845 intra-atom interactions NBONDS: found 60817 intra-atom interactions NBONDS: found 60789 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H6 " only 1.45 A apart NBONDS: found 60782 intra-atom interactions NBONDS: found 60818 intra-atom interactions NBONDS: found 60875 intra-atom interactions --------------- step= 33250 at 16.62500 ps -------------------------------- | E(kin)+E(total)=905.425 E(kin)=620.002 temperature=307.237 | | Etotal =285.423 grad(E)=68.636 E(BOND)=208.569 E(ANGL)=356.453 | | E(DIHE)=0.000 E(IMPR)=87.126 E(VDW )=-290.845 E(ELEC)=-137.295 | | E(CDIH)=0.069 E(NOE )=48.520 E(PLAN)=12.826 | ------------------------------------------------------------------------------- NBONDS: found 60897 intra-atom interactions NBONDS: found 60959 intra-atom interactions NBONDS: found 60929 intra-atom interactions NBONDS: found 60953 intra-atom interactions NBONDS: found 60963 intra-atom interactions NBONDS: found 60961 intra-atom interactions NBONDS: found 60920 intra-atom interactions --------------- step= 33500 at 16.75000 ps -------------------------------- | E(kin)+E(total)=886.328 E(kin)=595.885 temperature=295.286 | | Etotal =290.443 grad(E)=67.597 E(BOND)=227.163 E(ANGL)=352.147 | | E(DIHE)=0.000 E(IMPR)=91.022 E(VDW )=-292.039 E(ELEC)=-142.064 | | E(CDIH)=0.635 E(NOE )=39.250 E(PLAN)=14.329 | ------------------------------------------------------------------------------- NBONDS: found 60910 intra-atom interactions NBONDS: found 60895 intra-atom interactions NBONDS: found 60924 intra-atom interactions NBONDS: found 61076 intra-atom interactions NBONDS: found 60965 intra-atom interactions NBONDS: found 60913 intra-atom interactions --------------- step= 33750 at 16.87500 ps -------------------------------- | E(kin)+E(total)=899.635 E(kin)=602.735 temperature=298.680 | | Etotal =296.900 grad(E)=68.648 E(BOND)=223.173 E(ANGL)=352.043 | | E(DIHE)=0.000 E(IMPR)=92.975 E(VDW )=-283.769 E(ELEC)=-150.299 | | E(CDIH)=0.718 E(NOE )=45.175 E(PLAN)=16.883 | ------------------------------------------------------------------------------- NBONDS: found 60842 intra-atom interactions NBONDS: found 60749 intra-atom interactions NBONDS: found 60694 intra-atom interactions NBONDS: found 60656 intra-atom interactions NBONDS: found 60647 intra-atom interactions NBONDS: found 60647 intra-atom interactions NBONDS: found 60650 intra-atom interactions NBONDS: found 60714 intra-atom interactions --------------- step= 34000 at 17.00000 ps -------------------------------- | E(kin)+E(total)=894.272 E(kin)=619.801 temperature=307.138 | | Etotal =274.470 grad(E)=67.577 E(BOND)=216.790 E(ANGL)=343.476 | | E(DIHE)=0.000 E(IMPR)=89.335 E(VDW )=-287.902 E(ELEC)=-137.652 | | E(CDIH)=0.187 E(NOE )=34.423 E(PLAN)=15.814 | ------------------------------------------------------------------------------- NBONDS: found 60795 intra-atom interactions NBONDS: found 60869 intra-atom interactions NBONDS: found 60897 intra-atom interactions NBONDS: found 60926 intra-atom interactions NBONDS: found 60936 intra-atom interactions NBONDS: found 60945 intra-atom interactions NBONDS: found 60943 intra-atom interactions --------------- step= 34250 at 17.12500 ps -------------------------------- | E(kin)+E(total)=876.503 E(kin)=616.301 temperature=305.403 | | Etotal =260.202 grad(E)=67.688 E(BOND)=226.496 E(ANGL)=328.456 | | E(DIHE)=0.000 E(IMPR)=78.616 E(VDW )=-290.355 E(ELEC)=-144.793 | | E(CDIH)=0.135 E(NOE )=45.435 E(PLAN)=16.211 | ------------------------------------------------------------------------------- NBONDS: found 60983 intra-atom interactions NBONDS: found 60984 intra-atom interactions NBONDS: found 60954 intra-atom interactions NBONDS: found 60946 intra-atom interactions NBONDS: found 60927 intra-atom interactions NBONDS: found 60975 intra-atom interactions NBONDS: found 61033 intra-atom interactions NBONDS: found 61059 intra-atom interactions --------------- step= 34500 at 17.25000 ps -------------------------------- | E(kin)+E(total)=886.482 E(kin)=599.834 temperature=297.243 | | Etotal =286.648 grad(E)=69.425 E(BOND)=236.316 E(ANGL)=350.738 | | E(DIHE)=0.000 E(IMPR)=87.227 E(VDW )=-287.334 E(ELEC)=-146.238 | | E(CDIH)=1.905 E(NOE )=30.120 E(PLAN)=13.914 | ------------------------------------------------------------------------------- NBONDS: found 61224 intra-atom interactions NBONDS: found 61459 intra-atom interactions NBONDS: found 61550 intra-atom interactions NBONDS: found 61627 intra-atom interactions NBONDS: found 61636 intra-atom interactions --------------- step= 34750 at 17.37500 ps -------------------------------- | E(kin)+E(total)=885.275 E(kin)=579.919 temperature=287.374 | | Etotal =305.356 grad(E)=68.134 E(BOND)=232.310 E(ANGL)=363.583 | | E(DIHE)=0.000 E(IMPR)=85.373 E(VDW )=-290.138 E(ELEC)=-141.136 | | E(CDIH)=3.010 E(NOE )=37.751 E(PLAN)=14.602 | ------------------------------------------------------------------------------- NBONDS: found 61620 intra-atom interactions NBONDS: found 61610 intra-atom interactions NBONDS: found 61619 intra-atom interactions NBONDS: found 61518 intra-atom interactions NBONDS: found 61433 intra-atom interactions NBONDS: found 61327 intra-atom interactions NBONDS: found 61299 intra-atom interactions --------------- step= 35000 at 17.50000 ps -------------------------------- | E(kin)+E(total)=885.835 E(kin)=610.533 temperature=302.545 | | Etotal =275.302 grad(E)=68.180 E(BOND)=218.857 E(ANGL)=349.831 | | E(DIHE)=0.000 E(IMPR)=79.496 E(VDW )=-290.743 E(ELEC)=-132.206 | | E(CDIH)=0.327 E(NOE )=33.686 E(PLAN)=16.053 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=886.738 E(kin)=605.434 temperature=300.018 | | Etotal =281.304 grad(E)=67.984 E(BOND)=224.313 E(ANGL)=343.567 | | E(DIHE)=0.000 E(IMPR)=88.654 E(VDW )=-288.645 E(ELEC)=-142.551 | | E(CDIH)=1.169 E(NOE )=39.170 E(PLAN)=15.627 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=7.450 E(kin)=12.327 temperature=6.108 | | Etotal =13.928 grad(E)=1.413 E(BOND)=9.589 E(ANGL)=10.697 | | E(DIHE)=0.000 E(IMPR)=5.990 E(VDW )=3.393 E(ELEC)=4.247 | | E(CDIH)=0.947 E(NOE )=5.324 E(PLAN)=1.517 | ------------------------------------------------------------------------------- --------------- averages for last 35000 steps ----------------------------- | E(kin)+E(total)=884.361 E(kin)=605.335 temperature=299.969 | | Etotal =279.026 grad(E)=67.063 E(BOND)=219.875 E(ANGL)=344.577 | | E(DIHE)=0.000 E(IMPR)=87.985 E(VDW )=-288.811 E(ELEC)=-141.099 | | E(CDIH)=1.202 E(NOE )=39.631 E(PLAN)=15.667 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 35000 steps ----------------------- | E(kin)+E(total)=13.767 E(kin)=13.305 temperature=6.593 | | Etotal =16.400 grad(E)=1.771 E(BOND)=11.370 E(ANGL)=12.231 | | E(DIHE)=0.000 E(IMPR)=6.516 E(VDW )=4.718 E(ELEC)=7.086 | | E(CDIH)=1.013 E(NOE )=5.899 E(PLAN)=1.985 | ------------------------------------------------------------------------------- NBONDS: found 61219 intra-atom interactions NBONDS: found 61228 intra-atom interactions NBONDS: found 61243 intra-atom interactions NBONDS: found 61235 intra-atom interactions NBONDS: found 61219 intra-atom interactions NBONDS: found 61242 intra-atom interactions NBONDS: found 61254 intra-atom interactions NBONDS: found 61197 intra-atom interactions --------------- step= 35250 at 17.62500 ps -------------------------------- | E(kin)+E(total)=882.796 E(kin)=607.349 temperature=300.967 | | Etotal =275.446 grad(E)=67.690 E(BOND)=220.074 E(ANGL)=341.062 | | E(DIHE)=0.000 E(IMPR)=95.455 E(VDW )=-288.337 E(ELEC)=-138.590 | | E(CDIH)=0.073 E(NOE )=26.670 E(PLAN)=19.040 | ------------------------------------------------------------------------------- NBONDS: found 61139 intra-atom interactions NBONDS: found 61125 intra-atom interactions NBONDS: found 61040 intra-atom interactions NBONDS: found 61076 intra-atom interactions NBONDS: found 60975 intra-atom interactions NBONDS: found 60865 intra-atom interactions NBONDS: found 60797 intra-atom interactions --------------- step= 35500 at 17.75000 ps -------------------------------- | E(kin)+E(total)=893.216 E(kin)=620.672 temperature=307.569 | | Etotal =272.544 grad(E)=66.154 E(BOND)=222.222 E(ANGL)=331.538 | | E(DIHE)=0.000 E(IMPR)=89.602 E(VDW )=-277.644 E(ELEC)=-142.126 | | E(CDIH)=0.596 E(NOE )=30.486 E(PLAN)=17.870 | ------------------------------------------------------------------------------- NBONDS: found 60768 intra-atom interactions NBONDS: found 60709 intra-atom interactions NBONDS: found 60649 intra-atom interactions NBONDS: found 60607 intra-atom interactions NBONDS: found 60611 intra-atom interactions NBONDS: found 60575 intra-atom interactions NBONDS: found 60633 intra-atom interactions NBONDS: found 60688 intra-atom interactions --------------- step= 35750 at 17.87500 ps -------------------------------- | E(kin)+E(total)=877.619 E(kin)=598.990 temperature=296.825 | | Etotal =278.629 grad(E)=69.548 E(BOND)=228.664 E(ANGL)=330.716 | | E(DIHE)=0.000 E(IMPR)=88.612 E(VDW )=-281.008 E(ELEC)=-144.132 | | E(CDIH)=2.638 E(NOE )=36.859 E(PLAN)=16.279 | ------------------------------------------------------------------------------- NBONDS: found 60779 intra-atom interactions NBONDS: found 60788 intra-atom interactions NBONDS: found 60892 intra-atom interactions NBONDS: found 60990 intra-atom interactions NBONDS: found 60942 intra-atom interactions --------------- step= 36000 at 18.00000 ps -------------------------------- | E(kin)+E(total)=882.324 E(kin)=624.246 temperature=309.340 | | Etotal =258.079 grad(E)=67.526 E(BOND)=203.016 E(ANGL)=335.087 | | E(DIHE)=0.000 E(IMPR)=94.823 E(VDW )=-278.702 E(ELEC)=-148.533 | | E(CDIH)=5.772 E(NOE )=29.290 E(PLAN)=17.325 | ------------------------------------------------------------------------------- NBONDS: found 61087 intra-atom interactions NBONDS: found 61101 intra-atom interactions NBONDS: found 61113 intra-atom interactions NBONDS: found 61114 intra-atom interactions NBONDS: found 61043 intra-atom interactions NBONDS: found 61017 intra-atom interactions --------------- step= 36250 at 18.12500 ps -------------------------------- | E(kin)+E(total)=880.402 E(kin)=594.514 temperature=294.607 | | Etotal =285.887 grad(E)=67.792 E(BOND)=221.204 E(ANGL)=338.434 | | E(DIHE)=0.000 E(IMPR)=105.414 E(VDW )=-282.379 E(ELEC)=-143.296 | | E(CDIH)=0.000 E(NOE )=32.741 E(PLAN)=13.770 | ------------------------------------------------------------------------------- NBONDS: found 61018 intra-atom interactions NBONDS: found 60980 intra-atom interactions NBONDS: found 60969 intra-atom interactions NBONDS: found 61094 intra-atom interactions --------------- step= 36500 at 18.25000 ps -------------------------------- | E(kin)+E(total)=880.936 E(kin)=604.487 temperature=299.548 | | Etotal =276.450 grad(E)=66.888 E(BOND)=229.419 E(ANGL)=326.138 | | E(DIHE)=0.000 E(IMPR)=86.281 E(VDW )=-281.013 E(ELEC)=-144.966 | | E(CDIH)=0.743 E(NOE )=42.642 E(PLAN)=17.206 | ------------------------------------------------------------------------------- NBONDS: found 61133 intra-atom interactions NBONDS: found 61175 intra-atom interactions NBONDS: found 61183 intra-atom interactions NBONDS: found 61169 intra-atom interactions NBONDS: found 61164 intra-atom interactions NBONDS: found 61143 intra-atom interactions NBONDS: found 61119 intra-atom interactions NBONDS: found 61123 intra-atom interactions --------------- step= 36750 at 18.37500 ps -------------------------------- | E(kin)+E(total)=906.123 E(kin)=614.034 temperature=304.279 | | Etotal =292.089 grad(E)=66.664 E(BOND)=228.516 E(ANGL)=346.326 | | E(DIHE)=0.000 E(IMPR)=93.672 E(VDW )=-288.024 E(ELEC)=-139.830 | | E(CDIH)=4.132 E(NOE )=28.542 E(PLAN)=18.756 | ------------------------------------------------------------------------------- NBONDS: found 61069 intra-atom interactions NBONDS: found 61026 intra-atom interactions NBONDS: found 60996 intra-atom interactions NBONDS: found 61032 intra-atom interactions NBONDS: found 61168 intra-atom interactions --------------- step= 37000 at 18.50000 ps -------------------------------- | E(kin)+E(total)=894.032 E(kin)=635.447 temperature=314.891 | | Etotal =258.585 grad(E)=66.679 E(BOND)=220.514 E(ANGL)=325.778 | | E(DIHE)=0.000 E(IMPR)=89.890 E(VDW )=-285.971 E(ELEC)=-145.635 | | E(CDIH)=1.178 E(NOE )=38.044 E(PLAN)=14.786 | ------------------------------------------------------------------------------- NBONDS: found 61132 intra-atom interactions NBONDS: found 61245 intra-atom interactions NBONDS: found 61213 intra-atom interactions NBONDS: found 61199 intra-atom interactions NBONDS: found 61117 intra-atom interactions --------------- step= 37250 at 18.62500 ps -------------------------------- | E(kin)+E(total)=883.949 E(kin)=622.778 temperature=308.612 | | Etotal =261.172 grad(E)=67.701 E(BOND)=219.183 E(ANGL)=334.195 | | E(DIHE)=0.000 E(IMPR)=76.870 E(VDW )=-281.121 E(ELEC)=-139.693 | | E(CDIH)=0.664 E(NOE )=34.218 E(PLAN)=16.856 | ------------------------------------------------------------------------------- NBONDS: found 60970 intra-atom interactions NBONDS: found 61022 intra-atom interactions NBONDS: found 60939 intra-atom interactions NBONDS: found 60991 intra-atom interactions NBONDS: found 61060 intra-atom interactions NBONDS: found 61139 intra-atom interactions NBONDS: found 61242 intra-atom interactions --------------- step= 37500 at 18.75000 ps -------------------------------- | E(kin)+E(total)=889.610 E(kin)=618.741 temperature=306.612 | | Etotal =270.869 grad(E)=68.559 E(BOND)=205.378 E(ANGL)=329.698 | | E(DIHE)=0.000 E(IMPR)=100.027 E(VDW )=-281.295 E(ELEC)=-149.957 | | E(CDIH)=0.618 E(NOE )=48.802 E(PLAN)=17.599 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=886.684 E(kin)=605.479 temperature=300.040 | | Etotal =281.205 grad(E)=68.114 E(BOND)=221.871 E(ANGL)=342.058 | | E(DIHE)=0.000 E(IMPR)=90.685 E(VDW )=-283.862 E(ELEC)=-142.144 | | E(CDIH)=1.064 E(NOE )=35.817 E(PLAN)=15.716 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=7.604 E(kin)=13.076 temperature=6.480 | | Etotal =14.700 grad(E)=1.366 E(BOND)=10.375 E(ANGL)=11.604 | | E(DIHE)=0.000 E(IMPR)=6.798 E(VDW )=4.384 E(ELEC)=4.433 | | E(CDIH)=0.987 E(NOE )=4.800 E(PLAN)=1.906 | ------------------------------------------------------------------------------- --------------- averages for last 37500 steps ----------------------------- | E(kin)+E(total)=884.516 E(kin)=605.344 temperature=299.974 | | Etotal =279.172 grad(E)=67.133 E(BOND)=220.008 E(ANGL)=344.409 | | E(DIHE)=0.000 E(IMPR)=88.165 E(VDW )=-288.481 E(ELEC)=-141.168 | | E(CDIH)=1.193 E(NOE )=39.377 E(PLAN)=15.671 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 37500 steps ----------------------- | E(kin)+E(total)=13.457 E(kin)=13.290 temperature=6.586 | | Etotal =16.302 grad(E)=1.767 E(BOND)=11.317 E(ANGL)=12.206 | | E(DIHE)=0.000 E(IMPR)=6.570 E(VDW )=4.856 E(ELEC)=6.946 | | E(CDIH)=1.012 E(NOE )=5.909 E(PLAN)=1.980 | ------------------------------------------------------------------------------- NBONDS: found 61343 intra-atom interactions NBONDS: found 61311 intra-atom interactions NBONDS: found 61401 intra-atom interactions NBONDS: found 61368 intra-atom interactions NBONDS: found 61280 intra-atom interactions NBONDS: found 61178 intra-atom interactions --------------- step= 37750 at 18.87500 ps -------------------------------- | E(kin)+E(total)=870.981 E(kin)=606.533 temperature=300.562 | | Etotal =264.448 grad(E)=68.520 E(BOND)=213.119 E(ANGL)=344.256 | | E(DIHE)=0.000 E(IMPR)=89.606 E(VDW )=-288.781 E(ELEC)=-143.715 | | E(CDIH)=0.771 E(NOE )=37.958 E(PLAN)=11.233 | ------------------------------------------------------------------------------- NBONDS: found 61095 intra-atom interactions NBONDS: found 61016 intra-atom interactions NBONDS: found 60876 intra-atom interactions NBONDS: found 60859 intra-atom interactions NBONDS: found 60885 intra-atom interactions NBONDS: found 60953 intra-atom interactions NBONDS: found 61027 intra-atom interactions --------------- step= 38000 at 19.00000 ps -------------------------------- | E(kin)+E(total)=886.480 E(kin)=618.455 temperature=306.470 | | Etotal =268.025 grad(E)=69.178 E(BOND)=211.781 E(ANGL)=346.199 | | E(DIHE)=0.000 E(IMPR)=84.261 E(VDW )=-286.262 E(ELEC)=-149.886 | | E(CDIH)=1.664 E(NOE )=44.368 E(PLAN)=15.901 | ------------------------------------------------------------------------------- NBONDS: found 61097 intra-atom interactions NBONDS: found 61144 intra-atom interactions NBONDS: found 61165 intra-atom interactions NBONDS: found 61152 intra-atom interactions NBONDS: found 61061 intra-atom interactions NBONDS: found 61010 intra-atom interactions --------------- step= 38250 at 19.12500 ps -------------------------------- | E(kin)+E(total)=870.685 E(kin)=613.829 temperature=304.178 | | Etotal =256.855 grad(E)=67.543 E(BOND)=210.693 E(ANGL)=334.321 | | E(DIHE)=0.000 E(IMPR)=84.409 E(VDW )=-284.886 E(ELEC)=-141.518 | | E(CDIH)=2.283 E(NOE )=38.698 E(PLAN)=12.857 | ------------------------------------------------------------------------------- NBONDS: found 60945 intra-atom interactions NBONDS: found 60880 intra-atom interactions NBONDS: found 60855 intra-atom interactions NBONDS: found 60809 intra-atom interactions NBONDS: found 60799 intra-atom interactions NBONDS: found 60770 intra-atom interactions NBONDS: found 60644 intra-atom interactions --------------- step= 38500 at 19.25000 ps -------------------------------- | E(kin)+E(total)=899.780 E(kin)=638.634 temperature=316.470 | | Etotal =261.146 grad(E)=69.302 E(BOND)=214.751 E(ANGL)=334.231 | | E(DIHE)=0.000 E(IMPR)=82.303 E(VDW )=-287.392 E(ELEC)=-140.448 | | E(CDIH)=1.446 E(NOE )=42.279 E(PLAN)=13.976 | ------------------------------------------------------------------------------- NBONDS: found 60614 intra-atom interactions NBONDS: found 60647 intra-atom interactions NBONDS: found 60603 intra-atom interactions NBONDS: found 60608 intra-atom interactions NBONDS: found 60621 intra-atom interactions NBONDS: found 60640 intra-atom interactions --------------- step= 38750 at 19.37500 ps -------------------------------- | E(kin)+E(total)=894.199 E(kin)=614.653 temperature=304.586 | | Etotal =279.546 grad(E)=66.261 E(BOND)=225.791 E(ANGL)=339.590 | | E(DIHE)=0.000 E(IMPR)=87.081 E(VDW )=-279.498 E(ELEC)=-147.932 | | E(CDIH)=1.993 E(NOE )=37.466 E(PLAN)=15.055 | ------------------------------------------------------------------------------- NBONDS: found 60563 intra-atom interactions NBONDS: found 60517 intra-atom interactions NBONDS: found 60516 intra-atom interactions NBONDS: found 60452 intra-atom interactions NBONDS: found 60482 intra-atom interactions NBONDS: found 60389 intra-atom interactions NBONDS: found 60352 intra-atom interactions --------------- step= 39000 at 19.50000 ps -------------------------------- | E(kin)+E(total)=894.588 E(kin)=601.469 temperature=298.053 | | Etotal =293.119 grad(E)=68.164 E(BOND)=220.523 E(ANGL)=355.369 | | E(DIHE)=0.000 E(IMPR)=91.600 E(VDW )=-281.672 E(ELEC)=-144.004 | | E(CDIH)=0.708 E(NOE )=32.476 E(PLAN)=18.121 | ------------------------------------------------------------------------------- NBONDS: found 60359 intra-atom interactions NBONDS: found 60388 intra-atom interactions NBONDS: found 60433 intra-atom interactions NBONDS: found 60484 intra-atom interactions NBONDS: found 60541 intra-atom interactions NBONDS: found 60593 intra-atom interactions NBONDS: found 60601 intra-atom interactions NBONDS: found 60547 intra-atom interactions --------------- step= 39250 at 19.62500 ps -------------------------------- | E(kin)+E(total)=872.411 E(kin)=631.393 temperature=312.882 | | Etotal =241.018 grad(E)=65.575 E(BOND)=203.474 E(ANGL)=333.359 | | E(DIHE)=0.000 E(IMPR)=77.000 E(VDW )=-284.857 E(ELEC)=-141.928 | | E(CDIH)=0.045 E(NOE )=36.436 E(PLAN)=17.489 | ------------------------------------------------------------------------------- NBONDS: found 60497 intra-atom interactions NBONDS: found 60414 intra-atom interactions NBONDS: found 60352 intra-atom interactions NBONDS: found 60334 intra-atom interactions NBONDS: found 60353 intra-atom interactions NBONDS: found 60299 intra-atom interactions --------------- step= 39500 at 19.75000 ps -------------------------------- | E(kin)+E(total)=864.171 E(kin)=611.402 temperature=302.975 | | Etotal =252.769 grad(E)=65.309 E(BOND)=208.564 E(ANGL)=337.062 | | E(DIHE)=0.000 E(IMPR)=82.553 E(VDW )=-279.867 E(ELEC)=-147.165 | | E(CDIH)=0.046 E(NOE )=36.537 E(PLAN)=15.039 | ------------------------------------------------------------------------------- NBONDS: found 60345 intra-atom interactions NBONDS: found 60378 intra-atom interactions NBONDS: found 60404 intra-atom interactions NBONDS: found 60445 intra-atom interactions NBONDS: found 60465 intra-atom interactions --------------- step= 39750 at 19.87500 ps -------------------------------- | E(kin)+E(total)=887.249 E(kin)=593.088 temperature=293.900 | | Etotal =294.161 grad(E)=68.277 E(BOND)=237.881 E(ANGL)=344.573 | | E(DIHE)=0.000 E(IMPR)=85.116 E(VDW )=-282.261 E(ELEC)=-147.404 | | E(CDIH)=0.962 E(NOE )=42.225 E(PLAN)=13.070 | ------------------------------------------------------------------------------- NBONDS: found 60543 intra-atom interactions NBONDS: found 60614 intra-atom interactions NBONDS: found 60659 intra-atom interactions NBONDS: found 60722 intra-atom interactions NBONDS: found 60753 intra-atom interactions NBONDS: found 60702 intra-atom interactions NBONDS: found 60718 intra-atom interactions --------------- step= 40000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=885.747 E(kin)=614.813 temperature=304.665 | | Etotal =270.934 grad(E)=68.430 E(BOND)=226.561 E(ANGL)=328.183 | | E(DIHE)=0.000 E(IMPR)=86.207 E(VDW )=-281.854 E(ELEC)=-146.194 | | E(CDIH)=0.036 E(NOE )=40.293 E(PLAN)=17.702 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=882.767 E(kin)=605.507 temperature=300.054 | | Etotal =277.259 grad(E)=68.269 E(BOND)=221.522 E(ANGL)=342.310 | | E(DIHE)=0.000 E(IMPR)=87.779 E(VDW )=-281.982 E(ELEC)=-145.403 | | E(CDIH)=1.048 E(NOE )=36.451 E(PLAN)=15.535 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.296 E(kin)=13.247 temperature=6.564 | | Etotal =15.735 grad(E)=1.430 E(BOND)=10.089 E(ANGL)=11.597 | | E(DIHE)=0.000 E(IMPR)=6.402 E(VDW )=3.786 E(ELEC)=4.879 | | E(CDIH)=0.889 E(NOE )=4.330 E(PLAN)=1.767 | ------------------------------------------------------------------------------- --------------- averages for last 40000 steps ----------------------------- | E(kin)+E(total)=884.407 E(kin)=605.354 temperature=299.979 | | Etotal =279.052 grad(E)=67.204 E(BOND)=220.102 E(ANGL)=344.278 | | E(DIHE)=0.000 E(IMPR)=88.141 E(VDW )=-288.075 E(ELEC)=-141.433 | | E(CDIH)=1.184 E(NOE )=39.194 E(PLAN)=15.662 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 40000 steps ----------------------- | E(kin)+E(total)=13.242 E(kin)=13.287 temperature=6.584 | | Etotal =16.273 grad(E)=1.769 E(BOND)=11.250 E(ANGL)=12.179 | | E(DIHE)=0.000 E(IMPR)=6.560 E(VDW )=5.047 E(ELEC)=6.912 | | E(CDIH)=1.005 E(NOE )=5.866 E(PLAN)=1.967 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.04603 0.00026 0.00558 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 21:56:07 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 61274 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-298.770 grad(E)=5.035 E(BOND)=9.736 E(ANGL)=98.332 | | E(DIHE)=0.000 E(IMPR)=12.701 E(VDW )=-296.759 E(ELEC)=-143.914 | | E(CDIH)=0.046 E(NOE )=7.750 E(PLAN)=13.338 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-319.559 grad(E)=3.391 E(BOND)=6.122 E(ANGL)=85.272 | | E(DIHE)=0.000 E(IMPR)=12.039 E(VDW )=-297.599 E(ELEC)=-146.019 | | E(CDIH)=0.056 E(NOE )=8.168 E(PLAN)=12.402 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0001 ----------------------- | Etotal =-325.298 grad(E)=2.215 E(BOND)=5.679 E(ANGL)=83.673 | | E(DIHE)=0.000 E(IMPR)=11.126 E(VDW )=-297.993 E(ELEC)=-148.575 | | E(CDIH)=0.079 E(NOE )=8.926 E(PLAN)=11.788 | ------------------------------------------------------------------------------- NBONDS: found 61260 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-328.199 grad(E)=1.551 E(BOND)=6.025 E(ANGL)=82.814 | | E(DIHE)=0.000 E(IMPR)=10.955 E(VDW )=-297.799 E(ELEC)=-151.031 | | E(CDIH)=0.049 E(NOE )=9.522 E(PLAN)=11.266 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =-329.844 grad(E)=0.835 E(BOND)=5.769 E(ANGL)=82.069 | | E(DIHE)=0.000 E(IMPR)=11.080 E(VDW )=-297.911 E(ELEC)=-152.481 | | E(CDIH)=0.067 E(NOE )=10.560 E(PLAN)=11.003 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-330.862 grad(E)=1.046 E(BOND)=5.579 E(ANGL)=82.408 | | E(DIHE)=0.000 E(IMPR)=11.126 E(VDW )=-297.685 E(ELEC)=-153.859 | | E(CDIH)=0.099 E(NOE )=10.497 E(PLAN)=10.974 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0001 ----------------------- | Etotal =-331.807 grad(E)=0.843 E(BOND)=5.588 E(ANGL)=82.102 | | E(DIHE)=0.000 E(IMPR)=11.222 E(VDW )=-297.334 E(ELEC)=-155.266 | | E(CDIH)=0.107 E(NOE )=10.700 E(PLAN)=11.073 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-332.491 grad(E)=0.733 E(BOND)=5.621 E(ANGL)=81.751 | | E(DIHE)=0.000 E(IMPR)=11.333 E(VDW )=-296.910 E(ELEC)=-156.322 | | E(CDIH)=0.096 E(NOE )=10.726 E(PLAN)=11.215 | ------------------------------------------------------------------------------- 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 $RMS_BOND set to 0.190379E-02 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 0.000000E+00 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.644 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 0.644033 (real) X-PLOR>evaluate ($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 $V_DIHE set to 0.000000E+00 (real) X-PLOR>print threshold=5 impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.328 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 0.328110 (real) X-PLOR>evaluate ($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 $RMS_NOE set to 0.107509E-01 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 0 RMS deviation= 0.044 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.439929E-01 (real) X-PLOR>evaluate ($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 5.62076, angle 81.751, dihedral 0, improper 11.3325, NOE 10.726, c-dihedral 9.574263E-02, planar 11.2148, VdW -296.91, elec -156.322, total -332.491 RMSD: bond 1.903787E-03, angle 0.644033, dihedral 0, improper 0.32811, NOE 1.07509E-02, c-dihedral 4.399287E-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= 2802.9470 s X-PLOR: entry time at 21:55:37 17-Aug-96 X-PLOR: exit time at 22:42:41 17-Aug-96