X-PLOR: V3.840 user: on: Alpha/OSF at: 17-Aug-96 03:43:04 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=20904.2679748535 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:16-Aug-96 18:33:46 created by user: COOR>ATOM 1 P GUA A 1 -5.625 11.142 -1.134 1.00 0.00 A COOR>ATOM 2 O1P GUA A 1 -6.228 12.146 -2.048 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 60181 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-256.370 grad(E)=3.570 E(BOND)=6.585 E(ANGL)=77.676 | | E(DIHE)=0.000 E(IMPR)=13.626 E(VDW )=-273.506 E(ELEC)=-101.145 | | E(CDIH)=0.050 E(NOE )=11.259 E(PLAN)=9.085 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-268.427 grad(E)=2.222 E(BOND)=6.078 E(ANGL)=77.642 | | E(DIHE)=0.000 E(IMPR)=11.344 E(VDW )=-282.079 E(ELEC)=-102.905 | | E(CDIH)=0.022 E(NOE )=10.792 E(PLAN)=10.679 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =-274.970 grad(E)=2.526 E(BOND)=5.205 E(ANGL)=75.489 | | E(DIHE)=0.000 E(IMPR)=11.923 E(VDW )=-283.322 E(ELEC)=-104.920 | | E(CDIH)=0.012 E(NOE )=9.817 E(PLAN)=10.827 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-280.062 grad(E)=1.652 E(BOND)=5.493 E(ANGL)=75.814 | | E(DIHE)=0.000 E(IMPR)=11.604 E(VDW )=-286.151 E(ELEC)=-108.751 | | E(CDIH)=0.050 E(NOE )=10.971 E(PLAN)=10.908 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =-283.480 grad(E)=1.688 E(BOND)=5.628 E(ANGL)=75.668 | | E(DIHE)=0.000 E(IMPR)=11.744 E(VDW )=-286.662 E(ELEC)=-111.906 | | E(CDIH)=0.093 E(NOE )=10.978 E(PLAN)=10.978 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-286.671 grad(E)=1.198 E(BOND)=6.344 E(ANGL)=76.679 | | E(DIHE)=0.000 E(IMPR)=11.519 E(VDW )=-287.530 E(ELEC)=-117.041 | | E(CDIH)=0.087 E(NOE )=11.848 E(PLAN)=11.424 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =-289.486 grad(E)=1.701 E(BOND)=6.271 E(ANGL)=77.266 | | E(DIHE)=0.000 E(IMPR)=11.805 E(VDW )=-287.060 E(ELEC)=-121.592 | | E(CDIH)=0.091 E(NOE )=12.044 E(PLAN)=11.689 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-292.018 grad(E)=1.638 E(BOND)=6.269 E(ANGL)=77.559 | | E(DIHE)=0.000 E(IMPR)=12.628 E(VDW )=-287.062 E(ELEC)=-125.286 | | E(CDIH)=0.061 E(NOE )=11.958 E(PLAN)=11.856 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR>! Constant temperature SA X-PLOR> X-PLOR>vector do (fbeta=100) (all) ! Coupling to heat bath. SELRPN: 677 atoms have been selected out of 677 X-PLOR>dynamics verlet DYNAmics> iasvel=maxwell DYNAmics> firsttemperature=$t DYNAmics> tbath=$t DYNAmics> tcoup=true DYNAmics> nstep=$steps DYNAmics> timestep=$timestep DYNAmics> nprint=250 DYNAmics> iprfrq=2500 DYNAmics> trajectory=refine.tra DYNAmics> nsavc=200 ! Save trajectory to file. DYNAmics>end ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/refine.tra opened. DYNAMC: number of degrees of freedom= 2031 ASSVEL: velocities assigned at 300.0000 K, SEED= 0.149845810E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.06865 -0.02406 0.03210 velocity [A/ps] : -0.00514 0.05237 0.03792 ang. mom. [amu A/ps] : -724.65332 16179.94941 -16215.02708 kin. ener. [Kcal/mol] : 0.03391 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.06865 -0.02406 0.03210 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)=268.858 E(kin)=560.875 temperature=277.937 | | Etotal =-292.018 grad(E)=1.638 E(BOND)=6.269 E(ANGL)=77.559 | | E(DIHE)=0.000 E(IMPR)=12.628 E(VDW )=-287.062 E(ELEC)=-125.286 | | E(CDIH)=0.061 E(NOE )=11.958 E(PLAN)=11.856 | ------------------------------------------------------------------------------- NBONDS: found 60560 intra-atom interactions NBONDS: found 60522 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H3' " only 1.44 A apart NBONDS: found 60537 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H3' " only 1.41 A apart NBONDS: found 60493 intra-atom interactions NBONDS: found 60467 intra-atom interactions NBONDS: found 60450 intra-atom interactions NBONDS: found 60467 intra-atom interactions NBONDS: found 60473 intra-atom interactions WRITEC: CORD sets starting from step 200 are written every 200 steps WRITEC: where 677 atoms are "free" NBONDS: found 60485 intra-atom interactions NBONDS: found 60498 intra-atom interactions --------------- step= 250 at 0.12500 ps -------------------------------- | E(kin)+E(total)=877.208 E(kin)=607.370 temperature=300.977 | | Etotal =269.838 grad(E)=62.451 E(BOND)=182.544 E(ANGL)=339.936 | | E(DIHE)=0.000 E(IMPR)=73.101 E(VDW )=-268.517 E(ELEC)=-115.609 | | E(CDIH)=1.763 E(NOE )=40.742 E(PLAN)=15.878 | ------------------------------------------------------------------------------- NBONDS: found 60471 intra-atom interactions NBONDS: found 60503 intra-atom interactions NBONDS: found 60539 intra-atom interactions NBONDS: found 60623 intra-atom interactions NBONDS: found 60669 intra-atom interactions NBONDS: found 60713 intra-atom interactions NBONDS: found 60748 intra-atom interactions NBONDS: found 60754 intra-atom interactions NBONDS: found 60745 intra-atom interactions NBONDS: found 60737 intra-atom interactions NBONDS: found 60715 intra-atom interactions --------------- step= 500 at 0.25000 ps -------------------------------- | E(kin)+E(total)=880.592 E(kin)=603.446 temperature=299.033 | | Etotal =277.146 grad(E)=63.822 E(BOND)=179.418 E(ANGL)=346.866 | | E(DIHE)=0.000 E(IMPR)=85.190 E(VDW )=-273.050 E(ELEC)=-131.278 | | E(CDIH)=0.803 E(NOE )=50.394 E(PLAN)=18.804 | ------------------------------------------------------------------------------- NBONDS: found 60532 intra-atom interactions NBONDS: found 60377 intra-atom interactions NBONDS: found 60255 intra-atom interactions NBONDS: found 60182 intra-atom interactions NBONDS: found 60192 intra-atom interactions NBONDS: found 60185 intra-atom interactions NBONDS: found 60202 intra-atom interactions NBONDS: found 60223 intra-atom interactions NBONDS: found 60249 intra-atom interactions NBONDS: found 60311 intra-atom interactions --------------- step= 750 at 0.37500 ps -------------------------------- | E(kin)+E(total)=919.299 E(kin)=602.860 temperature=298.742 | | Etotal =316.439 grad(E)=64.464 E(BOND)=193.441 E(ANGL)=357.154 | | E(DIHE)=0.000 E(IMPR)=91.566 E(VDW )=-281.534 E(ELEC)=-118.880 | | E(CDIH)=0.811 E(NOE )=55.669 E(PLAN)=18.212 | ------------------------------------------------------------------------------- NBONDS: found 60399 intra-atom interactions NBONDS: found 60412 intra-atom interactions NBONDS: found 60475 intra-atom interactions NBONDS: found 60478 intra-atom interactions NBONDS: found 60536 intra-atom interactions NBONDS: found 60606 intra-atom interactions NBONDS: found 60704 intra-atom interactions NBONDS: found 60733 intra-atom interactions --------------- step= 1000 at 0.50000 ps -------------------------------- | E(kin)+E(total)=902.352 E(kin)=589.262 temperature=292.004 | | Etotal =313.090 grad(E)=63.883 E(BOND)=213.106 E(ANGL)=357.493 | | E(DIHE)=0.000 E(IMPR)=82.764 E(VDW )=-282.610 E(ELEC)=-119.600 | | E(CDIH)=4.811 E(NOE )=41.634 E(PLAN)=15.493 | ------------------------------------------------------------------------------- NBONDS: found 60787 intra-atom interactions NBONDS: found 60852 intra-atom interactions NBONDS: found 60950 intra-atom interactions NBONDS: found 61049 intra-atom interactions NBONDS: found 61059 intra-atom interactions NBONDS: found 61076 intra-atom interactions NBONDS: found 61115 intra-atom interactions NBONDS: found 61124 intra-atom interactions NBONDS: found 61058 intra-atom interactions NBONDS: found 61019 intra-atom interactions --------------- step= 1250 at 0.62500 ps -------------------------------- | E(kin)+E(total)=876.435 E(kin)=603.070 temperature=298.847 | | Etotal =273.364 grad(E)=62.492 E(BOND)=195.583 E(ANGL)=333.927 | | E(DIHE)=0.000 E(IMPR)=80.136 E(VDW )=-263.628 E(ELEC)=-131.288 | | E(CDIH)=2.316 E(NOE )=38.835 E(PLAN)=17.484 | ------------------------------------------------------------------------------- NBONDS: found 60924 intra-atom interactions NBONDS: found 60930 intra-atom interactions NBONDS: found 60904 intra-atom interactions NBONDS: found 60924 intra-atom interactions %atoms "A -8 -CYT -HO2'" and "A -9 -URI -H5' " only 1.43 A apart NBONDS: found 60877 intra-atom interactions NBONDS: found 60952 intra-atom interactions NBONDS: found 61006 intra-atom interactions NBONDS: found 61034 intra-atom interactions NBONDS: found 61103 intra-atom interactions NBONDS: found 61142 intra-atom interactions NBONDS: found 61257 intra-atom interactions --------------- step= 1500 at 0.75000 ps -------------------------------- | E(kin)+E(total)=882.600 E(kin)=605.142 temperature=299.873 | | Etotal =277.458 grad(E)=64.383 E(BOND)=196.428 E(ANGL)=350.694 | | E(DIHE)=0.000 E(IMPR)=79.324 E(VDW )=-272.259 E(ELEC)=-138.555 | | E(CDIH)=0.442 E(NOE )=44.560 E(PLAN)=16.824 | ------------------------------------------------------------------------------- NBONDS: found 61293 intra-atom interactions NBONDS: found 61309 intra-atom interactions NBONDS: found 61389 intra-atom interactions NBONDS: found 61405 intra-atom interactions NBONDS: found 61456 intra-atom interactions NBONDS: found 61484 intra-atom interactions NBONDS: found 61486 intra-atom interactions NBONDS: found 61512 intra-atom interactions %atoms "A -8 -CYT -HO2'" and "A -9 -URI -H5' " only 1.44 A apart NBONDS: found 61480 intra-atom interactions NBONDS: found 61472 intra-atom interactions NBONDS: found 61472 intra-atom interactions --------------- step= 1750 at 0.87500 ps -------------------------------- | E(kin)+E(total)=904.652 E(kin)=622.533 temperature=308.491 | | Etotal =282.119 grad(E)=62.031 E(BOND)=202.561 E(ANGL)=337.814 | | E(DIHE)=0.000 E(IMPR)=86.699 E(VDW )=-275.106 E(ELEC)=-129.094 | | E(CDIH)=0.380 E(NOE )=44.593 E(PLAN)=14.271 | ------------------------------------------------------------------------------- NBONDS: found 61466 intra-atom interactions NBONDS: found 61363 intra-atom interactions NBONDS: found 61333 intra-atom interactions NBONDS: found 61339 intra-atom interactions NBONDS: found 61307 intra-atom interactions NBONDS: found 61262 intra-atom interactions NBONDS: found 61271 intra-atom interactions NBONDS: found 61288 intra-atom interactions NBONDS: found 61251 intra-atom interactions NBONDS: found 61244 intra-atom interactions NBONDS: found 61287 intra-atom interactions --------------- step= 2000 at 1.00000 ps -------------------------------- | E(kin)+E(total)=870.673 E(kin)=603.463 temperature=299.041 | | Etotal =267.209 grad(E)=61.302 E(BOND)=186.514 E(ANGL)=355.154 | | E(DIHE)=0.000 E(IMPR)=82.632 E(VDW )=-276.880 E(ELEC)=-135.797 | | E(CDIH)=0.573 E(NOE )=39.336 E(PLAN)=15.676 | ------------------------------------------------------------------------------- NBONDS: found 61291 intra-atom interactions NBONDS: found 61368 intra-atom interactions NBONDS: found 61405 intra-atom interactions NBONDS: found 61462 intra-atom interactions NBONDS: found 61577 intra-atom interactions NBONDS: found 61626 intra-atom interactions NBONDS: found 61583 intra-atom interactions NBONDS: found 61593 intra-atom interactions --------------- step= 2250 at 1.12500 ps -------------------------------- | E(kin)+E(total)=869.561 E(kin)=607.389 temperature=300.987 | | Etotal =262.173 grad(E)=63.340 E(BOND)=190.029 E(ANGL)=334.014 | | E(DIHE)=0.000 E(IMPR)=83.490 E(VDW )=-269.201 E(ELEC)=-133.514 | | E(CDIH)=2.156 E(NOE )=40.281 E(PLAN)=14.919 | ------------------------------------------------------------------------------- NBONDS: found 61565 intra-atom interactions NBONDS: found 61557 intra-atom interactions NBONDS: found 61532 intra-atom interactions NBONDS: found 61494 intra-atom interactions NBONDS: found 61528 intra-atom interactions NBONDS: found 61524 intra-atom interactions NBONDS: found 61516 intra-atom interactions NBONDS: found 61459 intra-atom interactions --------------- step= 2500 at 1.25000 ps -------------------------------- | E(kin)+E(total)=891.895 E(kin)=608.996 temperature=301.783 | | Etotal =282.899 grad(E)=63.422 E(BOND)=223.209 E(ANGL)=325.919 | | E(DIHE)=0.000 E(IMPR)=79.009 E(VDW )=-276.980 E(ELEC)=-124.609 | | E(CDIH)=1.418 E(NOE )=41.383 E(PLAN)=13.551 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=878.430 E(kin)=603.120 temperature=298.871 | | Etotal =275.310 grad(E)=62.858 E(BOND)=192.486 E(ANGL)=338.996 | | E(DIHE)=0.000 E(IMPR)=83.585 E(VDW )=-273.975 E(ELEC)=-128.821 | | E(CDIH)=1.865 E(NOE )=44.403 E(PLAN)=16.771 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=42.910 E(kin)=22.616 temperature=11.207 | | Etotal =29.881 grad(E)=1.875 E(BOND)=12.784 E(ANGL)=15.927 | | E(DIHE)=0.000 E(IMPR)=7.066 E(VDW )=5.030 E(ELEC)=8.061 | | E(CDIH)=1.323 E(NOE )=6.707 E(PLAN)=2.332 | ------------------------------------------------------------------------------- NBONDS: found 61324 intra-atom interactions NBONDS: found 61233 intra-atom interactions NBONDS: found 61072 intra-atom interactions NBONDS: found 61054 intra-atom interactions NBONDS: found 60977 intra-atom interactions NBONDS: found 60970 intra-atom interactions NBONDS: found 60885 intra-atom interactions NBONDS: found 60854 intra-atom interactions --------------- step= 2750 at 1.37500 ps -------------------------------- | E(kin)+E(total)=877.216 E(kin)=613.167 temperature=303.850 | | Etotal =264.048 grad(E)=63.394 E(BOND)=198.270 E(ANGL)=328.719 | | E(DIHE)=0.000 E(IMPR)=88.777 E(VDW )=-282.218 E(ELEC)=-131.452 | | E(CDIH)=0.888 E(NOE )=46.354 E(PLAN)=14.711 | ------------------------------------------------------------------------------- NBONDS: found 60873 intra-atom interactions NBONDS: found 60964 intra-atom interactions NBONDS: found 60962 intra-atom interactions NBONDS: found 61005 intra-atom interactions NBONDS: found 61022 intra-atom interactions NBONDS: found 61022 intra-atom interactions NBONDS: found 61069 intra-atom interactions --------------- step= 3000 at 1.50000 ps -------------------------------- | E(kin)+E(total)=895.733 E(kin)=628.122 temperature=311.261 | | Etotal =267.611 grad(E)=65.044 E(BOND)=205.828 E(ANGL)=330.155 | | E(DIHE)=0.000 E(IMPR)=87.109 E(VDW )=-273.316 E(ELEC)=-143.511 | | E(CDIH)=1.421 E(NOE )=38.403 E(PLAN)=21.524 | ------------------------------------------------------------------------------- NBONDS: found 60973 intra-atom interactions NBONDS: found 60860 intra-atom interactions NBONDS: found 60779 intra-atom interactions NBONDS: found 60796 intra-atom interactions NBONDS: found 60832 intra-atom interactions NBONDS: found 60906 intra-atom interactions --------------- step= 3250 at 1.62500 ps -------------------------------- | E(kin)+E(total)=887.222 E(kin)=609.600 temperature=302.082 | | Etotal =277.622 grad(E)=64.554 E(BOND)=205.731 E(ANGL)=333.735 | | E(DIHE)=0.000 E(IMPR)=86.609 E(VDW )=-276.097 E(ELEC)=-133.539 | | E(CDIH)=0.062 E(NOE )=43.552 E(PLAN)=17.569 | ------------------------------------------------------------------------------- NBONDS: found 60930 intra-atom interactions NBONDS: found 61022 intra-atom interactions NBONDS: found 61061 intra-atom interactions NBONDS: found 61156 intra-atom interactions NBONDS: found 61244 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H3' " only 1.44 A apart NBONDS: found 61321 intra-atom interactions --------------- step= 3500 at 1.75000 ps -------------------------------- | E(kin)+E(total)=870.883 E(kin)=573.990 temperature=284.436 | | Etotal =296.893 grad(E)=65.965 E(BOND)=220.862 E(ANGL)=326.273 | | E(DIHE)=0.000 E(IMPR)=95.494 E(VDW )=-269.166 E(ELEC)=-138.103 | | E(CDIH)=2.605 E(NOE )=43.857 E(PLAN)=15.071 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H3' " only 1.45 A apart NBONDS: found 61353 intra-atom interactions NBONDS: found 61329 intra-atom interactions NBONDS: found 61348 intra-atom interactions NBONDS: found 61229 intra-atom interactions NBONDS: found 61234 intra-atom interactions NBONDS: found 61237 intra-atom interactions --------------- step= 3750 at 1.87500 ps -------------------------------- | E(kin)+E(total)=855.218 E(kin)=608.549 temperature=301.561 | | Etotal =246.669 grad(E)=61.969 E(BOND)=205.623 E(ANGL)=323.176 | | E(DIHE)=0.000 E(IMPR)=75.100 E(VDW )=-278.361 E(ELEC)=-138.891 | | E(CDIH)=5.262 E(NOE )=41.129 E(PLAN)=13.632 | ------------------------------------------------------------------------------- NBONDS: found 61216 intra-atom interactions NBONDS: found 61165 intra-atom interactions NBONDS: found 61213 intra-atom interactions NBONDS: found 61251 intra-atom interactions NBONDS: found 61295 intra-atom interactions NBONDS: found 61281 intra-atom interactions NBONDS: found 61287 intra-atom interactions NBONDS: found 61346 intra-atom interactions --------------- step= 4000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=888.602 E(kin)=606.423 temperature=300.508 | | Etotal =282.179 grad(E)=66.436 E(BOND)=215.589 E(ANGL)=340.212 | | E(DIHE)=0.000 E(IMPR)=72.951 E(VDW )=-279.819 E(ELEC)=-131.467 | | E(CDIH)=4.424 E(NOE )=46.885 E(PLAN)=13.403 | ------------------------------------------------------------------------------- NBONDS: found 61383 intra-atom interactions NBONDS: found 61403 intra-atom interactions NBONDS: found 61409 intra-atom interactions NBONDS: found 61392 intra-atom interactions NBONDS: found 61377 intra-atom interactions NBONDS: found 61300 intra-atom interactions NBONDS: found 61263 intra-atom interactions --------------- step= 4250 at 2.12500 ps -------------------------------- | E(kin)+E(total)=876.441 E(kin)=598.984 temperature=296.822 | | Etotal =277.457 grad(E)=64.657 E(BOND)=199.815 E(ANGL)=342.062 | | E(DIHE)=0.000 E(IMPR)=85.321 E(VDW )=-282.202 E(ELEC)=-128.763 | | E(CDIH)=2.013 E(NOE )=44.264 E(PLAN)=14.948 | ------------------------------------------------------------------------------- NBONDS: found 61262 intra-atom interactions NBONDS: found 61243 intra-atom interactions NBONDS: found 61240 intra-atom interactions NBONDS: found 61290 intra-atom interactions NBONDS: found 61318 intra-atom interactions NBONDS: found 61364 intra-atom interactions NBONDS: found 61463 intra-atom interactions NBONDS: found 61517 intra-atom interactions NBONDS: found 61602 intra-atom interactions NBONDS: found 61633 intra-atom interactions --------------- step= 4500 at 2.25000 ps -------------------------------- | E(kin)+E(total)=869.884 E(kin)=584.140 temperature=289.466 | | Etotal =285.744 grad(E)=66.150 E(BOND)=205.706 E(ANGL)=358.935 | | E(DIHE)=0.000 E(IMPR)=82.241 E(VDW )=-291.125 E(ELEC)=-127.223 | | E(CDIH)=0.318 E(NOE )=41.612 E(PLAN)=15.281 | ------------------------------------------------------------------------------- NBONDS: found 61660 intra-atom interactions NBONDS: found 61655 intra-atom interactions NBONDS: found 61719 intra-atom interactions NBONDS: found 61730 intra-atom interactions NBONDS: found 61740 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.47 A apart NBONDS: found 61816 intra-atom interactions NBONDS: found 61897 intra-atom interactions NBONDS: found 62017 intra-atom interactions --------------- step= 4750 at 2.37500 ps -------------------------------- | E(kin)+E(total)=861.347 E(kin)=610.004 temperature=302.283 | | Etotal =251.343 grad(E)=63.600 E(BOND)=196.964 E(ANGL)=334.130 | | E(DIHE)=0.000 E(IMPR)=79.811 E(VDW )=-279.822 E(ELEC)=-130.296 | | E(CDIH)=1.522 E(NOE )=35.632 E(PLAN)=13.402 | ------------------------------------------------------------------------------- NBONDS: found 62030 intra-atom interactions NBONDS: found 62012 intra-atom interactions NBONDS: found 61943 intra-atom interactions NBONDS: found 61919 intra-atom interactions NBONDS: found 61906 intra-atom interactions NBONDS: found 61897 intra-atom interactions NBONDS: found 61915 intra-atom interactions NBONDS: found 61912 intra-atom interactions --------------- step= 5000 at 2.50000 ps -------------------------------- | E(kin)+E(total)=880.415 E(kin)=592.147 temperature=293.434 | | Etotal =288.267 grad(E)=66.899 E(BOND)=216.764 E(ANGL)=332.061 | | E(DIHE)=0.000 E(IMPR)=84.400 E(VDW )=-283.560 E(ELEC)=-128.993 | | E(CDIH)=2.668 E(NOE )=49.315 E(PLAN)=15.611 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=879.236 E(kin)=605.514 temperature=300.058 | | Etotal =273.722 grad(E)=64.360 E(BOND)=203.645 E(ANGL)=339.353 | | E(DIHE)=0.000 E(IMPR)=84.512 E(VDW )=-280.956 E(ELEC)=-132.795 | | E(CDIH)=1.842 E(NOE )=42.089 E(PLAN)=16.031 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.821 E(kin)=12.626 temperature=6.257 | | Etotal =16.165 grad(E)=1.357 E(BOND)=9.241 E(ANGL)=12.699 | | E(DIHE)=0.000 E(IMPR)=6.186 E(VDW )=6.102 E(ELEC)=4.327 | | E(CDIH)=1.577 E(NOE )=5.366 E(PLAN)=2.053 | ------------------------------------------------------------------------------- --------------- averages for last 5000 steps ----------------------------- | E(kin)+E(total)=878.833 E(kin)=604.317 temperature=299.465 | | Etotal =274.516 grad(E)=63.609 E(BOND)=198.066 E(ANGL)=339.175 | | E(DIHE)=0.000 E(IMPR)=84.049 E(VDW )=-277.466 E(ELEC)=-130.808 | | E(CDIH)=1.854 E(NOE )=43.246 E(PLAN)=16.401 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5000 steps ----------------------- | E(kin)+E(total)=31.294 E(kin)=18.354 temperature=9.095 | | Etotal =24.036 grad(E)=1.801 E(BOND)=12.472 E(ANGL)=14.405 | | E(DIHE)=0.000 E(IMPR)=6.657 E(VDW )=6.592 E(ELEC)=6.768 | | E(CDIH)=1.455 E(NOE )=6.183 E(PLAN)=2.228 | ------------------------------------------------------------------------------- NBONDS: found 61893 intra-atom interactions NBONDS: found 61834 intra-atom interactions NBONDS: found 61801 intra-atom interactions NBONDS: found 61797 intra-atom interactions NBONDS: found 61740 intra-atom interactions NBONDS: found 61703 intra-atom interactions NBONDS: found 61719 intra-atom interactions NBONDS: found 61708 intra-atom interactions NBONDS: found 61690 intra-atom interactions NBONDS: found 61679 intra-atom interactions --------------- step= 5250 at 2.62500 ps -------------------------------- | E(kin)+E(total)=847.249 E(kin)=609.350 temperature=301.959 | | Etotal =237.898 grad(E)=63.097 E(BOND)=202.463 E(ANGL)=331.302 | | E(DIHE)=0.000 E(IMPR)=76.241 E(VDW )=-282.641 E(ELEC)=-142.109 | | E(CDIH)=1.416 E(NOE )=34.337 E(PLAN)=16.890 | ------------------------------------------------------------------------------- NBONDS: found 61643 intra-atom interactions NBONDS: found 61661 intra-atom interactions NBONDS: found 61626 intra-atom interactions NBONDS: found 61749 intra-atom interactions NBONDS: found 61802 intra-atom interactions NBONDS: found 61843 intra-atom interactions NBONDS: found 61891 intra-atom interactions --------------- step= 5500 at 2.75000 ps -------------------------------- | E(kin)+E(total)=885.486 E(kin)=600.719 temperature=297.681 | | Etotal =284.767 grad(E)=64.487 E(BOND)=205.880 E(ANGL)=356.075 | | E(DIHE)=0.000 E(IMPR)=87.299 E(VDW )=-279.806 E(ELEC)=-141.287 | | E(CDIH)=3.368 E(NOE )=39.123 E(PLAN)=14.115 | ------------------------------------------------------------------------------- NBONDS: found 62019 intra-atom interactions NBONDS: found 62002 intra-atom interactions NBONDS: found 62018 intra-atom interactions NBONDS: found 62096 intra-atom interactions NBONDS: found 62034 intra-atom interactions NBONDS: found 62057 intra-atom interactions NBONDS: found 61980 intra-atom interactions NBONDS: found 61994 intra-atom interactions NBONDS: found 61946 intra-atom interactions --------------- step= 5750 at 2.87500 ps -------------------------------- | E(kin)+E(total)=877.549 E(kin)=608.092 temperature=301.335 | | Etotal =269.456 grad(E)=64.453 E(BOND)=197.359 E(ANGL)=351.038 | | E(DIHE)=0.000 E(IMPR)=89.429 E(VDW )=-281.286 E(ELEC)=-140.527 | | E(CDIH)=0.160 E(NOE )=35.245 E(PLAN)=18.040 | ------------------------------------------------------------------------------- NBONDS: found 61984 intra-atom interactions NBONDS: found 61918 intra-atom interactions NBONDS: found 61881 intra-atom interactions NBONDS: found 61830 intra-atom interactions NBONDS: found 61745 intra-atom interactions NBONDS: found 61659 intra-atom interactions NBONDS: found 61597 intra-atom interactions NBONDS: found 61612 intra-atom interactions --------------- step= 6000 at 3.00000 ps -------------------------------- | E(kin)+E(total)=893.727 E(kin)=603.142 temperature=298.882 | | Etotal =290.586 grad(E)=65.459 E(BOND)=203.115 E(ANGL)=356.587 | | E(DIHE)=0.000 E(IMPR)=86.648 E(VDW )=-285.702 E(ELEC)=-134.892 | | E(CDIH)=1.643 E(NOE )=47.884 E(PLAN)=15.303 | ------------------------------------------------------------------------------- NBONDS: found 61667 intra-atom interactions NBONDS: found 61736 intra-atom interactions NBONDS: found 61780 intra-atom interactions NBONDS: found 61811 intra-atom interactions NBONDS: found 61876 intra-atom interactions NBONDS: found 61891 intra-atom interactions NBONDS: found 61918 intra-atom interactions NBONDS: found 61941 intra-atom interactions NBONDS: found 61938 intra-atom interactions --------------- step= 6250 at 3.12500 ps -------------------------------- | E(kin)+E(total)=892.479 E(kin)=633.044 temperature=313.700 | | Etotal =259.435 grad(E)=63.684 E(BOND)=209.274 E(ANGL)=343.352 | | E(DIHE)=0.000 E(IMPR)=76.610 E(VDW )=-290.377 E(ELEC)=-144.590 | | E(CDIH)=0.679 E(NOE )=49.011 E(PLAN)=15.476 | ------------------------------------------------------------------------------- NBONDS: found 61968 intra-atom interactions NBONDS: found 61965 intra-atom interactions NBONDS: found 61838 intra-atom interactions NBONDS: found 61754 intra-atom interactions NBONDS: found 61686 intra-atom interactions NBONDS: found 61605 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.47 A apart NBONDS: found 61493 intra-atom interactions NBONDS: found 61435 intra-atom interactions --------------- step= 6500 at 3.25000 ps -------------------------------- | E(kin)+E(total)=893.314 E(kin)=599.676 temperature=297.165 | | Etotal =293.638 grad(E)=68.924 E(BOND)=195.931 E(ANGL)=341.780 | | E(DIHE)=0.000 E(IMPR)=107.225 E(VDW )=-281.788 E(ELEC)=-132.159 | | E(CDIH)=1.226 E(NOE )=46.242 E(PLAN)=15.181 | ------------------------------------------------------------------------------- NBONDS: found 61367 intra-atom interactions NBONDS: found 61292 intra-atom interactions NBONDS: found 61298 intra-atom interactions NBONDS: found 61301 intra-atom interactions NBONDS: found 61339 intra-atom interactions NBONDS: found 61256 intra-atom interactions NBONDS: found 61255 intra-atom interactions NBONDS: found 61288 intra-atom interactions NBONDS: found 61283 intra-atom interactions NBONDS: found 61337 intra-atom interactions NBONDS: found 61386 intra-atom interactions --------------- step= 6750 at 3.37500 ps -------------------------------- | E(kin)+E(total)=877.467 E(kin)=581.358 temperature=288.087 | | Etotal =296.109 grad(E)=67.068 E(BOND)=207.525 E(ANGL)=348.806 | | E(DIHE)=0.000 E(IMPR)=94.212 E(VDW )=-286.169 E(ELEC)=-135.770 | | E(CDIH)=1.338 E(NOE )=49.764 E(PLAN)=16.404 | ------------------------------------------------------------------------------- NBONDS: found 61393 intra-atom interactions NBONDS: found 61413 intra-atom interactions NBONDS: found 61486 intra-atom interactions NBONDS: found 61505 intra-atom interactions NBONDS: found 61519 intra-atom interactions NBONDS: found 61494 intra-atom interactions NBONDS: found 61484 intra-atom interactions NBONDS: found 61457 intra-atom interactions NBONDS: found 61408 intra-atom interactions NBONDS: found 61331 intra-atom interactions --------------- step= 7000 at 3.50000 ps -------------------------------- | E(kin)+E(total)=892.168 E(kin)=598.895 temperature=296.777 | | Etotal =293.274 grad(E)=67.596 E(BOND)=208.373 E(ANGL)=349.141 | | E(DIHE)=0.000 E(IMPR)=94.492 E(VDW )=-268.664 E(ELEC)=-137.855 | | E(CDIH)=1.104 E(NOE )=31.675 E(PLAN)=15.008 | ------------------------------------------------------------------------------- NBONDS: found 61321 intra-atom interactions NBONDS: found 61338 intra-atom interactions NBONDS: found 61396 intra-atom interactions NBONDS: found 61354 intra-atom interactions NBONDS: found 61334 intra-atom interactions NBONDS: found 61315 intra-atom interactions NBONDS: found 61299 intra-atom interactions NBONDS: found 61278 intra-atom interactions NBONDS: found 61227 intra-atom interactions --------------- step= 7250 at 3.62500 ps -------------------------------- | E(kin)+E(total)=899.218 E(kin)=602.701 temperature=298.664 | | Etotal =296.517 grad(E)=67.316 E(BOND)=209.858 E(ANGL)=355.325 | | E(DIHE)=0.000 E(IMPR)=91.130 E(VDW )=-283.461 E(ELEC)=-136.397 | | E(CDIH)=3.005 E(NOE )=42.416 E(PLAN)=14.640 | ------------------------------------------------------------------------------- NBONDS: found 61189 intra-atom interactions NBONDS: found 61114 intra-atom interactions NBONDS: found 61148 intra-atom interactions NBONDS: found 61095 intra-atom interactions NBONDS: found 61132 intra-atom interactions NBONDS: found 61110 intra-atom interactions NBONDS: found 61167 intra-atom interactions NBONDS: found 61184 intra-atom interactions --------------- step= 7500 at 3.75000 ps -------------------------------- | E(kin)+E(total)=894.929 E(kin)=595.786 temperature=295.237 | | Etotal =299.143 grad(E)=65.918 E(BOND)=211.365 E(ANGL)=359.100 | | E(DIHE)=0.000 E(IMPR)=71.512 E(VDW )=-292.831 E(ELEC)=-119.752 | | E(CDIH)=1.883 E(NOE )=52.362 E(PLAN)=15.503 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=882.401 E(kin)=605.408 temperature=300.005 | | Etotal =276.993 grad(E)=65.752 E(BOND)=206.302 E(ANGL)=345.117 | | E(DIHE)=0.000 E(IMPR)=87.142 E(VDW )=-284.146 E(ELEC)=-136.695 | | E(CDIH)=1.826 E(NOE )=41.887 E(PLAN)=15.559 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=12.334 E(kin)=12.172 temperature=6.032 | | Etotal =16.932 grad(E)=1.644 E(BOND)=9.309 E(ANGL)=11.882 | | E(DIHE)=0.000 E(IMPR)=7.305 E(VDW )=4.851 E(ELEC)=4.673 | | E(CDIH)=1.433 E(NOE )=5.760 E(PLAN)=1.774 | ------------------------------------------------------------------------------- --------------- averages for last 7500 steps ----------------------------- | E(kin)+E(total)=880.022 E(kin)=604.681 temperature=299.645 | | Etotal =275.342 grad(E)=64.323 E(BOND)=200.811 E(ANGL)=341.156 | | E(DIHE)=0.000 E(IMPR)=85.080 E(VDW )=-279.692 E(ELEC)=-132.770 | | E(CDIH)=1.844 E(NOE )=42.793 E(PLAN)=16.120 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 7500 steps ----------------------- | E(kin)+E(total)=26.578 E(kin)=16.560 temperature=8.206 | | Etotal =21.956 grad(E)=2.021 E(BOND)=12.151 E(ANGL)=13.901 | | E(DIHE)=0.000 E(IMPR)=7.032 E(VDW )=6.836 E(ELEC)=6.746 | | E(CDIH)=1.448 E(NOE )=6.079 E(PLAN)=2.125 | ------------------------------------------------------------------------------- NBONDS: found 61234 intra-atom interactions NBONDS: found 61310 intra-atom interactions NBONDS: found 61480 intra-atom interactions NBONDS: found 61591 intra-atom interactions NBONDS: found 61583 intra-atom interactions NBONDS: found 61622 intra-atom interactions NBONDS: found 61643 intra-atom interactions NBONDS: found 61637 intra-atom interactions NBONDS: found 61657 intra-atom interactions --------------- step= 7750 at 3.87500 ps -------------------------------- | E(kin)+E(total)=876.681 E(kin)=608.921 temperature=301.746 | | Etotal =267.760 grad(E)=69.061 E(BOND)=205.252 E(ANGL)=340.022 | | E(DIHE)=0.000 E(IMPR)=92.812 E(VDW )=-292.379 E(ELEC)=-134.775 | | E(CDIH)=2.305 E(NOE )=37.010 E(PLAN)=17.514 | ------------------------------------------------------------------------------- NBONDS: found 61646 intra-atom interactions NBONDS: found 61640 intra-atom interactions NBONDS: found 61676 intra-atom interactions NBONDS: found 61750 intra-atom interactions NBONDS: found 61779 intra-atom interactions NBONDS: found 61822 intra-atom interactions NBONDS: found 61857 intra-atom interactions NBONDS: found 61846 intra-atom interactions NBONDS: found 61881 intra-atom interactions --------------- step= 8000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=886.606 E(kin)=599.167 temperature=296.912 | | Etotal =287.439 grad(E)=66.867 E(BOND)=211.565 E(ANGL)=342.856 | | E(DIHE)=0.000 E(IMPR)=103.496 E(VDW )=-284.212 E(ELEC)=-138.555 | | E(CDIH)=0.298 E(NOE )=36.814 E(PLAN)=15.178 | ------------------------------------------------------------------------------- NBONDS: found 61942 intra-atom interactions NBONDS: found 62076 intra-atom interactions NBONDS: found 62095 intra-atom interactions NBONDS: found 62111 intra-atom interactions NBONDS: found 62046 intra-atom interactions NBONDS: found 62017 intra-atom interactions NBONDS: found 61995 intra-atom interactions NBONDS: found 61969 intra-atom interactions NBONDS: found 61945 intra-atom interactions NBONDS: found 61875 intra-atom interactions --------------- step= 8250 at 4.12500 ps -------------------------------- | E(kin)+E(total)=851.503 E(kin)=595.310 temperature=295.001 | | Etotal =256.193 grad(E)=67.459 E(BOND)=196.531 E(ANGL)=352.749 | | E(DIHE)=0.000 E(IMPR)=85.516 E(VDW )=-290.132 E(ELEC)=-138.785 | | E(CDIH)=2.513 E(NOE )=32.842 E(PLAN)=14.957 | ------------------------------------------------------------------------------- NBONDS: found 61817 intra-atom interactions NBONDS: found 61790 intra-atom interactions NBONDS: found 61749 intra-atom interactions NBONDS: found 61696 intra-atom interactions NBONDS: found 61673 intra-atom interactions NBONDS: found 61694 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.50 A apart NBONDS: found 61671 intra-atom interactions NBONDS: found 61595 intra-atom interactions NBONDS: found 61566 intra-atom interactions NBONDS: found 61562 intra-atom interactions NBONDS: found 61602 intra-atom interactions --------------- step= 8500 at 4.25000 ps -------------------------------- | E(kin)+E(total)=884.477 E(kin)=610.004 temperature=302.283 | | Etotal =274.472 grad(E)=67.044 E(BOND)=204.856 E(ANGL)=355.056 | | E(DIHE)=0.000 E(IMPR)=85.782 E(VDW )=-291.782 E(ELEC)=-135.212 | | E(CDIH)=1.543 E(NOE )=40.767 E(PLAN)=13.462 | ------------------------------------------------------------------------------- NBONDS: found 61593 intra-atom interactions NBONDS: found 61592 intra-atom interactions NBONDS: found 61620 intra-atom interactions NBONDS: found 61642 intra-atom interactions NBONDS: found 61716 intra-atom interactions NBONDS: found 61769 intra-atom interactions NBONDS: found 61775 intra-atom interactions NBONDS: found 61789 intra-atom interactions NBONDS: found 61785 intra-atom interactions NBONDS: found 61849 intra-atom interactions --------------- step= 8750 at 4.37500 ps -------------------------------- | E(kin)+E(total)=880.935 E(kin)=590.014 temperature=292.376 | | Etotal =290.921 grad(E)=68.011 E(BOND)=221.667 E(ANGL)=339.945 | | E(DIHE)=0.000 E(IMPR)=90.488 E(VDW )=-291.127 E(ELEC)=-143.675 | | E(CDIH)=0.084 E(NOE )=54.617 E(PLAN)=18.923 | ------------------------------------------------------------------------------- NBONDS: found 61860 intra-atom interactions NBONDS: found 61930 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.48 A apart NBONDS: found 61963 intra-atom interactions NBONDS: found 61996 intra-atom interactions NBONDS: found 62024 intra-atom interactions NBONDS: found 62031 intra-atom interactions NBONDS: found 61969 intra-atom interactions NBONDS: found 62023 intra-atom interactions NBONDS: found 62051 intra-atom interactions NBONDS: found 62063 intra-atom interactions --------------- step= 9000 at 4.50000 ps -------------------------------- | E(kin)+E(total)=881.191 E(kin)=596.856 temperature=295.767 | | Etotal =284.335 grad(E)=67.265 E(BOND)=221.368 E(ANGL)=339.534 | | E(DIHE)=0.000 E(IMPR)=84.282 E(VDW )=-283.259 E(ELEC)=-140.511 | | E(CDIH)=4.614 E(NOE )=44.900 E(PLAN)=13.406 | ------------------------------------------------------------------------------- NBONDS: found 62091 intra-atom interactions NBONDS: found 62150 intra-atom interactions NBONDS: found 62266 intra-atom interactions NBONDS: found 62347 intra-atom interactions NBONDS: found 62383 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.50 A apart NBONDS: found 62410 intra-atom interactions NBONDS: found 62491 intra-atom interactions NBONDS: found 62470 intra-atom interactions NBONDS: found 62488 intra-atom interactions --------------- step= 9250 at 4.62500 ps -------------------------------- | E(kin)+E(total)=885.818 E(kin)=606.663 temperature=300.627 | | Etotal =279.155 grad(E)=66.727 E(BOND)=213.822 E(ANGL)=344.691 | | E(DIHE)=0.000 E(IMPR)=85.999 E(VDW )=-287.069 E(ELEC)=-140.335 | | E(CDIH)=4.076 E(NOE )=41.845 E(PLAN)=16.127 | ------------------------------------------------------------------------------- NBONDS: found 62471 intra-atom interactions NBONDS: found 62409 intra-atom interactions NBONDS: found 62308 intra-atom interactions NBONDS: found 62257 intra-atom interactions NBONDS: found 62193 intra-atom interactions NBONDS: found 62114 intra-atom interactions NBONDS: found 62089 intra-atom interactions NBONDS: found 61978 intra-atom interactions NBONDS: found 61975 intra-atom interactions --------------- step= 9500 at 4.75000 ps -------------------------------- | E(kin)+E(total)=874.035 E(kin)=582.713 temperature=288.759 | | Etotal =291.323 grad(E)=67.396 E(BOND)=219.463 E(ANGL)=352.588 | | E(DIHE)=0.000 E(IMPR)=88.251 E(VDW )=-293.543 E(ELEC)=-125.694 | | E(CDIH)=2.692 E(NOE )=36.418 E(PLAN)=11.147 | ------------------------------------------------------------------------------- NBONDS: found 61912 intra-atom interactions NBONDS: found 61881 intra-atom interactions NBONDS: found 61851 intra-atom interactions NBONDS: found 61866 intra-atom interactions NBONDS: found 61865 intra-atom interactions NBONDS: found 61836 intra-atom interactions NBONDS: found 61760 intra-atom interactions NBONDS: found 61740 intra-atom interactions NBONDS: found 61733 intra-atom interactions NBONDS: found 61697 intra-atom interactions --------------- step= 9750 at 4.87500 ps -------------------------------- | E(kin)+E(total)=894.448 E(kin)=617.511 temperature=306.002 | | Etotal =276.938 grad(E)=67.074 E(BOND)=209.905 E(ANGL)=347.809 | | E(DIHE)=0.000 E(IMPR)=90.774 E(VDW )=-285.437 E(ELEC)=-143.565 | | E(CDIH)=2.554 E(NOE )=38.271 E(PLAN)=16.626 | ------------------------------------------------------------------------------- NBONDS: found 61667 intra-atom interactions NBONDS: found 61647 intra-atom interactions NBONDS: found 61675 intra-atom interactions NBONDS: found 61721 intra-atom interactions NBONDS: found 61707 intra-atom interactions NBONDS: found 61654 intra-atom interactions NBONDS: found 61670 intra-atom interactions NBONDS: found 61687 intra-atom interactions NBONDS: found 61677 intra-atom interactions --------------- step= 10000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=871.930 E(kin)=588.029 temperature=291.393 | | Etotal =283.902 grad(E)=65.163 E(BOND)=209.633 E(ANGL)=348.188 | | E(DIHE)=0.000 E(IMPR)=84.337 E(VDW )=-286.511 E(ELEC)=-138.264 | | E(CDIH)=0.910 E(NOE )=46.812 E(PLAN)=18.796 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=882.172 E(kin)=605.553 temperature=300.077 | | Etotal =276.619 grad(E)=66.722 E(BOND)=210.420 E(ANGL)=345.973 | | E(DIHE)=0.000 E(IMPR)=86.980 E(VDW )=-286.428 E(ELEC)=-137.261 | | E(CDIH)=1.924 E(NOE )=39.502 E(PLAN)=15.508 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=11.797 E(kin)=11.712 temperature=5.804 | | Etotal =16.197 grad(E)=1.362 E(BOND)=9.137 E(ANGL)=11.494 | | E(DIHE)=0.000 E(IMPR)=6.916 E(VDW )=4.701 E(ELEC)=5.703 | | E(CDIH)=1.417 E(NOE )=6.033 E(PLAN)=1.772 | ------------------------------------------------------------------------------- --------------- averages for last 10000 steps ----------------------------- | E(kin)+E(total)=880.560 E(kin)=604.899 temperature=299.753 | | Etotal =275.661 grad(E)=64.923 E(BOND)=203.213 E(ANGL)=342.360 | | E(DIHE)=0.000 E(IMPR)=85.555 E(VDW )=-281.376 E(ELEC)=-133.893 | | E(CDIH)=1.864 E(NOE )=41.970 E(PLAN)=15.967 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10000 steps ----------------------- | E(kin)+E(total)=23.780 E(kin)=15.495 temperature=7.679 | | Etotal =20.675 grad(E)=2.146 E(BOND)=12.204 E(ANGL)=13.502 | | E(DIHE)=0.000 E(IMPR)=7.052 E(VDW )=7.005 E(ELEC)=6.786 | | E(CDIH)=1.441 E(NOE )=6.233 E(PLAN)=2.059 | ------------------------------------------------------------------------------- NBONDS: found 61691 intra-atom interactions NBONDS: found 61728 intra-atom interactions NBONDS: found 61791 intra-atom interactions NBONDS: found 61809 intra-atom interactions NBONDS: found 61823 intra-atom interactions NBONDS: found 61901 intra-atom interactions NBONDS: found 61869 intra-atom interactions NBONDS: found 61746 intra-atom interactions --------------- step= 10250 at 5.12500 ps -------------------------------- | E(kin)+E(total)=888.256 E(kin)=614.974 temperature=304.745 | | Etotal =273.282 grad(E)=64.852 E(BOND)=207.507 E(ANGL)=343.125 | | E(DIHE)=0.000 E(IMPR)=85.022 E(VDW )=-284.633 E(ELEC)=-137.158 | | E(CDIH)=2.048 E(NOE )=42.268 E(PLAN)=15.103 | ------------------------------------------------------------------------------- NBONDS: found 61661 intra-atom interactions NBONDS: found 61567 intra-atom interactions NBONDS: found 61527 intra-atom interactions NBONDS: found 61439 intra-atom interactions NBONDS: found 61375 intra-atom interactions NBONDS: found 61362 intra-atom interactions NBONDS: found 61374 intra-atom interactions NBONDS: found 61363 intra-atom interactions NBONDS: found 61368 intra-atom interactions --------------- step= 10500 at 5.25000 ps -------------------------------- | E(kin)+E(total)=903.635 E(kin)=634.362 temperature=314.353 | | Etotal =269.273 grad(E)=65.959 E(BOND)=209.080 E(ANGL)=331.175 | | E(DIHE)=0.000 E(IMPR)=88.501 E(VDW )=-278.337 E(ELEC)=-137.567 | | E(CDIH)=0.000 E(NOE )=40.679 E(PLAN)=15.741 | ------------------------------------------------------------------------------- NBONDS: found 61307 intra-atom interactions NBONDS: found 61255 intra-atom interactions NBONDS: found 61261 intra-atom interactions NBONDS: found 61232 intra-atom interactions NBONDS: found 61185 intra-atom interactions NBONDS: found 61144 intra-atom interactions NBONDS: found 61112 intra-atom interactions NBONDS: found 61115 intra-atom interactions NBONDS: found 61112 intra-atom interactions NBONDS: found 61113 intra-atom interactions --------------- step= 10750 at 5.37500 ps -------------------------------- | E(kin)+E(total)=886.788 E(kin)=578.938 temperature=286.888 | | Etotal =307.851 grad(E)=69.655 E(BOND)=236.143 E(ANGL)=358.310 | | E(DIHE)=0.000 E(IMPR)=77.542 E(VDW )=-281.546 E(ELEC)=-135.508 | | E(CDIH)=4.289 E(NOE )=35.566 E(PLAN)=13.055 | ------------------------------------------------------------------------------- %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.43 A apart NBONDS: found 61092 intra-atom interactions NBONDS: found 61139 intra-atom interactions NBONDS: found 61122 intra-atom interactions NBONDS: found 61093 intra-atom interactions NBONDS: found 61142 intra-atom interactions NBONDS: found 61206 intra-atom interactions NBONDS: found 61230 intra-atom interactions NBONDS: found 61247 intra-atom interactions NBONDS: found 61327 intra-atom interactions --------------- step= 11000 at 5.50000 ps -------------------------------- | E(kin)+E(total)=883.066 E(kin)=602.344 temperature=298.487 | | Etotal =280.722 grad(E)=63.096 E(BOND)=206.033 E(ANGL)=343.417 | | E(DIHE)=0.000 E(IMPR)=92.634 E(VDW )=-282.594 E(ELEC)=-135.151 | | E(CDIH)=0.262 E(NOE )=39.080 E(PLAN)=17.039 | ------------------------------------------------------------------------------- NBONDS: found 61464 intra-atom interactions NBONDS: found 61547 intra-atom interactions NBONDS: found 61630 intra-atom interactions NBONDS: found 61684 intra-atom interactions NBONDS: found 61733 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.44 A apart NBONDS: found 61765 intra-atom interactions NBONDS: found 61720 intra-atom interactions NBONDS: found 61742 intra-atom interactions NBONDS: found 61736 intra-atom interactions --------------- step= 11250 at 5.62500 ps -------------------------------- | E(kin)+E(total)=890.286 E(kin)=593.650 temperature=294.179 | | Etotal =296.636 grad(E)=67.001 E(BOND)=217.549 E(ANGL)=348.263 | | E(DIHE)=0.000 E(IMPR)=103.724 E(VDW )=-291.052 E(ELEC)=-138.520 | | E(CDIH)=2.532 E(NOE )=35.899 E(PLAN)=18.242 | ------------------------------------------------------------------------------- NBONDS: found 61733 intra-atom interactions NBONDS: found 61704 intra-atom interactions NBONDS: found 61673 intra-atom interactions NBONDS: found 61660 intra-atom interactions NBONDS: found 61676 intra-atom interactions NBONDS: found 61682 intra-atom interactions NBONDS: found 61676 intra-atom interactions NBONDS: found 61688 intra-atom interactions NBONDS: found 61664 intra-atom interactions NBONDS: found 61670 intra-atom interactions --------------- step= 11500 at 5.75000 ps -------------------------------- | E(kin)+E(total)=887.175 E(kin)=620.804 temperature=307.634 | | Etotal =266.372 grad(E)=65.503 E(BOND)=207.386 E(ANGL)=329.381 | | E(DIHE)=0.000 E(IMPR)=98.738 E(VDW )=-286.874 E(ELEC)=-135.386 | | E(CDIH)=1.969 E(NOE )=34.895 E(PLAN)=16.262 | ------------------------------------------------------------------------------- NBONDS: found 61708 intra-atom interactions NBONDS: found 61778 intra-atom interactions NBONDS: found 61841 intra-atom interactions NBONDS: found 61879 intra-atom interactions NBONDS: found 61944 intra-atom interactions NBONDS: found 61941 intra-atom interactions NBONDS: found 61978 intra-atom interactions NBONDS: found 61977 intra-atom interactions --------------- step= 11750 at 5.87500 ps -------------------------------- | E(kin)+E(total)=887.614 E(kin)=609.974 temperature=302.268 | | Etotal =277.640 grad(E)=66.886 E(BOND)=210.104 E(ANGL)=340.390 | | E(DIHE)=0.000 E(IMPR)=91.325 E(VDW )=-290.757 E(ELEC)=-135.651 | | E(CDIH)=1.354 E(NOE )=46.139 E(PLAN)=14.735 | ------------------------------------------------------------------------------- NBONDS: found 61966 intra-atom interactions NBONDS: found 61947 intra-atom interactions NBONDS: found 61925 intra-atom interactions NBONDS: found 61850 intra-atom interactions NBONDS: found 61795 intra-atom interactions NBONDS: found 61787 intra-atom interactions NBONDS: found 61748 intra-atom interactions NBONDS: found 61716 intra-atom interactions NBONDS: found 61727 intra-atom interactions --------------- step= 12000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=867.454 E(kin)=587.991 temperature=291.374 | | Etotal =279.463 grad(E)=66.352 E(BOND)=211.515 E(ANGL)=330.232 | | E(DIHE)=0.000 E(IMPR)=98.340 E(VDW )=-276.585 E(ELEC)=-139.997 | | E(CDIH)=2.320 E(NOE )=38.920 E(PLAN)=14.717 | ------------------------------------------------------------------------------- NBONDS: found 61778 intra-atom interactions NBONDS: found 61822 intra-atom interactions NBONDS: found 61877 intra-atom interactions NBONDS: found 61894 intra-atom interactions NBONDS: found 61896 intra-atom interactions NBONDS: found 61901 intra-atom interactions --------------- step= 12250 at 6.12500 ps -------------------------------- | E(kin)+E(total)=877.543 E(kin)=603.875 temperature=299.246 | | Etotal =273.668 grad(E)=67.073 E(BOND)=221.946 E(ANGL)=330.929 | | E(DIHE)=0.000 E(IMPR)=95.025 E(VDW )=-289.977 E(ELEC)=-136.893 | | E(CDIH)=1.329 E(NOE )=34.785 E(PLAN)=16.524 | ------------------------------------------------------------------------------- NBONDS: found 61823 intra-atom interactions NBONDS: found 61882 intra-atom interactions NBONDS: found 61885 intra-atom interactions NBONDS: found 61980 intra-atom interactions NBONDS: found 62044 intra-atom interactions NBONDS: found 62084 intra-atom interactions NBONDS: found 62114 intra-atom interactions --------------- step= 12500 at 6.25000 ps -------------------------------- | E(kin)+E(total)=879.197 E(kin)=597.638 temperature=296.155 | | Etotal =281.559 grad(E)=70.855 E(BOND)=206.185 E(ANGL)=350.557 | | E(DIHE)=0.000 E(IMPR)=90.549 E(VDW )=-287.126 E(ELEC)=-145.058 | | E(CDIH)=0.385 E(NOE )=48.941 E(PLAN)=17.126 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=884.290 E(kin)=605.465 temperature=300.034 | | Etotal =278.825 grad(E)=66.760 E(BOND)=214.445 E(ANGL)=342.424 | | E(DIHE)=0.000 E(IMPR)=89.405 E(VDW )=-285.762 E(ELEC)=-137.677 | | E(CDIH)=1.762 E(NOE )=38.410 E(PLAN)=15.818 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.402 E(kin)=12.228 temperature=6.060 | | Etotal =14.378 grad(E)=1.333 E(BOND)=9.843 E(ANGL)=11.163 | | E(DIHE)=0.000 E(IMPR)=6.132 E(VDW )=4.975 E(ELEC)=3.531 | | E(CDIH)=1.445 E(NOE )=4.780 E(PLAN)=1.889 | ------------------------------------------------------------------------------- --------------- averages for last 12500 steps ----------------------------- | E(kin)+E(total)=881.306 E(kin)=605.012 temperature=299.809 | | Etotal =276.294 grad(E)=65.290 E(BOND)=205.460 E(ANGL)=342.373 | | E(DIHE)=0.000 E(IMPR)=86.325 E(VDW )=-282.253 E(ELEC)=-134.650 | | E(CDIH)=1.844 E(NOE )=41.258 E(PLAN)=15.938 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 12500 steps ----------------------- | E(kin)+E(total)=21.650 E(kin)=14.901 temperature=7.384 | | Etotal =19.619 grad(E)=2.140 E(BOND)=12.598 E(ANGL)=13.068 | | E(DIHE)=0.000 E(IMPR)=7.048 E(VDW )=6.877 E(ELEC)=6.452 | | E(CDIH)=1.442 E(NOE )=6.138 E(PLAN)=2.027 | ------------------------------------------------------------------------------- NBONDS: found 62144 intra-atom interactions NBONDS: found 62081 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.50 A apart NBONDS: found 61974 intra-atom interactions NBONDS: found 61838 intra-atom interactions NBONDS: found 61708 intra-atom interactions NBONDS: found 61649 intra-atom interactions NBONDS: found 61594 intra-atom interactions NBONDS: found 61569 intra-atom interactions --------------- step= 12750 at 6.37500 ps -------------------------------- | E(kin)+E(total)=887.321 E(kin)=603.626 temperature=299.122 | | Etotal =283.695 grad(E)=66.465 E(BOND)=210.390 E(ANGL)=352.324 | | E(DIHE)=0.000 E(IMPR)=90.376 E(VDW )=-283.670 E(ELEC)=-140.148 | | E(CDIH)=1.757 E(NOE )=36.574 E(PLAN)=16.093 | ------------------------------------------------------------------------------- NBONDS: found 61514 intra-atom interactions NBONDS: found 61477 intra-atom interactions NBONDS: found 61446 intra-atom interactions NBONDS: found 61429 intra-atom interactions NBONDS: found 61391 intra-atom interactions NBONDS: found 61380 intra-atom interactions NBONDS: found 61329 intra-atom interactions --------------- step= 13000 at 6.50000 ps -------------------------------- | E(kin)+E(total)=890.366 E(kin)=616.952 temperature=305.726 | | Etotal =273.414 grad(E)=66.651 E(BOND)=212.220 E(ANGL)=339.523 | | E(DIHE)=0.000 E(IMPR)=92.971 E(VDW )=-288.202 E(ELEC)=-142.621 | | E(CDIH)=0.995 E(NOE )=42.794 E(PLAN)=15.735 | ------------------------------------------------------------------------------- NBONDS: found 61309 intra-atom interactions NBONDS: found 61352 intra-atom interactions NBONDS: found 61371 intra-atom interactions NBONDS: found 61359 intra-atom interactions NBONDS: found 61398 intra-atom interactions NBONDS: found 61439 intra-atom interactions NBONDS: found 61473 intra-atom interactions --------------- step= 13250 at 6.62500 ps -------------------------------- | E(kin)+E(total)=887.759 E(kin)=604.001 temperature=299.308 | | Etotal =283.758 grad(E)=67.473 E(BOND)=217.747 E(ANGL)=358.630 | | E(DIHE)=0.000 E(IMPR)=94.730 E(VDW )=-284.977 E(ELEC)=-152.273 | | E(CDIH)=2.973 E(NOE )=29.548 E(PLAN)=17.379 | ------------------------------------------------------------------------------- NBONDS: found 61476 intra-atom interactions NBONDS: found 61421 intra-atom interactions NBONDS: found 61291 intra-atom interactions NBONDS: found 61184 intra-atom interactions NBONDS: found 61149 intra-atom interactions NBONDS: found 61202 intra-atom interactions --------------- step= 13500 at 6.75000 ps -------------------------------- | E(kin)+E(total)=893.397 E(kin)=583.351 temperature=289.075 | | Etotal =310.046 grad(E)=70.649 E(BOND)=230.469 E(ANGL)=358.535 | | E(DIHE)=0.000 E(IMPR)=79.102 E(VDW )=-285.881 E(ELEC)=-136.153 | | E(CDIH)=4.259 E(NOE )=42.503 E(PLAN)=17.214 | ------------------------------------------------------------------------------- NBONDS: found 61231 intra-atom interactions NBONDS: found 61256 intra-atom interactions NBONDS: found 61267 intra-atom interactions NBONDS: found 61309 intra-atom interactions NBONDS: found 61350 intra-atom interactions NBONDS: found 61402 intra-atom interactions NBONDS: found 61389 intra-atom interactions --------------- step= 13750 at 6.87500 ps -------------------------------- | E(kin)+E(total)=886.411 E(kin)=652.475 temperature=323.329 | | Etotal =233.937 grad(E)=64.249 E(BOND)=216.812 E(ANGL)=316.130 | | E(DIHE)=0.000 E(IMPR)=78.087 E(VDW )=-283.776 E(ELEC)=-150.093 | | E(CDIH)=2.137 E(NOE )=36.171 E(PLAN)=18.468 | ------------------------------------------------------------------------------- NBONDS: found 61413 intra-atom interactions NBONDS: found 61400 intra-atom interactions NBONDS: found 61346 intra-atom interactions NBONDS: found 61396 intra-atom interactions NBONDS: found 61469 intra-atom interactions NBONDS: found 61420 intra-atom interactions NBONDS: found 61459 intra-atom interactions --------------- step= 14000 at 7.00000 ps -------------------------------- | E(kin)+E(total)=879.545 E(kin)=596.265 temperature=295.474 | | Etotal =283.280 grad(E)=68.031 E(BOND)=210.488 E(ANGL)=364.069 | | E(DIHE)=0.000 E(IMPR)=80.375 E(VDW )=-286.967 E(ELEC)=-142.207 | | E(CDIH)=2.439 E(NOE )=38.504 E(PLAN)=16.578 | ------------------------------------------------------------------------------- NBONDS: found 61597 intra-atom interactions NBONDS: found 61626 intra-atom interactions NBONDS: found 61671 intra-atom interactions NBONDS: found 61755 intra-atom interactions NBONDS: found 61870 intra-atom interactions NBONDS: found 61998 intra-atom interactions NBONDS: found 61994 intra-atom interactions NBONDS: found 62050 intra-atom interactions --------------- step= 14250 at 7.12500 ps -------------------------------- | E(kin)+E(total)=882.750 E(kin)=621.069 temperature=307.766 | | Etotal =261.680 grad(E)=64.085 E(BOND)=206.936 E(ANGL)=339.666 | | E(DIHE)=0.000 E(IMPR)=84.598 E(VDW )=-287.589 E(ELEC)=-134.438 | | E(CDIH)=2.095 E(NOE )=36.623 E(PLAN)=13.789 | ------------------------------------------------------------------------------- NBONDS: found 62034 intra-atom interactions NBONDS: found 62089 intra-atom interactions NBONDS: found 62185 intra-atom interactions NBONDS: found 62286 intra-atom interactions NBONDS: found 62232 intra-atom interactions --------------- step= 14500 at 7.25000 ps -------------------------------- | E(kin)+E(total)=862.955 E(kin)=588.018 temperature=291.388 | | Etotal =274.937 grad(E)=66.480 E(BOND)=214.748 E(ANGL)=351.293 | | E(DIHE)=0.000 E(IMPR)=76.563 E(VDW )=-284.702 E(ELEC)=-142.126 | | E(CDIH)=0.984 E(NOE )=40.775 E(PLAN)=17.400 | ------------------------------------------------------------------------------- NBONDS: found 62119 intra-atom interactions NBONDS: found 62071 intra-atom interactions NBONDS: found 61968 intra-atom interactions NBONDS: found 61933 intra-atom interactions NBONDS: found 61841 intra-atom interactions NBONDS: found 61791 intra-atom interactions NBONDS: found 61722 intra-atom interactions NBONDS: found 61680 intra-atom interactions --------------- step= 14750 at 7.37500 ps -------------------------------- | E(kin)+E(total)=890.425 E(kin)=639.481 temperature=316.890 | | Etotal =250.944 grad(E)=64.737 E(BOND)=205.047 E(ANGL)=324.332 | | E(DIHE)=0.000 E(IMPR)=76.711 E(VDW )=-284.190 E(ELEC)=-137.843 | | E(CDIH)=1.868 E(NOE )=49.539 E(PLAN)=15.479 | ------------------------------------------------------------------------------- NBONDS: found 61649 intra-atom interactions NBONDS: found 61590 intra-atom interactions NBONDS: found 61506 intra-atom interactions NBONDS: found 61488 intra-atom interactions NBONDS: found 61557 intra-atom interactions NBONDS: found 61556 intra-atom interactions NBONDS: found 61608 intra-atom interactions --------------- step= 15000 at 7.50000 ps -------------------------------- | E(kin)+E(total)=891.334 E(kin)=596.757 temperature=295.718 | | Etotal =294.577 grad(E)=68.488 E(BOND)=214.652 E(ANGL)=341.746 | | E(DIHE)=0.000 E(IMPR)=97.668 E(VDW )=-280.366 E(ELEC)=-132.970 | | E(CDIH)=0.025 E(NOE )=38.799 E(PLAN)=15.022 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=882.448 E(kin)=605.421 temperature=300.012 | | Etotal =277.027 grad(E)=66.677 E(BOND)=215.168 E(ANGL)=346.885 | | E(DIHE)=0.000 E(IMPR)=86.097 E(VDW )=-286.470 E(ELEC)=-141.287 | | E(CDIH)=1.918 E(NOE )=38.676 E(PLAN)=16.040 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.757 E(kin)=12.162 temperature=6.027 | | Etotal =15.178 grad(E)=1.301 E(BOND)=9.674 E(ANGL)=10.776 | | E(DIHE)=0.000 E(IMPR)=6.326 E(VDW )=3.950 E(ELEC)=5.120 | | E(CDIH)=1.372 E(NOE )=5.407 E(PLAN)=1.654 | ------------------------------------------------------------------------------- --------------- averages for last 15000 steps ----------------------------- | E(kin)+E(total)=881.496 E(kin)=605.080 temperature=299.843 | | Etotal =276.416 grad(E)=65.521 E(BOND)=207.078 E(ANGL)=343.125 | | E(DIHE)=0.000 E(IMPR)=86.287 E(VDW )=-282.956 E(ELEC)=-135.756 | | E(CDIH)=1.856 E(NOE )=40.828 E(PLAN)=15.955 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 15000 steps ----------------------- | E(kin)+E(total)=20.166 E(kin)=14.481 temperature=7.176 | | Etotal =18.953 grad(E)=2.089 E(BOND)=12.686 E(ANGL)=12.825 | | E(DIHE)=0.000 E(IMPR)=6.933 E(VDW )=6.669 E(ELEC)=6.721 | | E(CDIH)=1.431 E(NOE )=6.099 E(PLAN)=1.970 | ------------------------------------------------------------------------------- NBONDS: found 61676 intra-atom interactions NBONDS: found 61767 intra-atom interactions NBONDS: found 61832 intra-atom interactions NBONDS: found 61877 intra-atom interactions NBONDS: found 61919 intra-atom interactions NBONDS: found 62017 intra-atom interactions NBONDS: found 62186 intra-atom interactions NBONDS: found 62226 intra-atom interactions --------------- step= 15250 at 7.62500 ps -------------------------------- | E(kin)+E(total)=877.258 E(kin)=603.906 temperature=299.261 | | Etotal =273.353 grad(E)=65.404 E(BOND)=212.419 E(ANGL)=344.096 | | E(DIHE)=0.000 E(IMPR)=82.794 E(VDW )=-283.493 E(ELEC)=-140.506 | | E(CDIH)=1.866 E(NOE )=42.554 E(PLAN)=13.623 | ------------------------------------------------------------------------------- NBONDS: found 62250 intra-atom interactions NBONDS: found 62185 intra-atom interactions NBONDS: found 62133 intra-atom interactions NBONDS: found 62091 intra-atom interactions NBONDS: found 61979 intra-atom interactions NBONDS: found 61977 intra-atom interactions NBONDS: found 61963 intra-atom interactions NBONDS: found 61913 intra-atom interactions --------------- step= 15500 at 7.75000 ps -------------------------------- | E(kin)+E(total)=878.019 E(kin)=604.245 temperature=299.429 | | Etotal =273.775 grad(E)=65.845 E(BOND)=218.556 E(ANGL)=341.165 | | E(DIHE)=0.000 E(IMPR)=85.193 E(VDW )=-290.337 E(ELEC)=-135.186 | | E(CDIH)=1.705 E(NOE )=39.465 E(PLAN)=13.214 | ------------------------------------------------------------------------------- NBONDS: found 61931 intra-atom interactions NBONDS: found 61950 intra-atom interactions NBONDS: found 61954 intra-atom interactions NBONDS: found 61990 intra-atom interactions NBONDS: found 62003 intra-atom interactions NBONDS: found 62020 intra-atom interactions NBONDS: found 62085 intra-atom interactions NBONDS: found 62105 intra-atom interactions --------------- step= 15750 at 7.87500 ps -------------------------------- | E(kin)+E(total)=871.056 E(kin)=610.381 temperature=302.469 | | Etotal =260.676 grad(E)=64.282 E(BOND)=199.992 E(ANGL)=355.471 | | E(DIHE)=0.000 E(IMPR)=75.649 E(VDW )=-288.119 E(ELEC)=-142.458 | | E(CDIH)=0.926 E(NOE )=46.793 E(PLAN)=12.422 | ------------------------------------------------------------------------------- NBONDS: found 62122 intra-atom interactions NBONDS: found 62092 intra-atom interactions NBONDS: found 62055 intra-atom interactions NBONDS: found 61997 intra-atom interactions NBONDS: found 61870 intra-atom interactions NBONDS: found 61795 intra-atom interactions NBONDS: found 61735 intra-atom interactions --------------- step= 16000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=879.992 E(kin)=600.073 temperature=297.361 | | Etotal =279.919 grad(E)=66.237 E(BOND)=213.918 E(ANGL)=336.785 | | E(DIHE)=0.000 E(IMPR)=85.947 E(VDW )=-282.186 E(ELEC)=-138.557 | | E(CDIH)=0.466 E(NOE )=47.906 E(PLAN)=15.639 | ------------------------------------------------------------------------------- NBONDS: found 61801 intra-atom interactions NBONDS: found 61812 intra-atom interactions NBONDS: found 61850 intra-atom interactions NBONDS: found 61889 intra-atom interactions NBONDS: found 61877 intra-atom interactions NBONDS: found 61830 intra-atom interactions --------------- step= 16250 at 8.12500 ps -------------------------------- | E(kin)+E(total)=865.148 E(kin)=603.170 temperature=298.896 | | Etotal =261.978 grad(E)=66.305 E(BOND)=209.898 E(ANGL)=335.381 | | E(DIHE)=0.000 E(IMPR)=95.041 E(VDW )=-291.205 E(ELEC)=-146.111 | | E(CDIH)=1.171 E(NOE )=42.969 E(PLAN)=14.834 | ------------------------------------------------------------------------------- NBONDS: found 61619 intra-atom interactions NBONDS: found 61543 intra-atom interactions NBONDS: found 61440 intra-atom interactions NBONDS: found 61301 intra-atom interactions NBONDS: found 61273 intra-atom interactions NBONDS: found 61207 intra-atom interactions NBONDS: found 61155 intra-atom interactions NBONDS: found 61103 intra-atom interactions --------------- step= 16500 at 8.25000 ps -------------------------------- | E(kin)+E(total)=860.957 E(kin)=591.820 temperature=293.272 | | Etotal =269.137 grad(E)=68.349 E(BOND)=219.700 E(ANGL)=346.834 | | E(DIHE)=0.000 E(IMPR)=79.235 E(VDW )=-283.222 E(ELEC)=-144.681 | | E(CDIH)=2.406 E(NOE )=32.578 E(PLAN)=16.286 | ------------------------------------------------------------------------------- NBONDS: found 61115 intra-atom interactions NBONDS: found 61101 intra-atom interactions NBONDS: found 61034 intra-atom interactions NBONDS: found 61013 intra-atom interactions NBONDS: found 60877 intra-atom interactions --------------- step= 16750 at 8.37500 ps -------------------------------- | E(kin)+E(total)=868.939 E(kin)=609.552 temperature=302.059 | | Etotal =259.387 grad(E)=65.993 E(BOND)=204.329 E(ANGL)=336.415 | | E(DIHE)=0.000 E(IMPR)=86.284 E(VDW )=-284.096 E(ELEC)=-141.532 | | E(CDIH)=3.181 E(NOE )=38.648 E(PLAN)=16.158 | ------------------------------------------------------------------------------- NBONDS: found 60793 intra-atom interactions NBONDS: found 60782 intra-atom interactions NBONDS: found 60734 intra-atom interactions NBONDS: found 60762 intra-atom interactions NBONDS: found 60754 intra-atom interactions NBONDS: found 60719 intra-atom interactions NBONDS: found 60733 intra-atom interactions NBONDS: found 60726 intra-atom interactions NBONDS: found 60699 intra-atom interactions --------------- step= 17000 at 8.50000 ps -------------------------------- | E(kin)+E(total)=885.256 E(kin)=587.836 temperature=291.298 | | Etotal =297.420 grad(E)=67.600 E(BOND)=212.892 E(ANGL)=359.795 | | E(DIHE)=0.000 E(IMPR)=86.581 E(VDW )=-281.107 E(ELEC)=-148.392 | | E(CDIH)=2.143 E(NOE )=49.730 E(PLAN)=15.778 | ------------------------------------------------------------------------------- NBONDS: found 60690 intra-atom interactions NBONDS: found 60694 intra-atom interactions NBONDS: found 60712 intra-atom interactions NBONDS: found 60798 intra-atom interactions NBONDS: found 60883 intra-atom interactions NBONDS: found 60965 intra-atom interactions NBONDS: found 61041 intra-atom interactions NBONDS: found 61086 intra-atom interactions --------------- step= 17250 at 8.62500 ps -------------------------------- | E(kin)+E(total)=882.427 E(kin)=612.602 temperature=303.570 | | Etotal =269.825 grad(E)=67.395 E(BOND)=208.415 E(ANGL)=333.256 | | E(DIHE)=0.000 E(IMPR)=92.599 E(VDW )=-286.472 E(ELEC)=-139.255 | | E(CDIH)=4.280 E(NOE )=41.767 E(PLAN)=15.236 | ------------------------------------------------------------------------------- NBONDS: found 61201 intra-atom interactions NBONDS: found 61204 intra-atom interactions NBONDS: found 61234 intra-atom interactions NBONDS: found 61156 intra-atom interactions NBONDS: found 61126 intra-atom interactions NBONDS: found 61178 intra-atom interactions NBONDS: found 61142 intra-atom interactions NBONDS: found 61143 intra-atom interactions --------------- step= 17500 at 8.75000 ps -------------------------------- | E(kin)+E(total)=879.161 E(kin)=611.632 temperature=303.089 | | Etotal =267.529 grad(E)=65.620 E(BOND)=198.932 E(ANGL)=350.654 | | E(DIHE)=0.000 E(IMPR)=82.294 E(VDW )=-283.750 E(ELEC)=-135.756 | | E(CDIH)=3.197 E(NOE )=33.104 E(PLAN)=18.852 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=878.689 E(kin)=605.525 temperature=300.063 | | Etotal =273.163 grad(E)=66.364 E(BOND)=213.651 E(ANGL)=343.194 | | E(DIHE)=0.000 E(IMPR)=85.960 E(VDW )=-284.870 E(ELEC)=-142.347 | | E(CDIH)=1.554 E(NOE )=40.170 E(PLAN)=15.852 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.241 E(kin)=11.829 temperature=5.862 | | Etotal =13.961 grad(E)=1.401 E(BOND)=9.452 E(ANGL)=10.708 | | E(DIHE)=0.000 E(IMPR)=6.155 E(VDW )=4.462 E(ELEC)=5.917 | | E(CDIH)=1.218 E(NOE )=5.405 E(PLAN)=2.168 | ------------------------------------------------------------------------------- --------------- averages for last 17500 steps ----------------------------- | E(kin)+E(total)=881.095 E(kin)=605.144 temperature=299.874 | | Etotal =275.951 grad(E)=65.642 E(BOND)=208.017 E(ANGL)=343.135 | | E(DIHE)=0.000 E(IMPR)=86.240 E(VDW )=-283.230 E(ELEC)=-136.697 | | E(CDIH)=1.813 E(NOE )=40.734 E(PLAN)=15.940 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 17500 steps ----------------------- | E(kin)+E(total)=18.953 E(kin)=14.134 temperature=7.004 | | Etotal =18.359 grad(E)=2.027 E(BOND)=12.490 E(ANGL)=12.545 | | E(DIHE)=0.000 E(IMPR)=6.829 E(VDW )=6.435 E(ELEC)=7.003 | | E(CDIH)=1.406 E(NOE )=6.009 E(PLAN)=2.000 | ------------------------------------------------------------------------------- NBONDS: found 61167 intra-atom interactions NBONDS: found 61147 intra-atom interactions NBONDS: found 61127 intra-atom interactions NBONDS: found 61135 intra-atom interactions NBONDS: found 61136 intra-atom interactions NBONDS: found 61180 intra-atom interactions NBONDS: found 61259 intra-atom interactions NBONDS: found 61298 intra-atom interactions NBONDS: found 61335 intra-atom interactions --------------- step= 17750 at 8.87500 ps -------------------------------- | E(kin)+E(total)=871.866 E(kin)=585.840 temperature=290.308 | | Etotal =286.026 grad(E)=67.653 E(BOND)=221.459 E(ANGL)=345.063 | | E(DIHE)=0.000 E(IMPR)=93.099 E(VDW )=-275.737 E(ELEC)=-151.123 | | E(CDIH)=2.254 E(NOE )=35.464 E(PLAN)=15.545 | ------------------------------------------------------------------------------- NBONDS: found 61331 intra-atom interactions NBONDS: found 61289 intra-atom interactions NBONDS: found 61221 intra-atom interactions NBONDS: found 61112 intra-atom interactions NBONDS: found 61052 intra-atom interactions NBONDS: found 61005 intra-atom interactions NBONDS: found 60942 intra-atom interactions --------------- step= 18000 at 9.00000 ps -------------------------------- | E(kin)+E(total)=889.227 E(kin)=613.345 temperature=303.938 | | Etotal =275.881 grad(E)=65.983 E(BOND)=210.516 E(ANGL)=345.393 | | E(DIHE)=0.000 E(IMPR)=83.922 E(VDW )=-279.990 E(ELEC)=-137.911 | | E(CDIH)=1.474 E(NOE )=37.541 E(PLAN)=14.936 | ------------------------------------------------------------------------------- NBONDS: found 60920 intra-atom interactions NBONDS: found 60904 intra-atom interactions NBONDS: found 60896 intra-atom interactions NBONDS: found 60929 intra-atom interactions NBONDS: found 60968 intra-atom interactions NBONDS: found 61051 intra-atom interactions NBONDS: found 61154 intra-atom interactions NBONDS: found 61234 intra-atom interactions NBONDS: found 61221 intra-atom interactions NBONDS: found 61300 intra-atom interactions --------------- step= 18250 at 9.12500 ps -------------------------------- | E(kin)+E(total)=899.884 E(kin)=595.163 temperature=294.928 | | Etotal =304.721 grad(E)=68.486 E(BOND)=219.664 E(ANGL)=361.919 | | E(DIHE)=0.000 E(IMPR)=90.784 E(VDW )=-282.029 E(ELEC)=-142.501 | | E(CDIH)=0.253 E(NOE )=40.616 E(PLAN)=16.014 | ------------------------------------------------------------------------------- NBONDS: found 61344 intra-atom interactions NBONDS: found 61362 intra-atom interactions NBONDS: found 61375 intra-atom interactions NBONDS: found 61351 intra-atom interactions NBONDS: found 61371 intra-atom interactions NBONDS: found 61383 intra-atom interactions NBONDS: found 61316 intra-atom interactions NBONDS: found 61221 intra-atom interactions NBONDS: found 61226 intra-atom interactions --------------- step= 18500 at 9.25000 ps -------------------------------- | E(kin)+E(total)=877.059 E(kin)=588.867 temperature=291.808 | | Etotal =288.192 grad(E)=66.678 E(BOND)=215.284 E(ANGL)=356.469 | | E(DIHE)=0.000 E(IMPR)=85.820 E(VDW )=-286.182 E(ELEC)=-137.361 | | E(CDIH)=0.732 E(NOE )=40.070 E(PLAN)=13.360 | ------------------------------------------------------------------------------- NBONDS: found 61108 intra-atom interactions NBONDS: found 61063 intra-atom interactions NBONDS: found 61029 intra-atom interactions NBONDS: found 60992 intra-atom interactions NBONDS: found 60926 intra-atom interactions NBONDS: found 60899 intra-atom interactions NBONDS: found 60857 intra-atom interactions NBONDS: found 60825 intra-atom interactions NBONDS: found 60831 intra-atom interactions --------------- step= 18750 at 9.37500 ps -------------------------------- | E(kin)+E(total)=889.053 E(kin)=578.977 temperature=286.908 | | Etotal =310.075 grad(E)=70.160 E(BOND)=234.646 E(ANGL)=336.203 | | E(DIHE)=0.000 E(IMPR)=90.682 E(VDW )=-269.982 E(ELEC)=-142.549 | | E(CDIH)=1.536 E(NOE )=44.722 E(PLAN)=14.817 | ------------------------------------------------------------------------------- NBONDS: found 60876 intra-atom interactions NBONDS: found 60895 intra-atom interactions NBONDS: found 60988 intra-atom interactions NBONDS: found 61030 intra-atom interactions NBONDS: found 61036 intra-atom interactions NBONDS: found 61051 intra-atom interactions NBONDS: found 61086 intra-atom interactions --------------- step= 19000 at 9.50000 ps -------------------------------- | E(kin)+E(total)=882.078 E(kin)=601.117 temperature=297.879 | | Etotal =280.960 grad(E)=67.215 E(BOND)=202.360 E(ANGL)=372.465 | | E(DIHE)=0.000 E(IMPR)=81.392 E(VDW )=-290.287 E(ELEC)=-145.761 | | E(CDIH)=3.861 E(NOE )=41.049 E(PLAN)=15.880 | ------------------------------------------------------------------------------- NBONDS: found 61043 intra-atom interactions NBONDS: found 61145 intra-atom interactions NBONDS: found 61165 intra-atom interactions NBONDS: found 61136 intra-atom interactions NBONDS: found 61166 intra-atom interactions NBONDS: found 61226 intra-atom interactions NBONDS: found 61264 intra-atom interactions NBONDS: found 61342 intra-atom interactions NBONDS: found 61405 intra-atom interactions NBONDS: found 61463 intra-atom interactions --------------- step= 19250 at 9.62500 ps -------------------------------- | E(kin)+E(total)=861.803 E(kin)=605.812 temperature=300.205 | | Etotal =255.991 grad(E)=67.462 E(BOND)=196.222 E(ANGL)=357.248 | | E(DIHE)=0.000 E(IMPR)=85.849 E(VDW )=-290.693 E(ELEC)=-149.831 | | E(CDIH)=3.446 E(NOE )=37.902 E(PLAN)=15.850 | ------------------------------------------------------------------------------- NBONDS: found 61510 intra-atom interactions NBONDS: found 61559 intra-atom interactions NBONDS: found 61536 intra-atom interactions NBONDS: found 61546 intra-atom interactions NBONDS: found 61503 intra-atom interactions NBONDS: found 61486 intra-atom interactions NBONDS: found 61493 intra-atom interactions NBONDS: found 61512 intra-atom interactions --------------- step= 19500 at 9.75000 ps -------------------------------- | E(kin)+E(total)=889.164 E(kin)=594.118 temperature=294.410 | | Etotal =295.046 grad(E)=67.913 E(BOND)=213.722 E(ANGL)=360.215 | | E(DIHE)=0.000 E(IMPR)=93.107 E(VDW )=-291.868 E(ELEC)=-134.674 | | E(CDIH)=0.052 E(NOE )=39.314 E(PLAN)=15.179 | ------------------------------------------------------------------------------- NBONDS: found 61565 intra-atom interactions NBONDS: found 61623 intra-atom interactions NBONDS: found 61759 intra-atom interactions NBONDS: found 61765 intra-atom interactions NBONDS: found 61797 intra-atom interactions NBONDS: found 61837 intra-atom interactions NBONDS: found 61880 intra-atom interactions --------------- step= 19750 at 9.87500 ps -------------------------------- | E(kin)+E(total)=898.029 E(kin)=620.143 temperature=307.307 | | Etotal =277.886 grad(E)=66.980 E(BOND)=196.119 E(ANGL)=358.648 | | E(DIHE)=0.000 E(IMPR)=90.873 E(VDW )=-290.979 E(ELEC)=-134.148 | | E(CDIH)=0.654 E(NOE )=41.562 E(PLAN)=15.156 | ------------------------------------------------------------------------------- NBONDS: found 61879 intra-atom interactions NBONDS: found 61905 intra-atom interactions NBONDS: found 61916 intra-atom interactions NBONDS: found 61879 intra-atom interactions NBONDS: found 61875 intra-atom interactions NBONDS: found 61908 intra-atom interactions NBONDS: found 61842 intra-atom interactions NBONDS: found 61869 intra-atom interactions --------------- step= 20000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=876.685 E(kin)=603.535 temperature=299.077 | | Etotal =273.150 grad(E)=65.887 E(BOND)=211.173 E(ANGL)=353.837 | | E(DIHE)=0.000 E(IMPR)=82.628 E(VDW )=-286.387 E(ELEC)=-139.222 | | E(CDIH)=2.408 E(NOE )=33.961 E(PLAN)=14.753 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=881.017 E(kin)=605.489 temperature=300.045 | | Etotal =275.529 grad(E)=66.728 E(BOND)=209.647 E(ANGL)=346.710 | | E(DIHE)=0.000 E(IMPR)=88.856 E(VDW )=-284.104 E(ELEC)=-140.614 | | E(CDIH)=1.546 E(NOE )=37.962 E(PLAN)=15.526 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.636 E(kin)=12.382 temperature=6.136 | | Etotal =15.920 grad(E)=1.386 E(BOND)=9.902 E(ANGL)=11.323 | | E(DIHE)=0.000 E(IMPR)=5.884 E(VDW )=5.330 E(ELEC)=4.881 | | E(CDIH)=1.254 E(NOE )=4.900 E(PLAN)=1.664 | ------------------------------------------------------------------------------- --------------- averages for last 20000 steps ----------------------------- | E(kin)+E(total)=881.086 E(kin)=605.187 temperature=299.896 | | Etotal =275.899 grad(E)=65.778 E(BOND)=208.221 E(ANGL)=343.581 | | E(DIHE)=0.000 E(IMPR)=86.567 E(VDW )=-283.339 E(ELEC)=-137.187 | | E(CDIH)=1.779 E(NOE )=40.387 E(PLAN)=15.888 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 20000 steps ----------------------- | E(kin)+E(total)=18.123 E(kin)=13.927 temperature=6.902 | | Etotal =18.072 grad(E)=1.991 E(BOND)=12.209 E(ANGL)=12.455 | | E(DIHE)=0.000 E(IMPR)=6.773 E(VDW )=6.314 E(ELEC)=6.897 | | E(CDIH)=1.391 E(NOE )=5.953 E(PLAN)=1.966 | ------------------------------------------------------------------------------- NBONDS: found 61856 intra-atom interactions NBONDS: found 61799 intra-atom interactions NBONDS: found 61761 intra-atom interactions NBONDS: found 61777 intra-atom interactions NBONDS: found 61851 intra-atom interactions NBONDS: found 61870 intra-atom interactions NBONDS: found 61911 intra-atom interactions NBONDS: found 61923 intra-atom interactions NBONDS: found 61902 intra-atom interactions --------------- step= 20250 at 10.12500 ps -------------------------------- | E(kin)+E(total)=875.748 E(kin)=634.015 temperature=314.181 | | Etotal =241.732 grad(E)=64.771 E(BOND)=198.005 E(ANGL)=333.488 | | E(DIHE)=0.000 E(IMPR)=80.482 E(VDW )=-279.850 E(ELEC)=-138.523 | | E(CDIH)=2.682 E(NOE )=29.178 E(PLAN)=16.272 | ------------------------------------------------------------------------------- NBONDS: found 61874 intra-atom interactions NBONDS: found 61949 intra-atom interactions NBONDS: found 62027 intra-atom interactions NBONDS: found 62017 intra-atom interactions NBONDS: found 62062 intra-atom interactions NBONDS: found 62067 intra-atom interactions NBONDS: found 62100 intra-atom interactions NBONDS: found 62077 intra-atom interactions NBONDS: found 62018 intra-atom interactions --------------- step= 20500 at 10.25000 ps -------------------------------- | E(kin)+E(total)=870.693 E(kin)=597.171 temperature=295.923 | | Etotal =273.523 grad(E)=66.933 E(BOND)=214.276 E(ANGL)=355.512 | | E(DIHE)=0.000 E(IMPR)=85.630 E(VDW )=-295.786 E(ELEC)=-142.558 | | E(CDIH)=2.263 E(NOE )=37.220 E(PLAN)=16.966 | ------------------------------------------------------------------------------- NBONDS: found 62037 intra-atom interactions NBONDS: found 62075 intra-atom interactions NBONDS: found 62037 intra-atom interactions NBONDS: found 62047 intra-atom interactions NBONDS: found 62121 intra-atom interactions NBONDS: found 62131 intra-atom interactions NBONDS: found 62123 intra-atom interactions NBONDS: found 62158 intra-atom interactions NBONDS: found 62083 intra-atom interactions --------------- step= 20750 at 10.37500 ps -------------------------------- | E(kin)+E(total)=886.066 E(kin)=595.554 temperature=295.122 | | Etotal =290.512 grad(E)=66.027 E(BOND)=218.665 E(ANGL)=364.170 | | E(DIHE)=0.000 E(IMPR)=83.343 E(VDW )=-285.021 E(ELEC)=-144.629 | | E(CDIH)=1.083 E(NOE )=35.072 E(PLAN)=17.828 | ------------------------------------------------------------------------------- NBONDS: found 62079 intra-atom interactions NBONDS: found 62032 intra-atom interactions NBONDS: found 62053 intra-atom interactions NBONDS: found 62038 intra-atom interactions NBONDS: found 62010 intra-atom interactions NBONDS: found 61983 intra-atom interactions NBONDS: found 61893 intra-atom interactions --------------- step= 21000 at 10.50000 ps -------------------------------- | E(kin)+E(total)=890.214 E(kin)=607.780 temperature=301.180 | | Etotal =282.434 grad(E)=67.301 E(BOND)=201.212 E(ANGL)=372.052 | | E(DIHE)=0.000 E(IMPR)=83.602 E(VDW )=-291.164 E(ELEC)=-136.382 | | E(CDIH)=2.536 E(NOE )=36.814 E(PLAN)=13.764 | ------------------------------------------------------------------------------- NBONDS: found 61903 intra-atom interactions NBONDS: found 61860 intra-atom interactions NBONDS: found 61833 intra-atom interactions NBONDS: found 61833 intra-atom interactions NBONDS: found 61818 intra-atom interactions NBONDS: found 61789 intra-atom interactions NBONDS: found 61790 intra-atom interactions NBONDS: found 61803 intra-atom interactions --------------- step= 21250 at 10.62500 ps -------------------------------- | E(kin)+E(total)=887.864 E(kin)=602.591 temperature=298.609 | | Etotal =285.274 grad(E)=65.856 E(BOND)=216.091 E(ANGL)=341.118 | | E(DIHE)=0.000 E(IMPR)=91.817 E(VDW )=-282.295 E(ELEC)=-142.661 | | E(CDIH)=3.616 E(NOE )=41.616 E(PLAN)=15.971 | ------------------------------------------------------------------------------- NBONDS: found 61865 intra-atom interactions NBONDS: found 61895 intra-atom interactions NBONDS: found 61920 intra-atom interactions NBONDS: found 61843 intra-atom interactions NBONDS: found 61786 intra-atom interactions NBONDS: found 61702 intra-atom interactions --------------- step= 21500 at 10.75000 ps -------------------------------- | E(kin)+E(total)=876.393 E(kin)=611.827 temperature=303.186 | | Etotal =264.565 grad(E)=64.410 E(BOND)=209.332 E(ANGL)=345.930 | | E(DIHE)=0.000 E(IMPR)=91.574 E(VDW )=-289.899 E(ELEC)=-152.371 | | E(CDIH)=3.313 E(NOE )=41.362 E(PLAN)=15.325 | ------------------------------------------------------------------------------- NBONDS: found 61589 intra-atom interactions NBONDS: found 61573 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.48 A apart NBONDS: found 61556 intra-atom interactions NBONDS: found 61434 intra-atom interactions NBONDS: found 61380 intra-atom interactions NBONDS: found 61415 intra-atom interactions NBONDS: found 61455 intra-atom interactions NBONDS: found 61463 intra-atom interactions NBONDS: found 61499 intra-atom interactions --------------- step= 21750 at 10.87500 ps -------------------------------- | E(kin)+E(total)=880.421 E(kin)=587.914 temperature=291.336 | | Etotal =292.507 grad(E)=68.360 E(BOND)=232.305 E(ANGL)=346.428 | | E(DIHE)=0.000 E(IMPR)=91.179 E(VDW )=-287.034 E(ELEC)=-148.430 | | E(CDIH)=3.840 E(NOE )=37.964 E(PLAN)=16.255 | ------------------------------------------------------------------------------- NBONDS: found 61496 intra-atom interactions NBONDS: found 61506 intra-atom interactions NBONDS: found 61556 intra-atom interactions NBONDS: found 61580 intra-atom interactions NBONDS: found 61512 intra-atom interactions NBONDS: found 61473 intra-atom interactions --------------- step= 22000 at 11.00000 ps -------------------------------- | E(kin)+E(total)=887.367 E(kin)=590.435 temperature=292.585 | | Etotal =296.932 grad(E)=69.250 E(BOND)=221.048 E(ANGL)=342.741 | | E(DIHE)=0.000 E(IMPR)=91.288 E(VDW )=-286.480 E(ELEC)=-134.050 | | E(CDIH)=0.438 E(NOE )=41.806 E(PLAN)=20.142 | ------------------------------------------------------------------------------- NBONDS: found 61440 intra-atom interactions NBONDS: found 61518 intra-atom interactions NBONDS: found 61486 intra-atom interactions NBONDS: found 61545 intra-atom interactions NBONDS: found 61529 intra-atom interactions NBONDS: found 61551 intra-atom interactions NBONDS: found 61610 intra-atom interactions NBONDS: found 61617 intra-atom interactions --------------- step= 22250 at 11.12500 ps -------------------------------- | E(kin)+E(total)=873.513 E(kin)=605.374 temperature=299.988 | | Etotal =268.139 grad(E)=66.303 E(BOND)=203.471 E(ANGL)=344.429 | | E(DIHE)=0.000 E(IMPR)=93.639 E(VDW )=-285.584 E(ELEC)=-147.711 | | E(CDIH)=2.013 E(NOE )=39.630 E(PLAN)=18.252 | ------------------------------------------------------------------------------- NBONDS: found 61611 intra-atom interactions NBONDS: found 61633 intra-atom interactions NBONDS: found 61547 intra-atom interactions NBONDS: found 61559 intra-atom interactions NBONDS: found 61488 intra-atom interactions NBONDS: found 61462 intra-atom interactions NBONDS: found 61495 intra-atom interactions NBONDS: found 61517 intra-atom interactions --------------- step= 22500 at 11.25000 ps -------------------------------- | E(kin)+E(total)=877.275 E(kin)=603.830 temperature=299.223 | | Etotal =273.445 grad(E)=66.931 E(BOND)=194.536 E(ANGL)=360.412 | | E(DIHE)=0.000 E(IMPR)=87.736 E(VDW )=-284.102 E(ELEC)=-141.396 | | E(CDIH)=0.630 E(NOE )=38.156 E(PLAN)=17.473 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=881.805 E(kin)=605.467 temperature=300.034 | | Etotal =276.338 grad(E)=66.445 E(BOND)=211.018 E(ANGL)=348.239 | | E(DIHE)=0.000 E(IMPR)=88.469 E(VDW )=-286.067 E(ELEC)=-142.150 | | E(CDIH)=1.981 E(NOE )=39.265 E(PLAN)=15.583 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.032 E(kin)=12.097 temperature=5.994 | | Etotal =14.707 grad(E)=1.349 E(BOND)=9.817 E(ANGL)=11.465 | | E(DIHE)=0.000 E(IMPR)=6.056 E(VDW )=4.012 E(ELEC)=5.085 | | E(CDIH)=1.476 E(NOE )=5.535 E(PLAN)=2.241 | ------------------------------------------------------------------------------- --------------- averages for last 22500 steps ----------------------------- | E(kin)+E(total)=881.165 E(kin)=605.218 temperature=299.911 | | Etotal =275.947 grad(E)=65.852 E(BOND)=208.531 E(ANGL)=344.099 | | E(DIHE)=0.000 E(IMPR)=86.779 E(VDW )=-283.642 E(ELEC)=-137.738 | | E(CDIH)=1.802 E(NOE )=40.263 E(PLAN)=15.854 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 22500 steps ----------------------- | E(kin)+E(total)=17.352 E(kin)=13.736 temperature=6.807 | | Etotal =17.731 grad(E)=1.942 E(BOND)=11.999 E(ANGL)=12.435 | | E(DIHE)=0.000 E(IMPR)=6.724 E(VDW )=6.162 E(ELEC)=6.898 | | E(CDIH)=1.402 E(NOE )=5.918 E(PLAN)=2.001 | ------------------------------------------------------------------------------- NBONDS: found 61542 intra-atom interactions NBONDS: found 61491 intra-atom interactions NBONDS: found 61460 intra-atom interactions NBONDS: found 61483 intra-atom interactions NBONDS: found 61502 intra-atom interactions NBONDS: found 61447 intra-atom interactions --------------- step= 22750 at 11.37500 ps -------------------------------- | E(kin)+E(total)=880.395 E(kin)=633.905 temperature=314.127 | | Etotal =246.490 grad(E)=65.519 E(BOND)=209.880 E(ANGL)=331.115 | | E(DIHE)=0.000 E(IMPR)=83.209 E(VDW )=-292.983 E(ELEC)=-143.804 | | E(CDIH)=1.182 E(NOE )=42.371 E(PLAN)=15.520 | ------------------------------------------------------------------------------- NBONDS: found 61428 intra-atom interactions NBONDS: found 61398 intra-atom interactions NBONDS: found 61461 intra-atom interactions NBONDS: found 61464 intra-atom interactions NBONDS: found 61470 intra-atom interactions NBONDS: found 61507 intra-atom interactions NBONDS: found 61486 intra-atom interactions NBONDS: found 61477 intra-atom interactions --------------- step= 23000 at 11.50000 ps -------------------------------- | E(kin)+E(total)=871.507 E(kin)=624.844 temperature=309.637 | | Etotal =246.662 grad(E)=67.137 E(BOND)=200.320 E(ANGL)=342.504 | | E(DIHE)=0.000 E(IMPR)=85.022 E(VDW )=-292.535 E(ELEC)=-151.478 | | E(CDIH)=1.917 E(NOE )=45.619 E(PLAN)=15.293 | ------------------------------------------------------------------------------- NBONDS: found 61471 intra-atom interactions NBONDS: found 61460 intra-atom interactions NBONDS: found 61420 intra-atom interactions NBONDS: found 61337 intra-atom interactions NBONDS: found 61270 intra-atom interactions --------------- step= 23250 at 11.62500 ps -------------------------------- | E(kin)+E(total)=879.567 E(kin)=605.055 temperature=299.830 | | Etotal =274.512 grad(E)=69.695 E(BOND)=198.441 E(ANGL)=361.335 | | E(DIHE)=0.000 E(IMPR)=95.769 E(VDW )=-292.061 E(ELEC)=-139.515 | | E(CDIH)=2.074 E(NOE )=34.906 E(PLAN)=13.563 | ------------------------------------------------------------------------------- NBONDS: found 61349 intra-atom interactions NBONDS: found 61395 intra-atom interactions NBONDS: found 61529 intra-atom interactions NBONDS: found 61615 intra-atom interactions NBONDS: found 61635 intra-atom interactions NBONDS: found 61693 intra-atom interactions NBONDS: found 61649 intra-atom interactions --------------- step= 23500 at 11.75000 ps -------------------------------- | E(kin)+E(total)=874.024 E(kin)=593.135 temperature=293.923 | | Etotal =280.889 grad(E)=67.955 E(BOND)=212.194 E(ANGL)=364.027 | | E(DIHE)=0.000 E(IMPR)=91.855 E(VDW )=-292.379 E(ELEC)=-149.013 | | E(CDIH)=2.084 E(NOE )=35.832 E(PLAN)=16.289 | ------------------------------------------------------------------------------- NBONDS: found 61639 intra-atom interactions NBONDS: found 61639 intra-atom interactions NBONDS: found 61615 intra-atom interactions NBONDS: found 61570 intra-atom interactions NBONDS: found 61595 intra-atom interactions NBONDS: found 61636 intra-atom interactions --------------- step= 23750 at 11.87500 ps -------------------------------- | E(kin)+E(total)=862.721 E(kin)=590.926 temperature=292.829 | | Etotal =271.795 grad(E)=67.494 E(BOND)=233.616 E(ANGL)=337.165 | | E(DIHE)=0.000 E(IMPR)=81.498 E(VDW )=-283.790 E(ELEC)=-150.873 | | E(CDIH)=3.156 E(NOE )=33.743 E(PLAN)=17.281 | ------------------------------------------------------------------------------- NBONDS: found 61654 intra-atom interactions NBONDS: found 61692 intra-atom interactions NBONDS: found 61685 intra-atom interactions NBONDS: found 61702 intra-atom interactions NBONDS: found 61672 intra-atom interactions NBONDS: found 61675 intra-atom interactions --------------- step= 24000 at 12.00000 ps -------------------------------- | E(kin)+E(total)=873.969 E(kin)=616.260 temperature=305.383 | | Etotal =257.709 grad(E)=64.406 E(BOND)=208.505 E(ANGL)=362.751 | | E(DIHE)=0.000 E(IMPR)=75.059 E(VDW )=-292.308 E(ELEC)=-145.956 | | E(CDIH)=1.272 E(NOE )=35.234 E(PLAN)=13.151 | ------------------------------------------------------------------------------- NBONDS: found 61697 intra-atom interactions NBONDS: found 61745 intra-atom interactions NBONDS: found 61836 intra-atom interactions NBONDS: found 61821 intra-atom interactions NBONDS: found 61868 intra-atom interactions NBONDS: found 61830 intra-atom interactions NBONDS: found 61851 intra-atom interactions NBONDS: found 61865 intra-atom interactions --------------- step= 24250 at 12.12500 ps -------------------------------- | E(kin)+E(total)=879.338 E(kin)=580.495 temperature=287.660 | | Etotal =298.843 grad(E)=67.764 E(BOND)=224.148 E(ANGL)=349.968 | | E(DIHE)=0.000 E(IMPR)=107.234 E(VDW )=-292.710 E(ELEC)=-140.521 | | E(CDIH)=1.180 E(NOE )=35.192 E(PLAN)=14.352 | ------------------------------------------------------------------------------- NBONDS: found 61872 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.47 A apart NBONDS: found 61895 intra-atom interactions NBONDS: found 61927 intra-atom interactions NBONDS: found 61942 intra-atom interactions NBONDS: found 61982 intra-atom interactions NBONDS: found 62009 intra-atom interactions NBONDS: found 61989 intra-atom interactions NBONDS: found 61969 intra-atom interactions NBONDS: found 61973 intra-atom interactions NBONDS: found 61939 intra-atom interactions --------------- step= 24500 at 12.25000 ps -------------------------------- | E(kin)+E(total)=879.415 E(kin)=595.899 temperature=295.293 | | Etotal =283.516 grad(E)=68.374 E(BOND)=215.195 E(ANGL)=369.621 | | E(DIHE)=0.000 E(IMPR)=77.820 E(VDW )=-296.184 E(ELEC)=-136.558 | | E(CDIH)=1.056 E(NOE )=38.249 E(PLAN)=14.317 | ------------------------------------------------------------------------------- NBONDS: found 61980 intra-atom interactions NBONDS: found 61968 intra-atom interactions NBONDS: found 61990 intra-atom interactions NBONDS: found 62015 intra-atom interactions NBONDS: found 62043 intra-atom interactions NBONDS: found 62025 intra-atom interactions NBONDS: found 62052 intra-atom interactions NBONDS: found 62046 intra-atom interactions NBONDS: found 62005 intra-atom interactions NBONDS: found 61962 intra-atom interactions --------------- step= 24750 at 12.37500 ps -------------------------------- | E(kin)+E(total)=895.387 E(kin)=587.739 temperature=291.249 | | Etotal =307.648 grad(E)=70.819 E(BOND)=216.432 E(ANGL)=355.082 | | E(DIHE)=0.000 E(IMPR)=102.300 E(VDW )=-286.569 E(ELEC)=-142.332 | | E(CDIH)=1.127 E(NOE )=47.290 E(PLAN)=14.318 | ------------------------------------------------------------------------------- NBONDS: found 61916 intra-atom interactions NBONDS: found 61834 intra-atom interactions NBONDS: found 61756 intra-atom interactions NBONDS: found 61688 intra-atom interactions NBONDS: found 61658 intra-atom interactions NBONDS: found 61593 intra-atom interactions NBONDS: found 61564 intra-atom interactions NBONDS: found 61598 intra-atom interactions --------------- step= 25000 at 12.50000 ps -------------------------------- | E(kin)+E(total)=880.701 E(kin)=588.148 temperature=291.452 | | Etotal =292.554 grad(E)=69.922 E(BOND)=211.379 E(ANGL)=368.430 | | E(DIHE)=0.000 E(IMPR)=89.165 E(VDW )=-288.242 E(ELEC)=-139.079 | | E(CDIH)=2.828 E(NOE )=30.926 E(PLAN)=17.147 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=880.297 E(kin)=605.469 temperature=300.035 | | Etotal =274.829 grad(E)=67.648 E(BOND)=214.162 E(ANGL)=350.023 | | E(DIHE)=0.000 E(IMPR)=90.949 E(VDW )=-288.518 E(ELEC)=-144.936 | | E(CDIH)=1.419 E(NOE )=36.412 E(PLAN)=15.316 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.102 E(kin)=12.307 temperature=6.099 | | Etotal =14.873 grad(E)=1.438 E(BOND)=9.615 E(ANGL)=11.350 | | E(DIHE)=0.000 E(IMPR)=6.409 E(VDW )=3.563 E(ELEC)=4.397 | | E(CDIH)=1.107 E(NOE )=4.988 E(PLAN)=2.016 | ------------------------------------------------------------------------------- --------------- averages for last 25000 steps ----------------------------- | E(kin)+E(total)=881.079 E(kin)=605.243 temperature=299.923 | | Etotal =275.836 grad(E)=66.031 E(BOND)=209.094 E(ANGL)=344.691 | | E(DIHE)=0.000 E(IMPR)=87.196 E(VDW )=-284.130 E(ELEC)=-138.458 | | E(CDIH)=1.764 E(NOE )=39.878 E(PLAN)=15.801 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 25000 steps ----------------------- | E(kin)+E(total)=16.713 E(kin)=13.600 temperature=6.740 | | Etotal =17.469 grad(E)=1.972 E(BOND)=11.902 E(ANGL)=12.458 | | E(DIHE)=0.000 E(IMPR)=6.809 E(VDW )=6.130 E(ELEC)=7.030 | | E(CDIH)=1.380 E(NOE )=5.945 E(PLAN)=2.009 | ------------------------------------------------------------------------------- NBONDS: found 61586 intra-atom interactions NBONDS: found 61572 intra-atom interactions NBONDS: found 61550 intra-atom interactions NBONDS: found 61575 intra-atom interactions NBONDS: found 61595 intra-atom interactions NBONDS: found 61618 intra-atom interactions NBONDS: found 61650 intra-atom interactions NBONDS: found 61584 intra-atom interactions --------------- step= 25250 at 12.62500 ps -------------------------------- | E(kin)+E(total)=879.815 E(kin)=607.380 temperature=300.982 | | Etotal =272.435 grad(E)=67.846 E(BOND)=203.705 E(ANGL)=363.643 | | E(DIHE)=0.000 E(IMPR)=88.245 E(VDW )=-289.396 E(ELEC)=-142.491 | | E(CDIH)=0.224 E(NOE )=31.181 E(PLAN)=17.324 | ------------------------------------------------------------------------------- NBONDS: found 61564 intra-atom interactions NBONDS: found 61373 intra-atom interactions NBONDS: found 61303 intra-atom interactions NBONDS: found 61185 intra-atom interactions NBONDS: found 61187 intra-atom interactions NBONDS: found 61135 intra-atom interactions --------------- step= 25500 at 12.75000 ps -------------------------------- | E(kin)+E(total)=898.808 E(kin)=588.968 temperature=291.858 | | Etotal =309.840 grad(E)=68.565 E(BOND)=220.488 E(ANGL)=364.296 | | E(DIHE)=0.000 E(IMPR)=94.525 E(VDW )=-285.369 E(ELEC)=-135.332 | | E(CDIH)=1.705 E(NOE )=32.912 E(PLAN)=16.615 | ------------------------------------------------------------------------------- NBONDS: found 61136 intra-atom interactions NBONDS: found 61080 intra-atom interactions NBONDS: found 61052 intra-atom interactions NBONDS: found 61054 intra-atom interactions NBONDS: found 60972 intra-atom interactions NBONDS: found 60894 intra-atom interactions NBONDS: found 60847 intra-atom interactions NBONDS: found 60823 intra-atom interactions --------------- step= 25750 at 12.87500 ps -------------------------------- | E(kin)+E(total)=887.831 E(kin)=604.564 temperature=299.587 | | Etotal =283.267 grad(E)=68.237 E(BOND)=236.257 E(ANGL)=343.296 | | E(DIHE)=0.000 E(IMPR)=87.323 E(VDW )=-290.500 E(ELEC)=-141.847 | | E(CDIH)=2.658 E(NOE )=33.927 E(PLAN)=12.154 | ------------------------------------------------------------------------------- NBONDS: found 60747 intra-atom interactions NBONDS: found 60766 intra-atom interactions NBONDS: found 60729 intra-atom interactions NBONDS: found 60732 intra-atom interactions NBONDS: found 60747 intra-atom interactions NBONDS: found 60729 intra-atom interactions NBONDS: found 60789 intra-atom interactions NBONDS: found 60864 intra-atom interactions NBONDS: found 60897 intra-atom interactions --------------- step= 26000 at 13.00000 ps -------------------------------- | E(kin)+E(total)=873.136 E(kin)=612.593 temperature=303.566 | | Etotal =260.543 grad(E)=67.959 E(BOND)=207.342 E(ANGL)=338.078 | | E(DIHE)=0.000 E(IMPR)=90.518 E(VDW )=-293.323 E(ELEC)=-148.945 | | E(CDIH)=4.155 E(NOE )=47.591 E(PLAN)=15.126 | ------------------------------------------------------------------------------- NBONDS: found 60957 intra-atom interactions NBONDS: found 61017 intra-atom interactions NBONDS: found 61019 intra-atom interactions NBONDS: found 61097 intra-atom interactions NBONDS: found 61163 intra-atom interactions NBONDS: found 61222 intra-atom interactions NBONDS: found 61225 intra-atom interactions --------------- step= 26250 at 13.12500 ps -------------------------------- | E(kin)+E(total)=887.369 E(kin)=609.749 temperature=302.156 | | Etotal =277.621 grad(E)=69.638 E(BOND)=210.164 E(ANGL)=345.380 | | E(DIHE)=0.000 E(IMPR)=97.325 E(VDW )=-285.190 E(ELEC)=-139.916 | | E(CDIH)=2.275 E(NOE )=30.152 E(PLAN)=17.430 | ------------------------------------------------------------------------------- NBONDS: found 61281 intra-atom interactions NBONDS: found 61323 intra-atom interactions NBONDS: found 61382 intra-atom interactions NBONDS: found 61415 intra-atom interactions NBONDS: found 61425 intra-atom interactions NBONDS: found 61502 intra-atom interactions NBONDS: found 61503 intra-atom interactions NBONDS: found 61458 intra-atom interactions --------------- step= 26500 at 13.25000 ps -------------------------------- | E(kin)+E(total)=877.540 E(kin)=614.002 temperature=304.264 | | Etotal =263.537 grad(E)=68.318 E(BOND)=200.448 E(ANGL)=350.322 | | E(DIHE)=0.000 E(IMPR)=80.986 E(VDW )=-288.423 E(ELEC)=-143.169 | | E(CDIH)=0.600 E(NOE )=45.402 E(PLAN)=17.371 | ------------------------------------------------------------------------------- NBONDS: found 61453 intra-atom interactions NBONDS: found 61437 intra-atom interactions NBONDS: found 61505 intra-atom interactions NBONDS: found 61502 intra-atom interactions NBONDS: found 61514 intra-atom interactions NBONDS: found 61605 intra-atom interactions NBONDS: found 61701 intra-atom interactions NBONDS: found 61764 intra-atom interactions NBONDS: found 61823 intra-atom interactions --------------- step= 26750 at 13.37500 ps -------------------------------- | E(kin)+E(total)=878.992 E(kin)=617.116 temperature=305.807 | | Etotal =261.876 grad(E)=68.441 E(BOND)=217.392 E(ANGL)=329.218 | | E(DIHE)=0.000 E(IMPR)=95.108 E(VDW )=-292.029 E(ELEC)=-145.396 | | E(CDIH)=1.261 E(NOE )=38.275 E(PLAN)=18.046 | ------------------------------------------------------------------------------- NBONDS: found 61882 intra-atom interactions NBONDS: found 61900 intra-atom interactions NBONDS: found 61952 intra-atom interactions NBONDS: found 62037 intra-atom interactions NBONDS: found 62058 intra-atom interactions NBONDS: found 62156 intra-atom interactions NBONDS: found 62181 intra-atom interactions NBONDS: found 62227 intra-atom interactions NBONDS: found 62253 intra-atom interactions NBONDS: found 62232 intra-atom interactions --------------- step= 27000 at 13.50000 ps -------------------------------- | E(kin)+E(total)=908.001 E(kin)=607.452 temperature=301.018 | | Etotal =300.549 grad(E)=69.278 E(BOND)=222.303 E(ANGL)=366.442 | | E(DIHE)=0.000 E(IMPR)=89.572 E(VDW )=-291.077 E(ELEC)=-148.855 | | E(CDIH)=1.252 E(NOE )=46.542 E(PLAN)=14.370 | ------------------------------------------------------------------------------- NBONDS: found 62189 intra-atom interactions NBONDS: found 62184 intra-atom interactions NBONDS: found 62162 intra-atom interactions NBONDS: found 62145 intra-atom interactions NBONDS: found 62166 intra-atom interactions NBONDS: found 62116 intra-atom interactions NBONDS: found 62152 intra-atom interactions --------------- step= 27250 at 13.62500 ps -------------------------------- | E(kin)+E(total)=891.581 E(kin)=607.978 temperature=301.279 | | Etotal =283.603 grad(E)=69.607 E(BOND)=201.178 E(ANGL)=366.821 | | E(DIHE)=0.000 E(IMPR)=89.991 E(VDW )=-288.771 E(ELEC)=-137.707 | | E(CDIH)=0.624 E(NOE )=38.945 E(PLAN)=12.522 | ------------------------------------------------------------------------------- NBONDS: found 62147 intra-atom interactions NBONDS: found 62152 intra-atom interactions NBONDS: found 62144 intra-atom interactions NBONDS: found 62188 intra-atom interactions NBONDS: found 62178 intra-atom interactions NBONDS: found 62192 intra-atom interactions NBONDS: found 62100 intra-atom interactions NBONDS: found 62145 intra-atom interactions --------------- step= 27500 at 13.75000 ps -------------------------------- | E(kin)+E(total)=882.976 E(kin)=615.286 temperature=304.900 | | Etotal =267.691 grad(E)=66.739 E(BOND)=197.430 E(ANGL)=344.454 | | E(DIHE)=0.000 E(IMPR)=94.251 E(VDW )=-287.070 E(ELEC)=-144.119 | | E(CDIH)=2.220 E(NOE )=42.401 E(PLAN)=18.123 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=886.149 E(kin)=605.481 temperature=300.041 | | Etotal =280.668 grad(E)=68.919 E(BOND)=214.025 E(ANGL)=349.597 | | E(DIHE)=0.000 E(IMPR)=93.615 E(VDW )=-289.137 E(ELEC)=-141.982 | | E(CDIH)=1.572 E(NOE )=37.252 E(PLAN)=15.725 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.479 E(kin)=12.632 temperature=6.260 | | Etotal =14.762 grad(E)=1.434 E(BOND)=9.336 E(ANGL)=12.364 | | E(DIHE)=0.000 E(IMPR)=6.899 E(VDW )=3.548 E(ELEC)=3.867 | | E(CDIH)=1.135 E(NOE )=4.817 E(PLAN)=1.859 | ------------------------------------------------------------------------------- --------------- averages for last 27500 steps ----------------------------- | E(kin)+E(total)=881.540 E(kin)=605.265 temperature=299.934 | | Etotal =276.275 grad(E)=66.294 E(BOND)=209.543 E(ANGL)=345.137 | | E(DIHE)=0.000 E(IMPR)=87.779 E(VDW )=-284.585 E(ELEC)=-138.778 | | E(CDIH)=1.746 E(NOE )=39.639 E(PLAN)=15.794 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 27500 steps ----------------------- | E(kin)+E(total)=16.205 E(kin)=13.515 temperature=6.697 | | Etotal =17.296 grad(E)=2.101 E(BOND)=11.778 E(ANGL)=12.529 | | E(DIHE)=0.000 E(IMPR)=7.063 E(VDW )=6.114 E(ELEC)=6.879 | | E(CDIH)=1.361 E(NOE )=5.900 E(PLAN)=1.996 | ------------------------------------------------------------------------------- NBONDS: found 62108 intra-atom interactions NBONDS: found 62102 intra-atom interactions NBONDS: found 62150 intra-atom interactions NBONDS: found 62188 intra-atom interactions NBONDS: found 62173 intra-atom interactions NBONDS: found 62171 intra-atom interactions NBONDS: found 62084 intra-atom interactions --------------- step= 27750 at 13.87500 ps -------------------------------- | E(kin)+E(total)=862.570 E(kin)=598.420 temperature=296.542 | | Etotal =264.150 grad(E)=68.567 E(BOND)=193.776 E(ANGL)=353.406 | | E(DIHE)=0.000 E(IMPR)=98.430 E(VDW )=-287.861 E(ELEC)=-143.524 | | E(CDIH)=1.471 E(NOE )=32.524 E(PLAN)=15.929 | ------------------------------------------------------------------------------- NBONDS: found 62084 intra-atom interactions NBONDS: found 62025 intra-atom interactions NBONDS: found 61943 intra-atom interactions NBONDS: found 61856 intra-atom interactions NBONDS: found 61845 intra-atom interactions NBONDS: found 61764 intra-atom interactions --------------- step= 28000 at 14.00000 ps -------------------------------- | E(kin)+E(total)=868.368 E(kin)=629.635 temperature=312.010 | | Etotal =238.734 grad(E)=67.267 E(BOND)=198.453 E(ANGL)=342.410 | | E(DIHE)=0.000 E(IMPR)=82.092 E(VDW )=-291.354 E(ELEC)=-142.365 | | E(CDIH)=0.479 E(NOE )=34.413 E(PLAN)=14.605 | ------------------------------------------------------------------------------- NBONDS: found 61727 intra-atom interactions NBONDS: found 61723 intra-atom interactions NBONDS: found 61728 intra-atom interactions NBONDS: found 61706 intra-atom interactions NBONDS: found 61735 intra-atom interactions NBONDS: found 61703 intra-atom interactions --------------- step= 28250 at 14.12500 ps -------------------------------- | E(kin)+E(total)=880.203 E(kin)=610.311 temperature=302.435 | | Etotal =269.892 grad(E)=65.420 E(BOND)=206.763 E(ANGL)=356.059 | | E(DIHE)=0.000 E(IMPR)=78.251 E(VDW )=-288.113 E(ELEC)=-144.043 | | E(CDIH)=1.358 E(NOE )=43.371 E(PLAN)=16.245 | ------------------------------------------------------------------------------- NBONDS: found 61707 intra-atom interactions NBONDS: found 61666 intra-atom interactions NBONDS: found 61639 intra-atom interactions NBONDS: found 61579 intra-atom interactions NBONDS: found 61604 intra-atom interactions NBONDS: found 61618 intra-atom interactions --------------- step= 28500 at 14.25000 ps -------------------------------- | E(kin)+E(total)=885.997 E(kin)=615.221 temperature=304.868 | | Etotal =270.775 grad(E)=66.308 E(BOND)=207.842 E(ANGL)=353.887 | | E(DIHE)=0.000 E(IMPR)=93.457 E(VDW )=-292.303 E(ELEC)=-141.184 | | E(CDIH)=0.845 E(NOE )=34.692 E(PLAN)=13.541 | ------------------------------------------------------------------------------- NBONDS: found 61591 intra-atom interactions NBONDS: found 61633 intra-atom interactions NBONDS: found 61745 intra-atom interactions NBONDS: found 61795 intra-atom interactions NBONDS: found 61902 intra-atom interactions NBONDS: found 61952 intra-atom interactions --------------- step= 28750 at 14.37500 ps -------------------------------- | E(kin)+E(total)=898.041 E(kin)=616.681 temperature=305.591 | | Etotal =281.360 grad(E)=69.385 E(BOND)=217.563 E(ANGL)=345.234 | | E(DIHE)=0.000 E(IMPR)=90.686 E(VDW )=-284.724 E(ELEC)=-141.721 | | E(CDIH)=1.893 E(NOE )=32.480 E(PLAN)=19.949 | ------------------------------------------------------------------------------- NBONDS: found 61924 intra-atom interactions NBONDS: found 61903 intra-atom interactions NBONDS: found 61876 intra-atom interactions NBONDS: found 61830 intra-atom interactions NBONDS: found 61839 intra-atom interactions NBONDS: found 61834 intra-atom interactions --------------- step= 29000 at 14.50000 ps -------------------------------- | E(kin)+E(total)=893.270 E(kin)=601.620 temperature=298.128 | | Etotal =291.650 grad(E)=68.083 E(BOND)=224.496 E(ANGL)=339.923 | | E(DIHE)=0.000 E(IMPR)=96.256 E(VDW )=-282.521 E(ELEC)=-132.343 | | E(CDIH)=1.167 E(NOE )=29.130 E(PLAN)=15.542 | ------------------------------------------------------------------------------- NBONDS: found 61840 intra-atom interactions NBONDS: found 61999 intra-atom interactions NBONDS: found 62123 intra-atom interactions NBONDS: found 62156 intra-atom interactions NBONDS: found 62175 intra-atom interactions --------------- step= 29250 at 14.62500 ps -------------------------------- | E(kin)+E(total)=881.887 E(kin)=602.902 temperature=298.763 | | Etotal =278.986 grad(E)=69.019 E(BOND)=225.833 E(ANGL)=339.084 | | E(DIHE)=0.000 E(IMPR)=88.297 E(VDW )=-291.030 E(ELEC)=-136.056 | | E(CDIH)=2.328 E(NOE )=36.879 E(PLAN)=13.650 | ------------------------------------------------------------------------------- NBONDS: found 62210 intra-atom interactions NBONDS: found 62201 intra-atom interactions NBONDS: found 62211 intra-atom interactions NBONDS: found 62176 intra-atom interactions NBONDS: found 62193 intra-atom interactions NBONDS: found 62112 intra-atom interactions --------------- step= 29500 at 14.75000 ps -------------------------------- | E(kin)+E(total)=886.737 E(kin)=603.646 temperature=299.132 | | Etotal =283.091 grad(E)=68.911 E(BOND)=216.705 E(ANGL)=348.178 | | E(DIHE)=0.000 E(IMPR)=93.249 E(VDW )=-289.603 E(ELEC)=-138.852 | | E(CDIH)=1.130 E(NOE )=33.483 E(PLAN)=18.800 | ------------------------------------------------------------------------------- NBONDS: found 62039 intra-atom interactions NBONDS: found 62005 intra-atom interactions NBONDS: found 62099 intra-atom interactions NBONDS: found 62160 intra-atom interactions NBONDS: found 62197 intra-atom interactions NBONDS: found 62262 intra-atom interactions --------------- step= 29750 at 14.87500 ps -------------------------------- | E(kin)+E(total)=892.941 E(kin)=598.628 temperature=296.645 | | Etotal =294.313 grad(E)=69.268 E(BOND)=226.236 E(ANGL)=345.126 | | E(DIHE)=0.000 E(IMPR)=93.877 E(VDW )=-285.764 E(ELEC)=-142.263 | | E(CDIH)=0.490 E(NOE )=41.115 E(PLAN)=15.497 | ------------------------------------------------------------------------------- NBONDS: found 62395 intra-atom interactions NBONDS: found 62365 intra-atom interactions NBONDS: found 62395 intra-atom interactions NBONDS: found 62339 intra-atom interactions NBONDS: found 62300 intra-atom interactions --------------- step= 30000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=897.739 E(kin)=602.028 temperature=298.330 | | Etotal =295.711 grad(E)=67.538 E(BOND)=225.038 E(ANGL)=345.345 | | E(DIHE)=0.000 E(IMPR)=93.861 E(VDW )=-284.921 E(ELEC)=-142.796 | | E(CDIH)=0.308 E(NOE )=40.792 E(PLAN)=18.085 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=884.167 E(kin)=605.428 temperature=300.015 | | Etotal =278.739 grad(E)=68.811 E(BOND)=213.486 E(ANGL)=350.530 | | E(DIHE)=0.000 E(IMPR)=91.192 E(VDW )=-287.918 E(ELEC)=-140.360 | | E(CDIH)=1.275 E(NOE )=35.206 E(PLAN)=15.329 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.056 E(kin)=12.586 temperature=6.237 | | Etotal =15.142 grad(E)=1.387 E(BOND)=9.632 E(ANGL)=11.489 | | E(DIHE)=0.000 E(IMPR)=5.929 E(VDW )=3.320 E(ELEC)=3.519 | | E(CDIH)=0.929 E(NOE )=4.768 E(PLAN)=1.928 | ------------------------------------------------------------------------------- --------------- averages for last 30000 steps ----------------------------- | E(kin)+E(total)=881.759 E(kin)=605.278 temperature=299.941 | | Etotal =276.480 grad(E)=66.504 E(BOND)=209.871 E(ANGL)=345.587 | | E(DIHE)=0.000 E(IMPR)=88.064 E(VDW )=-284.863 E(ELEC)=-138.910 | | E(CDIH)=1.707 E(NOE )=39.270 E(PLAN)=15.755 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 30000 steps ----------------------- | E(kin)+E(total)=15.750 E(kin)=13.441 temperature=6.660 | | Etotal =17.141 grad(E)=2.165 E(BOND)=11.665 E(ANGL)=12.535 | | E(DIHE)=0.000 E(IMPR)=7.039 E(VDW )=6.003 E(ELEC)=6.678 | | E(CDIH)=1.337 E(NOE )=5.942 E(PLAN)=1.994 | ------------------------------------------------------------------------------- NBONDS: found 62340 intra-atom interactions NBONDS: found 62320 intra-atom interactions NBONDS: found 62326 intra-atom interactions NBONDS: found 62345 intra-atom interactions NBONDS: found 62462 intra-atom interactions NBONDS: found 62543 intra-atom interactions --------------- step= 30250 at 15.12500 ps -------------------------------- | E(kin)+E(total)=879.443 E(kin)=607.770 temperature=301.176 | | Etotal =271.673 grad(E)=66.571 E(BOND)=217.890 E(ANGL)=346.639 | | E(DIHE)=0.000 E(IMPR)=85.005 E(VDW )=-286.980 E(ELEC)=-140.195 | | E(CDIH)=0.646 E(NOE )=36.345 E(PLAN)=12.323 | ------------------------------------------------------------------------------- NBONDS: found 62620 intra-atom interactions NBONDS: found 62688 intra-atom interactions NBONDS: found 62793 intra-atom interactions NBONDS: found 62840 intra-atom interactions NBONDS: found 62899 intra-atom interactions NBONDS: found 62851 intra-atom interactions NBONDS: found 62801 intra-atom interactions NBONDS: found 62686 intra-atom interactions --------------- step= 30500 at 15.25000 ps -------------------------------- | E(kin)+E(total)=879.790 E(kin)=603.196 temperature=298.909 | | Etotal =276.594 grad(E)=67.538 E(BOND)=204.439 E(ANGL)=349.049 | | E(DIHE)=0.000 E(IMPR)=94.111 E(VDW )=-292.882 E(ELEC)=-139.130 | | E(CDIH)=0.673 E(NOE )=48.886 E(PLAN)=11.448 | ------------------------------------------------------------------------------- NBONDS: found 62608 intra-atom interactions NBONDS: found 62482 intra-atom interactions NBONDS: found 62377 intra-atom interactions NBONDS: found 62299 intra-atom interactions NBONDS: found 62291 intra-atom interactions NBONDS: found 62222 intra-atom interactions NBONDS: found 62227 intra-atom interactions NBONDS: found 62189 intra-atom interactions --------------- step= 30750 at 15.37500 ps -------------------------------- | E(kin)+E(total)=881.446 E(kin)=616.379 temperature=305.442 | | Etotal =265.067 grad(E)=67.927 E(BOND)=207.420 E(ANGL)=357.915 | | E(DIHE)=0.000 E(IMPR)=84.029 E(VDW )=-294.740 E(ELEC)=-141.350 | | E(CDIH)=0.762 E(NOE )=38.431 E(PLAN)=12.600 | ------------------------------------------------------------------------------- NBONDS: found 62144 intra-atom interactions NBONDS: found 62173 intra-atom interactions NBONDS: found 62174 intra-atom interactions NBONDS: found 62144 intra-atom interactions NBONDS: found 62095 intra-atom interactions NBONDS: found 62040 intra-atom interactions NBONDS: found 61999 intra-atom interactions --------------- step= 31000 at 15.50000 ps -------------------------------- | E(kin)+E(total)=896.567 E(kin)=604.981 temperature=299.794 | | Etotal =291.586 grad(E)=69.192 E(BOND)=225.212 E(ANGL)=359.670 | | E(DIHE)=0.000 E(IMPR)=90.907 E(VDW )=-291.360 E(ELEC)=-147.891 | | E(CDIH)=0.425 E(NOE )=36.760 E(PLAN)=17.865 | ------------------------------------------------------------------------------- NBONDS: found 61953 intra-atom interactions NBONDS: found 61910 intra-atom interactions NBONDS: found 61889 intra-atom interactions NBONDS: found 61765 intra-atom interactions NBONDS: found 61814 intra-atom interactions NBONDS: found 61839 intra-atom interactions NBONDS: found 61797 intra-atom interactions --------------- step= 31250 at 15.62500 ps -------------------------------- | E(kin)+E(total)=881.342 E(kin)=607.540 temperature=301.062 | | Etotal =273.802 grad(E)=69.159 E(BOND)=233.279 E(ANGL)=338.951 | | E(DIHE)=0.000 E(IMPR)=92.526 E(VDW )=-291.815 E(ELEC)=-156.362 | | E(CDIH)=1.753 E(NOE )=36.447 E(PLAN)=19.023 | ------------------------------------------------------------------------------- NBONDS: found 61767 intra-atom interactions NBONDS: found 61762 intra-atom interactions NBONDS: found 61768 intra-atom interactions NBONDS: found 61646 intra-atom interactions NBONDS: found 61583 intra-atom interactions NBONDS: found 61581 intra-atom interactions NBONDS: found 61632 intra-atom interactions --------------- step= 31500 at 15.75000 ps -------------------------------- | E(kin)+E(total)=868.973 E(kin)=624.693 temperature=309.561 | | Etotal =244.280 grad(E)=66.189 E(BOND)=205.927 E(ANGL)=331.456 | | E(DIHE)=0.000 E(IMPR)=81.015 E(VDW )=-286.514 E(ELEC)=-139.450 | | E(CDIH)=2.842 E(NOE )=32.210 E(PLAN)=16.794 | ------------------------------------------------------------------------------- NBONDS: found 61610 intra-atom interactions NBONDS: found 61623 intra-atom interactions NBONDS: found 61567 intra-atom interactions NBONDS: found 61567 intra-atom interactions NBONDS: found 61547 intra-atom interactions NBONDS: found 61531 intra-atom interactions NBONDS: found 61527 intra-atom interactions --------------- step= 31750 at 15.87500 ps -------------------------------- | E(kin)+E(total)=870.855 E(kin)=605.945 temperature=300.271 | | Etotal =264.910 grad(E)=67.893 E(BOND)=194.181 E(ANGL)=349.107 | | E(DIHE)=0.000 E(IMPR)=94.271 E(VDW )=-290.733 E(ELEC)=-133.860 | | E(CDIH)=2.451 E(NOE )=34.653 E(PLAN)=14.840 | ------------------------------------------------------------------------------- NBONDS: found 61595 intra-atom interactions NBONDS: found 61592 intra-atom interactions NBONDS: found 61529 intra-atom interactions NBONDS: found 61514 intra-atom interactions NBONDS: found 61490 intra-atom interactions NBONDS: found 61465 intra-atom interactions NBONDS: found 61444 intra-atom interactions NBONDS: found 61405 intra-atom interactions --------------- step= 32000 at 16.00000 ps -------------------------------- | E(kin)+E(total)=880.701 E(kin)=614.096 temperature=304.310 | | Etotal =266.605 grad(E)=67.105 E(BOND)=205.857 E(ANGL)=348.940 | | E(DIHE)=0.000 E(IMPR)=91.706 E(VDW )=-287.842 E(ELEC)=-146.104 | | E(CDIH)=2.075 E(NOE )=38.128 E(PLAN)=13.844 | ------------------------------------------------------------------------------- NBONDS: found 61395 intra-atom interactions NBONDS: found 61336 intra-atom interactions NBONDS: found 61284 intra-atom interactions NBONDS: found 61205 intra-atom interactions NBONDS: found 61200 intra-atom interactions NBONDS: found 61197 intra-atom interactions NBONDS: found 61191 intra-atom interactions --------------- step= 32250 at 16.12500 ps -------------------------------- | E(kin)+E(total)=893.239 E(kin)=598.546 temperature=296.605 | | Etotal =294.693 grad(E)=69.422 E(BOND)=219.333 E(ANGL)=360.589 | | E(DIHE)=0.000 E(IMPR)=92.306 E(VDW )=-284.502 E(ELEC)=-143.251 | | E(CDIH)=1.859 E(NOE )=29.932 E(PLAN)=18.426 | ------------------------------------------------------------------------------- NBONDS: found 61186 intra-atom interactions NBONDS: found 61170 intra-atom interactions NBONDS: found 61154 intra-atom interactions NBONDS: found 61173 intra-atom interactions NBONDS: found 61168 intra-atom interactions NBONDS: found 61113 intra-atom interactions NBONDS: found 61119 intra-atom interactions NBONDS: found 61078 intra-atom interactions NBONDS: found 61071 intra-atom interactions --------------- step= 32500 at 16.25000 ps -------------------------------- | E(kin)+E(total)=880.226 E(kin)=584.668 temperature=289.727 | | Etotal =295.558 grad(E)=69.068 E(BOND)=215.328 E(ANGL)=369.035 | | E(DIHE)=0.000 E(IMPR)=80.387 E(VDW )=-277.497 E(ELEC)=-147.456 | | E(CDIH)=0.305 E(NOE )=34.106 E(PLAN)=21.351 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=883.775 E(kin)=605.557 temperature=300.079 | | Etotal =278.217 grad(E)=68.173 E(BOND)=215.957 E(ANGL)=351.210 | | E(DIHE)=0.000 E(IMPR)=88.253 E(VDW )=-288.096 E(ELEC)=-142.949 | | E(CDIH)=1.432 E(NOE )=36.828 E(PLAN)=15.582 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.081 E(kin)=12.543 temperature=6.216 | | Etotal =15.105 grad(E)=1.371 E(BOND)=10.165 E(ANGL)=11.925 | | E(DIHE)=0.000 E(IMPR)=5.971 E(VDW )=3.814 E(ELEC)=5.490 | | E(CDIH)=1.112 E(NOE )=4.907 E(PLAN)=2.344 | ------------------------------------------------------------------------------- --------------- averages for last 32500 steps ----------------------------- | E(kin)+E(total)=881.914 E(kin)=605.300 temperature=299.951 | | Etotal =276.614 grad(E)=66.632 E(BOND)=210.339 E(ANGL)=346.019 | | E(DIHE)=0.000 E(IMPR)=88.078 E(VDW )=-285.111 E(ELEC)=-139.221 | | E(CDIH)=1.686 E(NOE )=39.082 E(PLAN)=15.742 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 32500 steps ----------------------- | E(kin)+E(total)=15.350 E(kin)=13.374 temperature=6.627 | | Etotal =16.999 grad(E)=2.161 E(BOND)=11.670 E(ANGL)=12.579 | | E(DIHE)=0.000 E(IMPR)=6.963 E(VDW )=5.926 E(ELEC)=6.681 | | E(CDIH)=1.323 E(NOE )=5.905 E(PLAN)=2.024 | ------------------------------------------------------------------------------- NBONDS: found 61042 intra-atom interactions NBONDS: found 60975 intra-atom interactions NBONDS: found 60947 intra-atom interactions NBONDS: found 60927 intra-atom interactions NBONDS: found 60989 intra-atom interactions NBONDS: found 61037 intra-atom interactions NBONDS: found 61156 intra-atom interactions --------------- step= 32750 at 16.37500 ps -------------------------------- | E(kin)+E(total)=887.169 E(kin)=617.608 temperature=306.051 | | Etotal =269.561 grad(E)=69.482 E(BOND)=205.095 E(ANGL)=354.642 | | E(DIHE)=0.000 E(IMPR)=86.413 E(VDW )=-285.824 E(ELEC)=-140.984 | | E(CDIH)=0.817 E(NOE )=32.294 E(PLAN)=17.108 | ------------------------------------------------------------------------------- NBONDS: found 61154 intra-atom interactions NBONDS: found 61209 intra-atom interactions NBONDS: found 61152 intra-atom interactions NBONDS: found 61133 intra-atom interactions NBONDS: found 61089 intra-atom interactions NBONDS: found 61061 intra-atom interactions --------------- step= 33000 at 16.50000 ps -------------------------------- | E(kin)+E(total)=883.022 E(kin)=597.060 temperature=295.868 | | Etotal =285.963 grad(E)=69.326 E(BOND)=213.089 E(ANGL)=349.474 | | E(DIHE)=0.000 E(IMPR)=89.068 E(VDW )=-283.711 E(ELEC)=-136.527 | | E(CDIH)=0.604 E(NOE )=40.079 E(PLAN)=13.885 | ------------------------------------------------------------------------------- NBONDS: found 61006 intra-atom interactions NBONDS: found 60973 intra-atom interactions NBONDS: found 60898 intra-atom interactions NBONDS: found 60960 intra-atom interactions NBONDS: found 60999 intra-atom interactions NBONDS: found 61017 intra-atom interactions NBONDS: found 61011 intra-atom interactions NBONDS: found 61054 intra-atom interactions --------------- step= 33250 at 16.62500 ps -------------------------------- | E(kin)+E(total)=878.391 E(kin)=594.999 temperature=294.847 | | Etotal =283.392 grad(E)=69.932 E(BOND)=221.297 E(ANGL)=346.367 | | E(DIHE)=0.000 E(IMPR)=85.144 E(VDW )=-281.190 E(ELEC)=-144.525 | | E(CDIH)=0.956 E(NOE )=39.254 E(PLAN)=16.090 | ------------------------------------------------------------------------------- NBONDS: found 61051 intra-atom interactions NBONDS: found 61074 intra-atom interactions NBONDS: found 61049 intra-atom interactions NBONDS: found 61103 intra-atom interactions NBONDS: found 61149 intra-atom interactions NBONDS: found 61158 intra-atom interactions NBONDS: found 61175 intra-atom interactions NBONDS: found 61250 intra-atom interactions --------------- step= 33500 at 16.75000 ps -------------------------------- | E(kin)+E(total)=888.493 E(kin)=620.801 temperature=307.633 | | Etotal =267.692 grad(E)=67.395 E(BOND)=193.682 E(ANGL)=355.188 | | E(DIHE)=0.000 E(IMPR)=96.924 E(VDW )=-285.200 E(ELEC)=-144.334 | | E(CDIH)=0.194 E(NOE )=33.091 E(PLAN)=18.148 | ------------------------------------------------------------------------------- NBONDS: found 61281 intra-atom interactions NBONDS: found 61332 intra-atom interactions NBONDS: found 61302 intra-atom interactions NBONDS: found 61335 intra-atom interactions NBONDS: found 61394 intra-atom interactions NBONDS: found 61450 intra-atom interactions NBONDS: found 61464 intra-atom interactions --------------- step= 33750 at 16.87500 ps -------------------------------- | E(kin)+E(total)=883.609 E(kin)=630.679 temperature=312.528 | | Etotal =252.930 grad(E)=65.999 E(BOND)=195.080 E(ANGL)=353.047 | | E(DIHE)=0.000 E(IMPR)=87.295 E(VDW )=-291.478 E(ELEC)=-137.781 | | E(CDIH)=1.325 E(NOE )=28.501 E(PLAN)=16.940 | ------------------------------------------------------------------------------- NBONDS: found 61434 intra-atom interactions NBONDS: found 61426 intra-atom interactions NBONDS: found 61476 intra-atom interactions NBONDS: found 61480 intra-atom interactions NBONDS: found 61478 intra-atom interactions NBONDS: found 61593 intra-atom interactions NBONDS: found 61668 intra-atom interactions NBONDS: found 61728 intra-atom interactions --------------- step= 34000 at 17.00000 ps -------------------------------- | E(kin)+E(total)=884.409 E(kin)=617.138 temperature=305.818 | | Etotal =267.271 grad(E)=66.802 E(BOND)=181.711 E(ANGL)=369.198 | | E(DIHE)=0.000 E(IMPR)=84.330 E(VDW )=-290.308 E(ELEC)=-136.259 | | E(CDIH)=1.747 E(NOE )=42.921 E(PLAN)=13.931 | ------------------------------------------------------------------------------- NBONDS: found 61842 intra-atom interactions NBONDS: found 61969 intra-atom interactions NBONDS: found 62102 intra-atom interactions NBONDS: found 62155 intra-atom interactions --------------- step= 34250 at 17.12500 ps -------------------------------- | E(kin)+E(total)=877.606 E(kin)=619.542 temperature=307.009 | | Etotal =258.064 grad(E)=67.159 E(BOND)=200.640 E(ANGL)=350.593 | | E(DIHE)=0.000 E(IMPR)=84.297 E(VDW )=-293.468 E(ELEC)=-138.488 | | E(CDIH)=4.305 E(NOE )=34.715 E(PLAN)=15.470 | ------------------------------------------------------------------------------- NBONDS: found 62212 intra-atom interactions NBONDS: found 62252 intra-atom interactions NBONDS: found 62318 intra-atom interactions NBONDS: found 62326 intra-atom interactions NBONDS: found 62241 intra-atom interactions NBONDS: found 62201 intra-atom interactions NBONDS: found 62112 intra-atom interactions --------------- step= 34500 at 17.25000 ps -------------------------------- | E(kin)+E(total)=886.015 E(kin)=599.743 temperature=297.198 | | Etotal =286.272 grad(E)=67.234 E(BOND)=219.571 E(ANGL)=357.394 | | E(DIHE)=0.000 E(IMPR)=91.045 E(VDW )=-291.944 E(ELEC)=-137.266 | | E(CDIH)=0.727 E(NOE )=31.035 E(PLAN)=15.709 | ------------------------------------------------------------------------------- NBONDS: found 62017 intra-atom interactions NBONDS: found 61988 intra-atom interactions NBONDS: found 62029 intra-atom interactions NBONDS: found 62077 intra-atom interactions NBONDS: found 62096 intra-atom interactions NBONDS: found 62110 intra-atom interactions NBONDS: found 62246 intra-atom interactions --------------- step= 34750 at 17.37500 ps -------------------------------- | E(kin)+E(total)=874.926 E(kin)=608.559 temperature=301.566 | | Etotal =266.367 grad(E)=67.669 E(BOND)=215.380 E(ANGL)=352.845 | | E(DIHE)=0.000 E(IMPR)=76.168 E(VDW )=-286.771 E(ELEC)=-142.451 | | E(CDIH)=0.332 E(NOE )=33.935 E(PLAN)=16.930 | ------------------------------------------------------------------------------- NBONDS: found 62399 intra-atom interactions NBONDS: found 62480 intra-atom interactions NBONDS: found 62429 intra-atom interactions NBONDS: found 62410 intra-atom interactions NBONDS: found 62339 intra-atom interactions NBONDS: found 62217 intra-atom interactions NBONDS: found 62225 intra-atom interactions --------------- step= 35000 at 17.50000 ps -------------------------------- | E(kin)+E(total)=869.086 E(kin)=620.455 temperature=307.461 | | Etotal =248.631 grad(E)=66.581 E(BOND)=199.568 E(ANGL)=342.089 | | E(DIHE)=0.000 E(IMPR)=85.257 E(VDW )=-287.001 E(ELEC)=-138.189 | | E(CDIH)=2.340 E(NOE )=29.883 E(PLAN)=14.685 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=884.646 E(kin)=605.539 temperature=300.070 | | Etotal =279.107 grad(E)=68.360 E(BOND)=212.466 E(ANGL)=350.959 | | E(DIHE)=0.000 E(IMPR)=89.499 E(VDW )=-287.641 E(ELEC)=-140.724 | | E(CDIH)=1.398 E(NOE )=37.682 E(PLAN)=15.469 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=7.802 E(kin)=13.068 temperature=6.476 | | Etotal =14.766 grad(E)=1.377 E(BOND)=9.771 E(ANGL)=10.930 | | E(DIHE)=0.000 E(IMPR)=6.429 E(VDW )=4.253 E(ELEC)=4.034 | | E(CDIH)=1.042 E(NOE )=4.992 E(PLAN)=1.829 | ------------------------------------------------------------------------------- --------------- averages for last 35000 steps ----------------------------- | E(kin)+E(total)=882.109 E(kin)=605.317 temperature=299.960 | | Etotal =276.792 grad(E)=66.755 E(BOND)=210.491 E(ANGL)=346.372 | | E(DIHE)=0.000 E(IMPR)=88.180 E(VDW )=-285.292 E(ELEC)=-139.328 | | E(CDIH)=1.665 E(NOE )=38.982 E(PLAN)=15.722 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 35000 steps ----------------------- | E(kin)+E(total)=14.954 E(kin)=13.352 temperature=6.617 | | Etotal =16.862 grad(E)=2.161 E(BOND)=11.558 E(ANGL)=12.533 | | E(DIHE)=0.000 E(IMPR)=6.935 E(VDW )=5.859 E(ELEC)=6.540 | | E(CDIH)=1.307 E(NOE )=5.855 E(PLAN)=2.012 | ------------------------------------------------------------------------------- NBONDS: found 62153 intra-atom interactions NBONDS: found 62041 intra-atom interactions NBONDS: found 61904 intra-atom interactions NBONDS: found 61893 intra-atom interactions NBONDS: found 61871 intra-atom interactions NBONDS: found 61857 intra-atom interactions NBONDS: found 62052 intra-atom interactions NBONDS: found 62221 intra-atom interactions --------------- step= 35250 at 17.62500 ps -------------------------------- | E(kin)+E(total)=890.672 E(kin)=577.449 temperature=286.150 | | Etotal =313.222 grad(E)=72.812 E(BOND)=228.358 E(ANGL)=370.844 | | E(DIHE)=0.000 E(IMPR)=94.256 E(VDW )=-286.024 E(ELEC)=-136.508 | | E(CDIH)=1.217 E(NOE )=28.269 E(PLAN)=12.810 | ------------------------------------------------------------------------------- NBONDS: found 62271 intra-atom interactions NBONDS: found 62378 intra-atom interactions NBONDS: found 62462 intra-atom interactions NBONDS: found 62561 intra-atom interactions NBONDS: found 62572 intra-atom interactions NBONDS: found 62545 intra-atom interactions NBONDS: found 62448 intra-atom interactions --------------- step= 35500 at 17.75000 ps -------------------------------- | E(kin)+E(total)=882.850 E(kin)=597.032 temperature=295.855 | | Etotal =285.817 grad(E)=67.280 E(BOND)=220.327 E(ANGL)=355.501 | | E(DIHE)=0.000 E(IMPR)=90.454 E(VDW )=-291.932 E(ELEC)=-140.914 | | E(CDIH)=0.137 E(NOE )=37.080 E(PLAN)=15.165 | ------------------------------------------------------------------------------- NBONDS: found 62395 intra-atom interactions NBONDS: found 62284 intra-atom interactions NBONDS: found 62206 intra-atom interactions NBONDS: found 62164 intra-atom interactions NBONDS: found 62228 intra-atom interactions NBONDS: found 62224 intra-atom interactions NBONDS: found 62250 intra-atom interactions NBONDS: found 62194 intra-atom interactions --------------- step= 35750 at 17.87500 ps -------------------------------- | E(kin)+E(total)=898.114 E(kin)=616.574 temperature=305.538 | | Etotal =281.540 grad(E)=69.198 E(BOND)=206.099 E(ANGL)=357.760 | | E(DIHE)=0.000 E(IMPR)=92.318 E(VDW )=-284.313 E(ELEC)=-138.928 | | E(CDIH)=0.658 E(NOE )=30.586 E(PLAN)=17.360 | ------------------------------------------------------------------------------- NBONDS: found 62235 intra-atom interactions NBONDS: found 62262 intra-atom interactions NBONDS: found 62298 intra-atom interactions NBONDS: found 62260 intra-atom interactions NBONDS: found 62216 intra-atom interactions NBONDS: found 62216 intra-atom interactions NBONDS: found 62243 intra-atom interactions --------------- step= 36000 at 18.00000 ps -------------------------------- | E(kin)+E(total)=872.609 E(kin)=625.103 temperature=309.765 | | Etotal =247.506 grad(E)=66.449 E(BOND)=207.310 E(ANGL)=337.595 | | E(DIHE)=0.000 E(IMPR)=81.760 E(VDW )=-289.489 E(ELEC)=-146.111 | | E(CDIH)=1.517 E(NOE )=39.649 E(PLAN)=15.275 | ------------------------------------------------------------------------------- NBONDS: found 62215 intra-atom interactions NBONDS: found 62153 intra-atom interactions NBONDS: found 62156 intra-atom interactions NBONDS: found 62076 intra-atom interactions NBONDS: found 61973 intra-atom interactions NBONDS: found 61849 intra-atom interactions NBONDS: found 61742 intra-atom interactions --------------- step= 36250 at 18.12500 ps -------------------------------- | E(kin)+E(total)=874.642 E(kin)=597.873 temperature=296.271 | | Etotal =276.769 grad(E)=72.264 E(BOND)=214.503 E(ANGL)=362.282 | | E(DIHE)=0.000 E(IMPR)=85.272 E(VDW )=-297.694 E(ELEC)=-139.532 | | E(CDIH)=3.584 E(NOE )=32.222 E(PLAN)=16.133 | ------------------------------------------------------------------------------- NBONDS: found 61636 intra-atom interactions NBONDS: found 61617 intra-atom interactions NBONDS: found 61580 intra-atom interactions NBONDS: found 61610 intra-atom interactions NBONDS: found 61653 intra-atom interactions NBONDS: found 61731 intra-atom interactions NBONDS: found 61788 intra-atom interactions NBONDS: found 61825 intra-atom interactions NBONDS: found 61889 intra-atom interactions --------------- step= 36500 at 18.25000 ps -------------------------------- | E(kin)+E(total)=898.007 E(kin)=605.066 temperature=299.836 | | Etotal =292.941 grad(E)=70.391 E(BOND)=232.104 E(ANGL)=365.431 | | E(DIHE)=0.000 E(IMPR)=85.724 E(VDW )=-292.623 E(ELEC)=-154.842 | | E(CDIH)=1.380 E(NOE )=39.419 E(PLAN)=16.348 | ------------------------------------------------------------------------------- NBONDS: found 61877 intra-atom interactions NBONDS: found 61904 intra-atom interactions NBONDS: found 61900 intra-atom interactions NBONDS: found 61954 intra-atom interactions NBONDS: found 61932 intra-atom interactions NBONDS: found 61920 intra-atom interactions NBONDS: found 61941 intra-atom interactions NBONDS: found 61937 intra-atom interactions --------------- step= 36750 at 18.37500 ps -------------------------------- | E(kin)+E(total)=890.635 E(kin)=610.237 temperature=302.398 | | Etotal =280.398 grad(E)=68.311 E(BOND)=225.956 E(ANGL)=357.259 | | E(DIHE)=0.000 E(IMPR)=85.153 E(VDW )=-288.258 E(ELEC)=-144.705 | | E(CDIH)=2.059 E(NOE )=28.059 E(PLAN)=14.875 | ------------------------------------------------------------------------------- NBONDS: found 61940 intra-atom interactions NBONDS: found 61991 intra-atom interactions NBONDS: found 62004 intra-atom interactions NBONDS: found 61971 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.49 A apart NBONDS: found 61896 intra-atom interactions NBONDS: found 61834 intra-atom interactions --------------- step= 37000 at 18.50000 ps -------------------------------- | E(kin)+E(total)=901.578 E(kin)=614.668 temperature=304.594 | | Etotal =286.910 grad(E)=67.998 E(BOND)=223.628 E(ANGL)=340.347 | | E(DIHE)=0.000 E(IMPR)=94.229 E(VDW )=-289.272 E(ELEC)=-141.474 | | E(CDIH)=1.818 E(NOE )=42.797 E(PLAN)=14.837 | ------------------------------------------------------------------------------- NBONDS: found 61742 intra-atom interactions NBONDS: found 61674 intra-atom interactions NBONDS: found 61645 intra-atom interactions NBONDS: found 61607 intra-atom interactions NBONDS: found 61576 intra-atom interactions NBONDS: found 61541 intra-atom interactions NBONDS: found 61578 intra-atom interactions --------------- step= 37250 at 18.62500 ps -------------------------------- | E(kin)+E(total)=891.473 E(kin)=607.249 temperature=300.917 | | Etotal =284.224 grad(E)=68.468 E(BOND)=222.871 E(ANGL)=346.792 | | E(DIHE)=0.000 E(IMPR)=93.488 E(VDW )=-291.030 E(ELEC)=-142.546 | | E(CDIH)=0.822 E(NOE )=40.888 E(PLAN)=12.940 | ------------------------------------------------------------------------------- NBONDS: found 61569 intra-atom interactions NBONDS: found 61499 intra-atom interactions NBONDS: found 61467 intra-atom interactions NBONDS: found 61417 intra-atom interactions NBONDS: found 61414 intra-atom interactions NBONDS: found 61458 intra-atom interactions NBONDS: found 61462 intra-atom interactions --------------- step= 37500 at 18.75000 ps -------------------------------- | E(kin)+E(total)=881.829 E(kin)=591.432 temperature=293.080 | | Etotal =290.397 grad(E)=68.147 E(BOND)=210.827 E(ANGL)=359.508 | | E(DIHE)=0.000 E(IMPR)=95.668 E(VDW )=-295.505 E(ELEC)=-136.612 | | E(CDIH)=0.605 E(NOE )=44.089 E(PLAN)=11.817 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=886.417 E(kin)=605.448 temperature=300.025 | | Etotal =280.969 grad(E)=68.863 E(BOND)=221.952 E(ANGL)=350.358 | | E(DIHE)=0.000 E(IMPR)=88.893 E(VDW )=-290.042 E(ELEC)=-143.028 | | E(CDIH)=1.582 E(NOE )=35.782 E(PLAN)=15.472 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.048 E(kin)=13.310 temperature=6.596 | | Etotal =15.089 grad(E)=1.459 E(BOND)=10.352 E(ANGL)=11.750 | | E(DIHE)=0.000 E(IMPR)=6.072 E(VDW )=3.525 E(ELEC)=4.432 | | E(CDIH)=1.104 E(NOE )=5.270 E(PLAN)=1.724 | ------------------------------------------------------------------------------- --------------- averages for last 37500 steps ----------------------------- | E(kin)+E(total)=882.396 E(kin)=605.326 temperature=299.964 | | Etotal =277.070 grad(E)=66.896 E(BOND)=211.255 E(ANGL)=346.638 | | E(DIHE)=0.000 E(IMPR)=88.227 E(VDW )=-285.609 E(ELEC)=-139.575 | | E(CDIH)=1.660 E(NOE )=38.768 E(PLAN)=15.706 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 37500 steps ----------------------- | E(kin)+E(total)=14.635 E(kin)=13.350 temperature=6.615 | | Etotal =16.782 grad(E)=2.186 E(BOND)=11.832 E(ANGL)=12.522 | | E(DIHE)=0.000 E(IMPR)=6.884 E(VDW )=5.854 E(ELEC)=6.487 | | E(CDIH)=1.294 E(NOE )=5.873 E(PLAN)=1.995 | ------------------------------------------------------------------------------- NBONDS: found 61431 intra-atom interactions NBONDS: found 61529 intra-atom interactions NBONDS: found 61511 intra-atom interactions NBONDS: found 61544 intra-atom interactions NBONDS: found 61571 intra-atom interactions NBONDS: found 61730 intra-atom interactions --------------- step= 37750 at 18.87500 ps -------------------------------- | E(kin)+E(total)=891.859 E(kin)=609.240 temperature=301.904 | | Etotal =282.619 grad(E)=69.922 E(BOND)=223.002 E(ANGL)=346.334 | | E(DIHE)=0.000 E(IMPR)=93.886 E(VDW )=-277.126 E(ELEC)=-148.376 | | E(CDIH)=1.952 E(NOE )=25.984 E(PLAN)=16.964 | ------------------------------------------------------------------------------- NBONDS: found 61678 intra-atom interactions NBONDS: found 61680 intra-atom interactions NBONDS: found 61641 intra-atom interactions NBONDS: found 61495 intra-atom interactions NBONDS: found 61415 intra-atom interactions --------------- step= 38000 at 19.00000 ps -------------------------------- | E(kin)+E(total)=891.021 E(kin)=607.843 temperature=301.212 | | Etotal =283.177 grad(E)=67.177 E(BOND)=218.445 E(ANGL)=351.099 | | E(DIHE)=0.000 E(IMPR)=96.000 E(VDW )=-293.858 E(ELEC)=-138.377 | | E(CDIH)=0.855 E(NOE )=33.641 E(PLAN)=15.373 | ------------------------------------------------------------------------------- NBONDS: found 61342 intra-atom interactions NBONDS: found 61320 intra-atom interactions NBONDS: found 61277 intra-atom interactions NBONDS: found 61245 intra-atom interactions NBONDS: found 61298 intra-atom interactions NBONDS: found 61252 intra-atom interactions --------------- step= 38250 at 19.12500 ps -------------------------------- | E(kin)+E(total)=879.847 E(kin)=600.610 temperature=297.628 | | Etotal =279.236 grad(E)=66.648 E(BOND)=218.161 E(ANGL)=345.642 | | E(DIHE)=0.000 E(IMPR)=95.974 E(VDW )=-284.566 E(ELEC)=-148.638 | | E(CDIH)=0.945 E(NOE )=36.684 E(PLAN)=15.035 | ------------------------------------------------------------------------------- NBONDS: found 61283 intra-atom interactions NBONDS: found 61276 intra-atom interactions NBONDS: found 61289 intra-atom interactions NBONDS: found 61335 intra-atom interactions NBONDS: found 61221 intra-atom interactions NBONDS: found 61186 intra-atom interactions --------------- step= 38500 at 19.25000 ps -------------------------------- | E(kin)+E(total)=888.101 E(kin)=586.146 temperature=290.460 | | Etotal =301.955 grad(E)=68.060 E(BOND)=221.661 E(ANGL)=371.124 | | E(DIHE)=0.000 E(IMPR)=83.201 E(VDW )=-285.852 E(ELEC)=-145.608 | | E(CDIH)=0.133 E(NOE )=41.857 E(PLAN)=15.439 | ------------------------------------------------------------------------------- NBONDS: found 61226 intra-atom interactions NBONDS: found 61306 intra-atom interactions NBONDS: found 61336 intra-atom interactions NBONDS: found 61423 intra-atom interactions NBONDS: found 61512 intra-atom interactions NBONDS: found 61533 intra-atom interactions --------------- step= 38750 at 19.37500 ps -------------------------------- | E(kin)+E(total)=881.339 E(kin)=621.965 temperature=308.210 | | Etotal =259.374 grad(E)=67.647 E(BOND)=222.768 E(ANGL)=335.453 | | E(DIHE)=0.000 E(IMPR)=83.435 E(VDW )=-287.650 E(ELEC)=-148.265 | | E(CDIH)=0.965 E(NOE )=40.301 E(PLAN)=12.367 | ------------------------------------------------------------------------------- NBONDS: found 61575 intra-atom interactions NBONDS: found 61624 intra-atom interactions NBONDS: found 61686 intra-atom interactions NBONDS: found 61732 intra-atom interactions NBONDS: found 61702 intra-atom interactions NBONDS: found 61594 intra-atom interactions --------------- step= 39000 at 19.50000 ps -------------------------------- | E(kin)+E(total)=889.283 E(kin)=611.756 temperature=303.151 | | Etotal =277.527 grad(E)=68.105 E(BOND)=230.199 E(ANGL)=348.134 | | E(DIHE)=0.000 E(IMPR)=77.210 E(VDW )=-283.008 E(ELEC)=-147.735 | | E(CDIH)=2.066 E(NOE )=37.482 E(PLAN)=13.179 | ------------------------------------------------------------------------------- NBONDS: found 61521 intra-atom interactions NBONDS: found 61447 intra-atom interactions NBONDS: found 61440 intra-atom interactions NBONDS: found 61387 intra-atom interactions NBONDS: found 61380 intra-atom interactions --------------- step= 39250 at 19.62500 ps -------------------------------- | E(kin)+E(total)=882.271 E(kin)=598.397 temperature=296.531 | | Etotal =283.874 grad(E)=67.873 E(BOND)=232.605 E(ANGL)=354.170 | | E(DIHE)=0.000 E(IMPR)=74.408 E(VDW )=-284.155 E(ELEC)=-146.251 | | E(CDIH)=1.970 E(NOE )=34.115 E(PLAN)=17.013 | ------------------------------------------------------------------------------- NBONDS: found 61442 intra-atom interactions NBONDS: found 61429 intra-atom interactions NBONDS: found 61487 intra-atom interactions NBONDS: found 61485 intra-atom interactions NBONDS: found 61431 intra-atom interactions --------------- step= 39500 at 19.75000 ps -------------------------------- | E(kin)+E(total)=894.972 E(kin)=604.360 temperature=299.486 | | Etotal =290.612 grad(E)=68.597 E(BOND)=219.999 E(ANGL)=351.536 | | E(DIHE)=0.000 E(IMPR)=98.247 E(VDW )=-292.428 E(ELEC)=-143.543 | | E(CDIH)=2.366 E(NOE )=41.078 E(PLAN)=13.356 | ------------------------------------------------------------------------------- NBONDS: found 61493 intra-atom interactions NBONDS: found 61430 intra-atom interactions NBONDS: found 61474 intra-atom interactions NBONDS: found 61470 intra-atom interactions --------------- step= 39750 at 19.87500 ps -------------------------------- | E(kin)+E(total)=889.590 E(kin)=580.603 temperature=287.713 | | Etotal =308.987 grad(E)=69.349 E(BOND)=224.974 E(ANGL)=365.230 | | E(DIHE)=0.000 E(IMPR)=89.813 E(VDW )=-288.473 E(ELEC)=-138.645 | | E(CDIH)=1.715 E(NOE )=37.782 E(PLAN)=16.591 | ------------------------------------------------------------------------------- NBONDS: found 61545 intra-atom interactions NBONDS: found 61600 intra-atom interactions NBONDS: found 61656 intra-atom interactions NBONDS: found 61701 intra-atom interactions NBONDS: found 61686 intra-atom interactions NBONDS: found 61669 intra-atom interactions --------------- step= 40000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=878.125 E(kin)=617.265 temperature=305.881 | | Etotal =260.860 grad(E)=68.372 E(BOND)=226.633 E(ANGL)=328.575 | | E(DIHE)=0.000 E(IMPR)=88.775 E(VDW )=-289.811 E(ELEC)=-148.062 | | E(CDIH)=0.906 E(NOE )=38.693 E(PLAN)=15.152 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=886.305 E(kin)=605.513 temperature=300.057 | | Etotal =280.793 grad(E)=68.432 E(BOND)=223.527 E(ANGL)=346.895 | | E(DIHE)=0.000 E(IMPR)=88.991 E(VDW )=-287.147 E(ELEC)=-144.581 | | E(CDIH)=1.302 E(NOE )=36.516 E(PLAN)=15.290 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=6.874 E(kin)=12.413 temperature=6.151 | | Etotal =13.785 grad(E)=1.315 E(BOND)=10.201 E(ANGL)=10.604 | | E(DIHE)=0.000 E(IMPR)=6.230 E(VDW )=3.368 E(ELEC)=3.561 | | E(CDIH)=0.955 E(NOE )=5.290 E(PLAN)=1.563 | ------------------------------------------------------------------------------- --------------- averages for last 40000 steps ----------------------------- | E(kin)+E(total)=882.640 E(kin)=605.337 temperature=299.970 | | Etotal =277.303 grad(E)=66.992 E(BOND)=212.022 E(ANGL)=346.654 | | E(DIHE)=0.000 E(IMPR)=88.275 E(VDW )=-285.705 E(ELEC)=-139.888 | | E(CDIH)=1.637 E(NOE )=38.628 E(PLAN)=15.680 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 40000 steps ----------------------- | E(kin)+E(total)=14.306 E(kin)=13.293 temperature=6.587 | | Etotal =16.635 grad(E)=2.174 E(BOND)=12.107 E(ANGL)=12.411 | | E(DIHE)=0.000 E(IMPR)=6.847 E(VDW )=5.743 E(ELEC)=6.458 | | E(CDIH)=1.279 E(NOE )=5.863 E(PLAN)=1.973 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.06865 -0.02406 0.03210 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 03:43:35 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 61817 intra-atom interactions NBONDS: found 61822 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-267.164 grad(E)=11.443 E(BOND)=16.914 E(ANGL)=123.625 | | E(DIHE)=0.000 E(IMPR)=12.701 E(VDW )=-297.285 E(ELEC)=-144.688 | | E(CDIH)=0.088 E(NOE )=7.797 E(PLAN)=13.684 | ------------------------------------------------------------------------------- NBONDS: found 61799 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-316.940 grad(E)=4.926 E(BOND)=6.591 E(ANGL)=87.254 | | E(DIHE)=0.000 E(IMPR)=12.229 E(VDW )=-299.437 E(ELEC)=-145.513 | | E(CDIH)=0.165 E(NOE )=9.087 E(PLAN)=12.685 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =-325.593 grad(E)=1.819 E(BOND)=5.438 E(ANGL)=82.604 | | E(DIHE)=0.000 E(IMPR)=11.016 E(VDW )=-298.959 E(ELEC)=-147.623 | | E(CDIH)=0.184 E(NOE )=9.760 E(PLAN)=11.987 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-328.205 grad(E)=1.091 E(BOND)=5.539 E(ANGL)=81.998 | | E(DIHE)=0.000 E(IMPR)=11.013 E(VDW )=-299.018 E(ELEC)=-149.447 | | E(CDIH)=0.148 E(NOE )=9.910 E(PLAN)=11.651 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =-330.231 grad(E)=1.335 E(BOND)=5.492 E(ANGL)=81.565 | | E(DIHE)=0.000 E(IMPR)=11.098 E(VDW )=-298.683 E(ELEC)=-151.665 | | E(CDIH)=0.126 E(NOE )=10.824 E(PLAN)=11.013 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-331.811 grad(E)=1.040 E(BOND)=5.531 E(ANGL)=82.124 | | E(DIHE)=0.000 E(IMPR)=11.179 E(VDW )=-298.733 E(ELEC)=-153.764 | | E(CDIH)=0.160 E(NOE )=10.972 E(PLAN)=10.721 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =-333.228 grad(E)=1.287 E(BOND)=5.433 E(ANGL)=82.073 | | E(DIHE)=0.000 E(IMPR)=11.352 E(VDW )=-298.375 E(ELEC)=-155.198 | | E(CDIH)=0.188 E(NOE )=10.394 E(PLAN)=10.905 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-334.502 grad(E)=0.926 E(BOND)=5.382 E(ANGL)=81.267 | | E(DIHE)=0.000 E(IMPR)=11.469 E(VDW )=-297.755 E(ELEC)=-156.622 | | E(CDIH)=0.224 E(NOE )=10.380 E(PLAN)=11.152 | ------------------------------------------------------------------------------- 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 $RMS_BOND set to 0.187164E-02 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 0.000000E+00 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.641 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 0.641118 (real) X-PLOR>evaluate ($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 $V_DIHE set to 0.000000E+00 (real) X-PLOR>print threshold=5 impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.330 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 0.329779 (real) X-PLOR>evaluate ($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 $RMS_NOE set to 0.105761E-01 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 0 RMS deviation= 0.067 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.673313E-01 (real) X-PLOR>evaluate ($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 5.38235, angle 81.2672, dihedral 0, improper 11.4693, NOE 10.38, c-dihedral 0.224272, planar 11.1517, VdW -297.755, elec -156.622, total -334.502 RMSD: bond 1.871638E-03, angle 0.641118, dihedral 0, improper 0.329779, NOE 1.057607E-02, c-dihedral 6.733133E-02 Violations: bond 0, angle 0, dihedral 0, improper 0, NOE 0, c-dihedral 0 X-PLOR> X-PLOR>write coordinates output=refine.pdb end ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/refine.pdb opened. X-PLOR> X-PLOR>stop CSTACK: size= 200000 used= 227 current= 0 HEAP: maximum use= 134109 current use= 0 X-PLOR: total CPU time= 2813.3113 s X-PLOR: entry time at 03:43:04 17-Aug-96 X-PLOR: exit time at 04:30:13 17-Aug-96