X-PLOR: V3.840 user: on: Alpha/OSF at: 17-Aug-96 12:32:04 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=26300.9303283691 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 21:05:28 created by user: COOR>ATOM 1 P GUA A 1 -9.458 10.990 -0.951 1.00 0.00 A COOR>ATOM 2 O1P GUA A 1 -7.983 11.025 -0.783 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 59752 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-246.045 grad(E)=3.071 E(BOND)=6.106 E(ANGL)=75.886 | | E(DIHE)=0.000 E(IMPR)=12.465 E(VDW )=-282.939 E(ELEC)=-81.602 | | E(CDIH)=0.288 E(NOE )=13.681 E(PLAN)=10.071 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-255.714 grad(E)=2.862 E(BOND)=5.846 E(ANGL)=76.109 | | E(DIHE)=0.000 E(IMPR)=11.077 E(VDW )=-288.351 E(ELEC)=-84.345 | | E(CDIH)=0.315 E(NOE )=11.920 E(PLAN)=11.715 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =-261.323 grad(E)=2.472 E(BOND)=4.923 E(ANGL)=74.896 | | E(DIHE)=0.000 E(IMPR)=11.460 E(VDW )=-289.044 E(ELEC)=-86.904 | | E(CDIH)=0.299 E(NOE )=11.361 E(PLAN)=11.687 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-266.924 grad(E)=2.553 E(BOND)=5.199 E(ANGL)=75.002 | | E(DIHE)=0.000 E(IMPR)=12.078 E(VDW )=-291.405 E(ELEC)=-92.086 | | E(CDIH)=0.352 E(NOE )=12.434 E(PLAN)=11.502 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =-271.759 grad(E)=2.300 E(BOND)=5.024 E(ANGL)=74.170 | | E(DIHE)=0.000 E(IMPR)=12.118 E(VDW )=-290.745 E(ELEC)=-96.190 | | E(CDIH)=0.406 E(NOE )=12.114 E(PLAN)=11.344 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-274.918 grad(E)=1.506 E(BOND)=5.090 E(ANGL)=73.850 | | E(DIHE)=0.000 E(IMPR)=11.646 E(VDW )=-290.530 E(ELEC)=-99.616 | | E(CDIH)=0.360 E(NOE )=12.905 E(PLAN)=11.377 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =-277.102 grad(E)=1.634 E(BOND)=4.983 E(ANGL)=73.759 | | E(DIHE)=0.000 E(IMPR)=11.548 E(VDW )=-289.974 E(ELEC)=-101.571 | | E(CDIH)=0.356 E(NOE )=12.443 E(PLAN)=11.354 | ------------------------------------------------------------------------------- NBONDS: found 60045 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-279.451 grad(E)=1.594 E(BOND)=5.032 E(ANGL)=73.852 | | E(DIHE)=0.000 E(IMPR)=11.556 E(VDW )=-289.961 E(ELEC)=-104.453 | | E(CDIH)=0.335 E(NOE )=12.848 E(PLAN)=11.340 | ------------------------------------------------------------------------------- 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= 648703267. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.06175 0.01059 0.02977 velocity [A/ps] : 0.35117 0.14758 0.16600 ang. mom. [amu A/ps] : -885.48532 -7762.18015 21132.00232 kin. ener. [Kcal/mol] : 1.39167 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.06175 0.01059 0.02977 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)=321.939 E(kin)=601.390 temperature=298.014 | | Etotal =-279.451 grad(E)=1.594 E(BOND)=5.032 E(ANGL)=73.852 | | E(DIHE)=0.000 E(IMPR)=11.556 E(VDW )=-289.961 E(ELEC)=-104.453 | | E(CDIH)=0.335 E(NOE )=12.848 E(PLAN)=11.340 | ------------------------------------------------------------------------------- NBONDS: found 60057 intra-atom interactions NBONDS: found 60062 intra-atom interactions NBONDS: found 60127 intra-atom interactions NBONDS: found 60172 intra-atom interactions NBONDS: found 60186 intra-atom interactions NBONDS: found 60197 intra-atom interactions NBONDS: found 60204 intra-atom interactions WRITEC: CORD sets starting from step 200 are written every 200 steps WRITEC: where 677 atoms are "free" NBONDS: found 60228 intra-atom interactions NBONDS: found 60198 intra-atom interactions --------------- step= 250 at 0.12500 ps -------------------------------- | E(kin)+E(total)=923.855 E(kin)=593.281 temperature=293.996 | | Etotal =330.574 grad(E)=67.597 E(BOND)=196.156 E(ANGL)=369.256 | | E(DIHE)=0.000 E(IMPR)=89.685 E(VDW )=-291.845 E(ELEC)=-107.278 | | E(CDIH)=0.360 E(NOE )=61.536 E(PLAN)=12.704 | ------------------------------------------------------------------------------- NBONDS: found 60234 intra-atom interactions NBONDS: found 60229 intra-atom interactions NBONDS: found 60257 intra-atom interactions NBONDS: found 60293 intra-atom interactions NBONDS: found 60312 intra-atom interactions NBONDS: found 60389 intra-atom interactions NBONDS: found 60404 intra-atom interactions NBONDS: found 60372 intra-atom interactions NBONDS: found 60326 intra-atom interactions NBONDS: found 60307 intra-atom interactions NBONDS: found 60322 intra-atom interactions --------------- step= 500 at 0.25000 ps -------------------------------- | E(kin)+E(total)=903.343 E(kin)=605.364 temperature=299.983 | | Etotal =297.979 grad(E)=66.644 E(BOND)=195.194 E(ANGL)=350.562 | | E(DIHE)=0.000 E(IMPR)=94.715 E(VDW )=-276.859 E(ELEC)=-117.064 | | E(CDIH)=0.846 E(NOE )=35.547 E(PLAN)=15.036 | ------------------------------------------------------------------------------- NBONDS: found 60315 intra-atom interactions NBONDS: found 60321 intra-atom interactions NBONDS: found 60384 intra-atom interactions NBONDS: found 60432 intra-atom interactions NBONDS: found 60497 intra-atom interactions NBONDS: found 60529 intra-atom interactions NBONDS: found 60579 intra-atom interactions NBONDS: found 60563 intra-atom interactions --------------- step= 750 at 0.37500 ps -------------------------------- | E(kin)+E(total)=887.959 E(kin)=626.140 temperature=310.279 | | Etotal =261.819 grad(E)=64.245 E(BOND)=197.024 E(ANGL)=316.309 | | E(DIHE)=0.000 E(IMPR)=84.860 E(VDW )=-281.093 E(ELEC)=-118.497 | | E(CDIH)=1.181 E(NOE )=41.016 E(PLAN)=21.019 | ------------------------------------------------------------------------------- %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.48 A apart NBONDS: found 60594 intra-atom interactions NBONDS: found 60638 intra-atom interactions NBONDS: found 60668 intra-atom interactions NBONDS: found 60612 intra-atom interactions NBONDS: found 60574 intra-atom interactions NBONDS: found 60575 intra-atom interactions NBONDS: found 60500 intra-atom interactions NBONDS: found 60366 intra-atom interactions --------------- step= 1000 at 0.50000 ps -------------------------------- | E(kin)+E(total)=883.177 E(kin)=579.181 temperature=287.008 | | Etotal =303.996 grad(E)=65.630 E(BOND)=207.179 E(ANGL)=351.042 | | E(DIHE)=0.000 E(IMPR)=87.982 E(VDW )=-284.104 E(ELEC)=-118.899 | | E(CDIH)=1.685 E(NOE )=42.810 E(PLAN)=16.301 | ------------------------------------------------------------------------------- NBONDS: found 60332 intra-atom interactions NBONDS: found 60384 intra-atom interactions NBONDS: found 60430 intra-atom interactions NBONDS: found 60444 intra-atom interactions NBONDS: found 60475 intra-atom interactions NBONDS: found 60558 intra-atom interactions NBONDS: found 60625 intra-atom interactions NBONDS: found 60662 intra-atom interactions --------------- step= 1250 at 0.62500 ps -------------------------------- | E(kin)+E(total)=865.840 E(kin)=611.174 temperature=302.862 | | Etotal =254.666 grad(E)=64.535 E(BOND)=189.062 E(ANGL)=328.107 | | E(DIHE)=0.000 E(IMPR)=92.610 E(VDW )=-283.776 E(ELEC)=-127.727 | | E(CDIH)=1.028 E(NOE )=33.634 E(PLAN)=21.729 | ------------------------------------------------------------------------------- NBONDS: found 60741 intra-atom interactions NBONDS: found 60746 intra-atom interactions NBONDS: found 60757 intra-atom interactions NBONDS: found 60776 intra-atom interactions NBONDS: found 60832 intra-atom interactions NBONDS: found 60873 intra-atom interactions NBONDS: found 60893 intra-atom interactions NBONDS: found 60947 intra-atom interactions NBONDS: found 60966 intra-atom interactions --------------- step= 1500 at 0.75000 ps -------------------------------- | E(kin)+E(total)=861.629 E(kin)=617.038 temperature=305.768 | | Etotal =244.591 grad(E)=63.829 E(BOND)=188.222 E(ANGL)=326.694 | | E(DIHE)=0.000 E(IMPR)=85.498 E(VDW )=-272.435 E(ELEC)=-136.659 | | E(CDIH)=1.570 E(NOE )=34.670 E(PLAN)=17.032 | ------------------------------------------------------------------------------- NBONDS: found 61013 intra-atom interactions NBONDS: found 61021 intra-atom interactions NBONDS: found 61065 intra-atom interactions NBONDS: found 61088 intra-atom interactions NBONDS: found 61163 intra-atom interactions NBONDS: found 61249 intra-atom interactions NBONDS: found 61311 intra-atom interactions NBONDS: found 61414 intra-atom interactions NBONDS: found 61502 intra-atom interactions NBONDS: found 61599 intra-atom interactions NBONDS: found 61707 intra-atom interactions NBONDS: found 61796 intra-atom interactions --------------- step= 1750 at 0.87500 ps -------------------------------- | E(kin)+E(total)=849.922 E(kin)=616.241 temperature=305.373 | | Etotal =233.681 grad(E)=64.194 E(BOND)=177.176 E(ANGL)=312.301 | | E(DIHE)=0.000 E(IMPR)=102.211 E(VDW )=-277.149 E(ELEC)=-141.095 | | E(CDIH)=4.056 E(NOE )=42.229 E(PLAN)=13.951 | ------------------------------------------------------------------------------- NBONDS: found 61881 intra-atom interactions NBONDS: found 61896 intra-atom interactions NBONDS: found 61921 intra-atom interactions NBONDS: found 61920 intra-atom interactions NBONDS: found 61973 intra-atom interactions NBONDS: found 61961 intra-atom interactions NBONDS: found 61980 intra-atom interactions NBONDS: found 61997 intra-atom interactions --------------- step= 2000 at 1.00000 ps -------------------------------- | E(kin)+E(total)=886.334 E(kin)=597.618 temperature=296.145 | | Etotal =288.716 grad(E)=65.257 E(BOND)=197.091 E(ANGL)=331.022 | | E(DIHE)=0.000 E(IMPR)=102.839 E(VDW )=-284.092 E(ELEC)=-131.451 | | E(CDIH)=2.058 E(NOE )=56.325 E(PLAN)=14.924 | ------------------------------------------------------------------------------- NBONDS: found 62063 intra-atom interactions NBONDS: found 62051 intra-atom interactions NBONDS: found 62022 intra-atom interactions NBONDS: found 62013 intra-atom interactions NBONDS: found 62028 intra-atom interactions NBONDS: found 62008 intra-atom interactions NBONDS: found 61942 intra-atom interactions NBONDS: found 61892 intra-atom interactions NBONDS: found 61852 intra-atom interactions NBONDS: found 61868 intra-atom interactions --------------- step= 2250 at 1.12500 ps -------------------------------- | E(kin)+E(total)=888.109 E(kin)=615.283 temperature=304.898 | | Etotal =272.827 grad(E)=66.284 E(BOND)=190.435 E(ANGL)=342.620 | | E(DIHE)=0.000 E(IMPR)=88.987 E(VDW )=-289.380 E(ELEC)=-132.137 | | E(CDIH)=4.953 E(NOE )=52.735 E(PLAN)=14.615 | ------------------------------------------------------------------------------- NBONDS: found 61762 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.49 A apart NBONDS: found 61754 intra-atom interactions NBONDS: found 61736 intra-atom interactions NBONDS: found 61835 intra-atom interactions NBONDS: found 61809 intra-atom interactions NBONDS: found 61793 intra-atom interactions NBONDS: found 61755 intra-atom interactions NBONDS: found 61781 intra-atom interactions NBONDS: found 61816 intra-atom interactions NBONDS: found 61802 intra-atom interactions NBONDS: found 61834 intra-atom interactions NBONDS: found 61918 intra-atom interactions NBONDS: found 61934 intra-atom interactions --------------- step= 2500 at 1.25000 ps -------------------------------- | E(kin)+E(total)=851.152 E(kin)=574.385 temperature=284.632 | | Etotal =276.768 grad(E)=66.958 E(BOND)=209.057 E(ANGL)=344.517 | | E(DIHE)=0.000 E(IMPR)=92.365 E(VDW )=-287.886 E(ELEC)=-143.856 | | E(CDIH)=5.078 E(NOE )=37.678 E(PLAN)=19.816 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=877.932 E(kin)=603.512 temperature=299.066 | | Etotal =274.419 grad(E)=65.291 E(BOND)=195.990 E(ANGL)=331.545 | | E(DIHE)=0.000 E(IMPR)=91.638 E(VDW )=-281.296 E(ELEC)=-126.537 | | E(CDIH)=1.887 E(NOE )=45.063 E(PLAN)=16.129 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=41.802 E(kin)=22.499 temperature=11.149 | | Etotal =32.238 grad(E)=1.875 E(BOND)=12.104 E(ANGL)=16.511 | | E(DIHE)=0.000 E(IMPR)=7.542 E(VDW )=5.753 E(ELEC)=11.783 | | E(CDIH)=1.299 E(NOE )=7.102 E(PLAN)=2.257 | ------------------------------------------------------------------------------- NBONDS: found 61955 intra-atom interactions NBONDS: found 61979 intra-atom interactions NBONDS: found 61981 intra-atom interactions NBONDS: found 61945 intra-atom interactions NBONDS: found 61975 intra-atom interactions NBONDS: found 61908 intra-atom interactions NBONDS: found 61898 intra-atom interactions NBONDS: found 61896 intra-atom interactions NBONDS: found 61908 intra-atom interactions NBONDS: found 61954 intra-atom interactions NBONDS: found 62008 intra-atom interactions NBONDS: found 62036 intra-atom interactions --------------- step= 2750 at 1.37500 ps -------------------------------- | E(kin)+E(total)=872.564 E(kin)=600.718 temperature=297.681 | | Etotal =271.846 grad(E)=64.921 E(BOND)=184.226 E(ANGL)=356.518 | | E(DIHE)=0.000 E(IMPR)=90.496 E(VDW )=-281.998 E(ELEC)=-133.658 | | E(CDIH)=0.002 E(NOE )=37.878 E(PLAN)=18.382 | ------------------------------------------------------------------------------- NBONDS: found 62113 intra-atom interactions NBONDS: found 62167 intra-atom interactions NBONDS: found 62250 intra-atom interactions NBONDS: found 62287 intra-atom interactions NBONDS: found 62336 intra-atom interactions NBONDS: found 62345 intra-atom interactions NBONDS: found 62302 intra-atom interactions NBONDS: found 62278 intra-atom interactions NBONDS: found 62208 intra-atom interactions NBONDS: found 62118 intra-atom interactions NBONDS: found 62064 intra-atom interactions NBONDS: found 62039 intra-atom interactions --------------- step= 3000 at 1.50000 ps -------------------------------- | E(kin)+E(total)=876.287 E(kin)=618.087 temperature=306.288 | | Etotal =258.200 grad(E)=65.057 E(BOND)=198.328 E(ANGL)=317.412 | | E(DIHE)=0.000 E(IMPR)=90.981 E(VDW )=-277.250 E(ELEC)=-131.650 | | E(CDIH)=0.479 E(NOE )=44.770 E(PLAN)=15.131 | ------------------------------------------------------------------------------- NBONDS: found 62024 intra-atom interactions NBONDS: found 61995 intra-atom interactions NBONDS: found 61912 intra-atom interactions NBONDS: found 61869 intra-atom interactions NBONDS: found 61789 intra-atom interactions NBONDS: found 61782 intra-atom interactions NBONDS: found 61711 intra-atom interactions NBONDS: found 61646 intra-atom interactions NBONDS: found 61609 intra-atom interactions NBONDS: found 61482 intra-atom interactions NBONDS: found 61459 intra-atom interactions --------------- step= 3250 at 1.62500 ps -------------------------------- | E(kin)+E(total)=872.839 E(kin)=621.540 temperature=307.999 | | Etotal =251.299 grad(E)=66.232 E(BOND)=220.133 E(ANGL)=311.976 | | E(DIHE)=0.000 E(IMPR)=86.746 E(VDW )=-289.737 E(ELEC)=-130.235 | | E(CDIH)=0.143 E(NOE )=36.564 E(PLAN)=15.708 | ------------------------------------------------------------------------------- NBONDS: found 61417 intra-atom interactions NBONDS: found 61405 intra-atom interactions NBONDS: found 61381 intra-atom interactions NBONDS: found 61407 intra-atom interactions NBONDS: found 61499 intra-atom interactions NBONDS: found 61545 intra-atom interactions NBONDS: found 61591 intra-atom interactions NBONDS: found 61560 intra-atom interactions --------------- step= 3500 at 1.75000 ps -------------------------------- | E(kin)+E(total)=887.037 E(kin)=613.037 temperature=303.785 | | Etotal =274.000 grad(E)=65.140 E(BOND)=206.527 E(ANGL)=327.008 | | E(DIHE)=0.000 E(IMPR)=81.867 E(VDW )=-281.697 E(ELEC)=-134.933 | | E(CDIH)=0.807 E(NOE )=61.359 E(PLAN)=13.063 | ------------------------------------------------------------------------------- NBONDS: found 61570 intra-atom interactions NBONDS: found 61466 intra-atom interactions NBONDS: found 61357 intra-atom interactions NBONDS: found 61271 intra-atom interactions NBONDS: found 61171 intra-atom interactions NBONDS: found 61127 intra-atom interactions NBONDS: found 61138 intra-atom interactions NBONDS: found 61122 intra-atom interactions NBONDS: found 61127 intra-atom interactions --------------- step= 3750 at 1.87500 ps -------------------------------- | E(kin)+E(total)=891.173 E(kin)=593.573 temperature=294.140 | | Etotal =297.600 grad(E)=64.859 E(BOND)=223.525 E(ANGL)=339.674 | | E(DIHE)=0.000 E(IMPR)=87.972 E(VDW )=-278.511 E(ELEC)=-132.421 | | E(CDIH)=1.037 E(NOE )=38.030 E(PLAN)=18.294 | ------------------------------------------------------------------------------- NBONDS: found 61158 intra-atom interactions NBONDS: found 61156 intra-atom interactions NBONDS: found 61159 intra-atom interactions NBONDS: found 61165 intra-atom interactions NBONDS: found 61171 intra-atom interactions NBONDS: found 61227 intra-atom interactions NBONDS: found 61268 intra-atom interactions NBONDS: found 61236 intra-atom interactions NBONDS: found 61202 intra-atom interactions NBONDS: found 61199 intra-atom interactions NBONDS: found 61182 intra-atom interactions --------------- step= 4000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=894.829 E(kin)=622.165 temperature=308.309 | | Etotal =272.664 grad(E)=64.263 E(BOND)=201.458 E(ANGL)=320.813 | | E(DIHE)=0.000 E(IMPR)=92.495 E(VDW )=-281.401 E(ELEC)=-120.263 | | E(CDIH)=0.135 E(NOE )=44.431 E(PLAN)=14.996 | ------------------------------------------------------------------------------- NBONDS: found 61196 intra-atom interactions NBONDS: found 61227 intra-atom interactions NBONDS: found 61238 intra-atom interactions NBONDS: found 61245 intra-atom interactions NBONDS: found 61171 intra-atom interactions NBONDS: found 61181 intra-atom interactions NBONDS: found 61158 intra-atom interactions NBONDS: found 61135 intra-atom interactions NBONDS: found 61100 intra-atom interactions NBONDS: found 61010 intra-atom interactions NBONDS: found 60906 intra-atom interactions --------------- step= 4250 at 2.12500 ps -------------------------------- | E(kin)+E(total)=880.050 E(kin)=607.847 temperature=301.214 | | Etotal =272.203 grad(E)=67.021 E(BOND)=201.944 E(ANGL)=328.152 | | E(DIHE)=0.000 E(IMPR)=92.117 E(VDW )=-282.112 E(ELEC)=-127.118 | | E(CDIH)=1.023 E(NOE )=39.702 E(PLAN)=18.495 | ------------------------------------------------------------------------------- NBONDS: found 60864 intra-atom interactions NBONDS: found 60763 intra-atom interactions NBONDS: found 60709 intra-atom interactions NBONDS: found 60645 intra-atom interactions NBONDS: found 60511 intra-atom interactions NBONDS: found 60433 intra-atom interactions NBONDS: found 60334 intra-atom interactions NBONDS: found 60275 intra-atom interactions NBONDS: found 60310 intra-atom interactions --------------- step= 4500 at 2.25000 ps -------------------------------- | E(kin)+E(total)=892.548 E(kin)=622.248 temperature=308.350 | | Etotal =270.300 grad(E)=64.820 E(BOND)=209.364 E(ANGL)=330.305 | | E(DIHE)=0.000 E(IMPR)=72.269 E(VDW )=-285.096 E(ELEC)=-123.007 | | E(CDIH)=1.581 E(NOE )=46.973 E(PLAN)=17.911 | ------------------------------------------------------------------------------- NBONDS: found 60349 intra-atom interactions NBONDS: found 60399 intra-atom interactions NBONDS: found 60442 intra-atom interactions NBONDS: found 60537 intra-atom interactions NBONDS: found 60664 intra-atom interactions NBONDS: found 60763 intra-atom interactions NBONDS: found 60833 intra-atom interactions NBONDS: found 60923 intra-atom interactions --------------- step= 4750 at 2.37500 ps -------------------------------- | E(kin)+E(total)=881.949 E(kin)=616.848 temperature=305.674 | | Etotal =265.101 grad(E)=64.325 E(BOND)=200.715 E(ANGL)=337.548 | | E(DIHE)=0.000 E(IMPR)=76.342 E(VDW )=-270.544 E(ELEC)=-139.327 | | E(CDIH)=3.471 E(NOE )=36.326 E(PLAN)=20.568 | ------------------------------------------------------------------------------- NBONDS: found 60957 intra-atom interactions NBONDS: found 60982 intra-atom interactions NBONDS: found 60931 intra-atom interactions NBONDS: found 60905 intra-atom interactions NBONDS: found 60881 intra-atom interactions NBONDS: found 60788 intra-atom interactions NBONDS: found 60682 intra-atom interactions NBONDS: found 60542 intra-atom interactions --------------- step= 5000 at 2.50000 ps -------------------------------- | E(kin)+E(total)=866.236 E(kin)=586.384 temperature=290.578 | | Etotal =279.852 grad(E)=66.927 E(BOND)=216.123 E(ANGL)=325.681 | | E(DIHE)=0.000 E(IMPR)=93.351 E(VDW )=-281.178 E(ELEC)=-142.957 | | E(CDIH)=3.487 E(NOE )=49.284 E(PLAN)=16.059 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=880.469 E(kin)=605.420 temperature=300.011 | | Etotal =275.049 grad(E)=65.603 E(BOND)=202.024 E(ANGL)=335.921 | | E(DIHE)=0.000 E(IMPR)=89.876 E(VDW )=-280.519 E(ELEC)=-131.040 | | E(CDIH)=1.586 E(NOE )=40.699 E(PLAN)=16.502 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=12.222 E(kin)=12.782 temperature=6.334 | | Etotal =17.178 grad(E)=1.326 E(BOND)=10.558 E(ANGL)=11.510 | | E(DIHE)=0.000 E(IMPR)=7.198 E(VDW )=5.233 E(ELEC)=7.445 | | E(CDIH)=1.274 E(NOE )=5.916 E(PLAN)=1.947 | ------------------------------------------------------------------------------- --------------- averages for last 5000 steps ----------------------------- | E(kin)+E(total)=879.200 E(kin)=604.466 temperature=299.538 | | Etotal =274.734 grad(E)=65.447 E(BOND)=199.007 E(ANGL)=333.733 | | E(DIHE)=0.000 E(IMPR)=90.757 E(VDW )=-280.908 E(ELEC)=-128.788 | | E(CDIH)=1.736 E(NOE )=42.881 E(PLAN)=16.315 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5000 steps ----------------------- | E(kin)+E(total)=30.822 E(kin)=18.322 temperature=9.079 | | Etotal =25.832 grad(E)=1.632 E(BOND)=11.752 E(ANGL)=14.399 | | E(DIHE)=0.000 E(IMPR)=7.424 E(VDW )=5.513 E(ELEC)=10.109 | | E(CDIH)=1.296 E(NOE )=6.890 E(PLAN)=2.116 | ------------------------------------------------------------------------------- NBONDS: found 60460 intra-atom interactions NBONDS: found 60352 intra-atom interactions NBONDS: found 60287 intra-atom interactions NBONDS: found 60292 intra-atom interactions NBONDS: found 60289 intra-atom interactions NBONDS: found 60348 intra-atom interactions NBONDS: found 60478 intra-atom interactions NBONDS: found 60648 intra-atom interactions --------------- step= 5250 at 2.62500 ps -------------------------------- | E(kin)+E(total)=882.784 E(kin)=621.550 temperature=308.004 | | Etotal =261.233 grad(E)=65.875 E(BOND)=199.763 E(ANGL)=333.670 | | E(DIHE)=0.000 E(IMPR)=89.056 E(VDW )=-281.005 E(ELEC)=-137.939 | | E(CDIH)=1.191 E(NOE )=41.587 E(PLAN)=14.910 | ------------------------------------------------------------------------------- NBONDS: found 60941 intra-atom interactions NBONDS: found 61075 intra-atom interactions NBONDS: found 61143 intra-atom interactions NBONDS: found 61198 intra-atom interactions NBONDS: found 61325 intra-atom interactions NBONDS: found 61315 intra-atom interactions NBONDS: found 61353 intra-atom interactions --------------- step= 5500 at 2.75000 ps -------------------------------- | E(kin)+E(total)=886.459 E(kin)=616.145 temperature=305.326 | | Etotal =270.314 grad(E)=66.679 E(BOND)=199.226 E(ANGL)=342.976 | | E(DIHE)=0.000 E(IMPR)=88.821 E(VDW )=-282.609 E(ELEC)=-139.675 | | E(CDIH)=2.399 E(NOE )=47.246 E(PLAN)=11.930 | ------------------------------------------------------------------------------- NBONDS: found 61421 intra-atom interactions NBONDS: found 61520 intra-atom interactions NBONDS: found 61578 intra-atom interactions NBONDS: found 61535 intra-atom interactions NBONDS: found 61584 intra-atom interactions NBONDS: found 61537 intra-atom interactions --------------- step= 5750 at 2.87500 ps -------------------------------- | E(kin)+E(total)=873.017 E(kin)=606.413 temperature=300.503 | | Etotal =266.604 grad(E)=66.058 E(BOND)=210.720 E(ANGL)=338.878 | | E(DIHE)=0.000 E(IMPR)=90.563 E(VDW )=-287.360 E(ELEC)=-145.865 | | E(CDIH)=2.033 E(NOE )=42.114 E(PLAN)=15.522 | ------------------------------------------------------------------------------- NBONDS: found 61516 intra-atom interactions NBONDS: found 61616 intra-atom interactions NBONDS: found 61672 intra-atom interactions NBONDS: found 61681 intra-atom interactions NBONDS: found 61758 intra-atom interactions NBONDS: found 61828 intra-atom interactions --------------- step= 6000 at 3.00000 ps -------------------------------- | E(kin)+E(total)=888.765 E(kin)=616.406 temperature=305.455 | | Etotal =272.360 grad(E)=64.170 E(BOND)=202.254 E(ANGL)=351.495 | | E(DIHE)=0.000 E(IMPR)=82.256 E(VDW )=-286.317 E(ELEC)=-139.348 | | E(CDIH)=2.252 E(NOE )=41.380 E(PLAN)=18.388 | ------------------------------------------------------------------------------- NBONDS: found 61887 intra-atom interactions NBONDS: found 61879 intra-atom interactions NBONDS: found 61863 intra-atom interactions NBONDS: found 61859 intra-atom interactions NBONDS: found 61761 intra-atom interactions NBONDS: found 61684 intra-atom interactions NBONDS: found 61654 intra-atom interactions --------------- step= 6250 at 3.12500 ps -------------------------------- | E(kin)+E(total)=889.441 E(kin)=610.314 temperature=302.436 | | Etotal =279.126 grad(E)=64.889 E(BOND)=209.033 E(ANGL)=343.761 | | E(DIHE)=0.000 E(IMPR)=89.500 E(VDW )=-288.498 E(ELEC)=-131.919 | | E(CDIH)=0.983 E(NOE )=41.047 E(PLAN)=15.219 | ------------------------------------------------------------------------------- NBONDS: found 61578 intra-atom interactions NBONDS: found 61603 intra-atom interactions NBONDS: found 61658 intra-atom interactions NBONDS: found 61752 intra-atom interactions NBONDS: found 61757 intra-atom interactions NBONDS: found 61802 intra-atom interactions --------------- step= 6500 at 3.25000 ps -------------------------------- | E(kin)+E(total)=871.141 E(kin)=620.238 temperature=307.354 | | Etotal =250.903 grad(E)=65.955 E(BOND)=185.699 E(ANGL)=351.312 | | E(DIHE)=0.000 E(IMPR)=89.804 E(VDW )=-292.350 E(ELEC)=-139.315 | | E(CDIH)=0.669 E(NOE )=42.452 E(PLAN)=12.634 | ------------------------------------------------------------------------------- NBONDS: found 61821 intra-atom interactions NBONDS: found 61790 intra-atom interactions NBONDS: found 61786 intra-atom interactions NBONDS: found 61814 intra-atom interactions NBONDS: found 61860 intra-atom interactions NBONDS: found 61922 intra-atom interactions NBONDS: found 61948 intra-atom interactions NBONDS: found 61952 intra-atom interactions --------------- step= 6750 at 3.37500 ps -------------------------------- | E(kin)+E(total)=869.751 E(kin)=621.240 temperature=307.850 | | Etotal =248.511 grad(E)=65.234 E(BOND)=202.489 E(ANGL)=329.872 | | E(DIHE)=0.000 E(IMPR)=95.852 E(VDW )=-286.703 E(ELEC)=-144.743 | | E(CDIH)=1.173 E(NOE )=35.386 E(PLAN)=15.184 | ------------------------------------------------------------------------------- NBONDS: found 61940 intra-atom interactions NBONDS: found 61933 intra-atom interactions NBONDS: found 61905 intra-atom interactions NBONDS: found 61831 intra-atom interactions NBONDS: found 61829 intra-atom interactions NBONDS: found 61665 intra-atom interactions NBONDS: found 61616 intra-atom interactions --------------- step= 7000 at 3.50000 ps -------------------------------- | E(kin)+E(total)=875.002 E(kin)=595.474 temperature=295.082 | | Etotal =279.527 grad(E)=67.556 E(BOND)=211.492 E(ANGL)=340.993 | | E(DIHE)=0.000 E(IMPR)=92.492 E(VDW )=-277.145 E(ELEC)=-136.456 | | E(CDIH)=1.867 E(NOE )=30.605 E(PLAN)=15.679 | ------------------------------------------------------------------------------- NBONDS: found 61462 intra-atom interactions NBONDS: found 61320 intra-atom interactions NBONDS: found 61213 intra-atom interactions NBONDS: found 61161 intra-atom interactions NBONDS: found 61100 intra-atom interactions NBONDS: found 61087 intra-atom interactions NBONDS: found 61084 intra-atom interactions --------------- step= 7250 at 3.62500 ps -------------------------------- | E(kin)+E(total)=886.039 E(kin)=613.976 temperature=304.251 | | Etotal =272.063 grad(E)=66.842 E(BOND)=223.344 E(ANGL)=318.703 | | E(DIHE)=0.000 E(IMPR)=87.701 E(VDW )=-278.685 E(ELEC)=-140.494 | | E(CDIH)=0.118 E(NOE )=40.878 E(PLAN)=20.497 | ------------------------------------------------------------------------------- NBONDS: found 61136 intra-atom interactions NBONDS: found 61192 intra-atom interactions NBONDS: found 61195 intra-atom interactions NBONDS: found 61212 intra-atom interactions NBONDS: found 61187 intra-atom interactions NBONDS: found 61129 intra-atom interactions NBONDS: found 61061 intra-atom interactions NBONDS: found 61079 intra-atom interactions --------------- step= 7500 at 3.75000 ps -------------------------------- | E(kin)+E(total)=889.437 E(kin)=609.105 temperature=301.837 | | Etotal =280.332 grad(E)=66.981 E(BOND)=217.445 E(ANGL)=330.163 | | E(DIHE)=0.000 E(IMPR)=84.127 E(VDW )=-265.540 E(ELEC)=-146.567 | | E(CDIH)=0.210 E(NOE )=41.070 E(PLAN)=19.424 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=878.189 E(kin)=605.395 temperature=299.999 | | Etotal =272.794 grad(E)=66.113 E(BOND)=209.122 E(ANGL)=336.759 | | E(DIHE)=0.000 E(IMPR)=88.754 E(VDW )=-282.182 E(ELEC)=-139.788 | | E(CDIH)=1.683 E(NOE )=42.522 E(PLAN)=15.925 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.673 E(kin)=12.526 temperature=6.207 | | Etotal =16.009 grad(E)=1.294 E(BOND)=10.163 E(ANGL)=11.258 | | E(DIHE)=0.000 E(IMPR)=6.047 E(VDW )=5.328 E(ELEC)=4.854 | | E(CDIH)=1.279 E(NOE )=5.454 E(PLAN)=2.303 | ------------------------------------------------------------------------------- --------------- averages for last 7500 steps ----------------------------- | E(kin)+E(total)=878.863 E(kin)=604.776 temperature=299.692 | | Etotal =274.087 grad(E)=65.669 E(BOND)=202.379 E(ANGL)=334.742 | | E(DIHE)=0.000 E(IMPR)=90.089 E(VDW )=-281.333 E(ELEC)=-132.455 | | E(CDIH)=1.719 E(NOE )=42.761 E(PLAN)=16.185 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 7500 steps ----------------------- | E(kin)+E(total)=25.914 E(kin)=16.622 temperature=8.237 | | Etotal =23.046 grad(E)=1.559 E(BOND)=12.216 E(ANGL)=13.510 | | E(DIHE)=0.000 E(IMPR)=7.059 E(VDW )=5.485 E(ELEC)=10.143 | | E(CDIH)=1.291 E(NOE )=6.450 E(PLAN)=2.188 | ------------------------------------------------------------------------------- NBONDS: found 61112 intra-atom interactions NBONDS: found 61170 intra-atom interactions NBONDS: found 61207 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.44 A apart NBONDS: found 61242 intra-atom interactions NBONDS: found 61333 intra-atom interactions NBONDS: found 61323 intra-atom interactions NBONDS: found 61357 intra-atom interactions NBONDS: found 61381 intra-atom interactions --------------- step= 7750 at 3.87500 ps -------------------------------- | E(kin)+E(total)=866.841 E(kin)=591.989 temperature=293.355 | | Etotal =274.853 grad(E)=66.287 E(BOND)=241.865 E(ANGL)=324.371 | | E(DIHE)=0.000 E(IMPR)=76.087 E(VDW )=-278.238 E(ELEC)=-142.435 | | E(CDIH)=2.275 E(NOE )=36.077 E(PLAN)=14.851 | ------------------------------------------------------------------------------- NBONDS: found 61389 intra-atom interactions NBONDS: found 61452 intra-atom interactions NBONDS: found 61514 intra-atom interactions NBONDS: found 61641 intra-atom interactions NBONDS: found 61709 intra-atom interactions NBONDS: found 61731 intra-atom interactions NBONDS: found 61772 intra-atom interactions NBONDS: found 61805 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.47 A apart NBONDS: found 61928 intra-atom interactions --------------- step= 8000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=877.527 E(kin)=599.990 temperature=297.320 | | Etotal =277.537 grad(E)=67.608 E(BOND)=219.814 E(ANGL)=335.382 | | E(DIHE)=0.000 E(IMPR)=90.801 E(VDW )=-282.193 E(ELEC)=-140.564 | | E(CDIH)=2.482 E(NOE )=39.184 E(PLAN)=12.630 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.48 A apart NBONDS: found 61994 intra-atom interactions NBONDS: found 62092 intra-atom interactions NBONDS: found 62048 intra-atom interactions NBONDS: found 62100 intra-atom interactions NBONDS: found 62037 intra-atom interactions NBONDS: found 61996 intra-atom interactions NBONDS: found 61945 intra-atom interactions --------------- step= 8250 at 4.12500 ps -------------------------------- | E(kin)+E(total)=868.736 E(kin)=602.396 temperature=298.512 | | Etotal =266.340 grad(E)=66.430 E(BOND)=221.555 E(ANGL)=329.804 | | E(DIHE)=0.000 E(IMPR)=92.827 E(VDW )=-284.692 E(ELEC)=-147.748 | | E(CDIH)=0.439 E(NOE )=37.609 E(PLAN)=16.546 | ------------------------------------------------------------------------------- NBONDS: found 61864 intra-atom interactions NBONDS: found 61847 intra-atom interactions NBONDS: found 61821 intra-atom interactions NBONDS: found 61793 intra-atom interactions NBONDS: found 61786 intra-atom interactions NBONDS: found 61771 intra-atom interactions --------------- step= 8500 at 4.25000 ps -------------------------------- | E(kin)+E(total)=874.655 E(kin)=567.871 temperature=281.404 | | Etotal =306.783 grad(E)=67.929 E(BOND)=229.728 E(ANGL)=347.826 | | E(DIHE)=0.000 E(IMPR)=88.257 E(VDW )=-280.082 E(ELEC)=-149.024 | | E(CDIH)=0.712 E(NOE )=51.395 E(PLAN)=17.972 | ------------------------------------------------------------------------------- NBONDS: found 61732 intra-atom interactions NBONDS: found 61716 intra-atom interactions NBONDS: found 61743 intra-atom interactions NBONDS: found 61763 intra-atom interactions NBONDS: found 61752 intra-atom interactions NBONDS: found 61699 intra-atom interactions NBONDS: found 61669 intra-atom interactions NBONDS: found 61601 intra-atom interactions NBONDS: found 61528 intra-atom interactions --------------- step= 8750 at 4.37500 ps -------------------------------- | E(kin)+E(total)=864.631 E(kin)=619.613 temperature=307.044 | | Etotal =245.018 grad(E)=64.879 E(BOND)=219.592 E(ANGL)=322.512 | | E(DIHE)=0.000 E(IMPR)=77.601 E(VDW )=-282.437 E(ELEC)=-151.779 | | E(CDIH)=1.503 E(NOE )=41.094 E(PLAN)=16.931 | ------------------------------------------------------------------------------- NBONDS: found 61491 intra-atom interactions NBONDS: found 61462 intra-atom interactions NBONDS: found 61470 intra-atom interactions NBONDS: found 61479 intra-atom interactions NBONDS: found 61482 intra-atom interactions NBONDS: found 61592 intra-atom interactions --------------- step= 9000 at 4.50000 ps -------------------------------- | E(kin)+E(total)=881.676 E(kin)=600.434 temperature=297.540 | | Etotal =281.243 grad(E)=67.055 E(BOND)=214.186 E(ANGL)=334.884 | | E(DIHE)=0.000 E(IMPR)=102.205 E(VDW )=-278.307 E(ELEC)=-143.952 | | E(CDIH)=0.312 E(NOE )=35.786 E(PLAN)=16.129 | ------------------------------------------------------------------------------- NBONDS: found 61590 intra-atom interactions NBONDS: found 61691 intra-atom interactions NBONDS: found 61731 intra-atom interactions NBONDS: found 61759 intra-atom interactions NBONDS: found 61723 intra-atom interactions NBONDS: found 61730 intra-atom interactions NBONDS: found 61722 intra-atom interactions NBONDS: found 61724 intra-atom interactions NBONDS: found 61644 intra-atom interactions --------------- step= 9250 at 4.62500 ps -------------------------------- | E(kin)+E(total)=885.616 E(kin)=596.542 temperature=295.612 | | Etotal =289.074 grad(E)=66.803 E(BOND)=214.119 E(ANGL)=345.989 | | E(DIHE)=0.000 E(IMPR)=93.817 E(VDW )=-289.655 E(ELEC)=-141.793 | | E(CDIH)=1.068 E(NOE )=45.396 E(PLAN)=20.131 | ------------------------------------------------------------------------------- NBONDS: found 61610 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.46 A apart NBONDS: found 61555 intra-atom interactions NBONDS: found 61494 intra-atom interactions NBONDS: found 61445 intra-atom interactions NBONDS: found 61475 intra-atom interactions NBONDS: found 61458 intra-atom interactions NBONDS: found 61458 intra-atom interactions NBONDS: found 61487 intra-atom interactions --------------- step= 9500 at 4.75000 ps -------------------------------- | E(kin)+E(total)=873.007 E(kin)=607.779 temperature=301.180 | | Etotal =265.229 grad(E)=65.581 E(BOND)=208.076 E(ANGL)=341.044 | | E(DIHE)=0.000 E(IMPR)=89.798 E(VDW )=-284.274 E(ELEC)=-142.119 | | E(CDIH)=0.860 E(NOE )=38.052 E(PLAN)=13.793 | ------------------------------------------------------------------------------- NBONDS: found 61567 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.41 A apart NBONDS: found 61677 intra-atom interactions NBONDS: found 61747 intra-atom interactions NBONDS: found 61828 intra-atom interactions NBONDS: found 61923 intra-atom interactions NBONDS: found 61966 intra-atom interactions NBONDS: found 61995 intra-atom interactions NBONDS: found 62026 intra-atom interactions NBONDS: found 61947 intra-atom interactions --------------- step= 9750 at 4.87500 ps -------------------------------- | E(kin)+E(total)=865.908 E(kin)=590.685 temperature=292.709 | | Etotal =275.223 grad(E)=65.958 E(BOND)=213.367 E(ANGL)=347.511 | | E(DIHE)=0.000 E(IMPR)=87.338 E(VDW )=-287.072 E(ELEC)=-142.827 | | E(CDIH)=1.745 E(NOE )=39.172 E(PLAN)=15.989 | ------------------------------------------------------------------------------- NBONDS: found 61879 intra-atom interactions NBONDS: found 61846 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.45 A apart NBONDS: found 61857 intra-atom interactions NBONDS: found 61863 intra-atom interactions NBONDS: found 61694 intra-atom interactions NBONDS: found 61687 intra-atom interactions NBONDS: found 61535 intra-atom interactions NBONDS: found 61501 intra-atom interactions NBONDS: found 61442 intra-atom interactions --------------- step= 10000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=889.148 E(kin)=598.822 temperature=296.742 | | Etotal =290.326 grad(E)=65.770 E(BOND)=208.112 E(ANGL)=345.046 | | E(DIHE)=0.000 E(IMPR)=91.081 E(VDW )=-282.361 E(ELEC)=-137.725 | | E(CDIH)=0.096 E(NOE )=50.153 E(PLAN)=15.923 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=877.935 E(kin)=605.472 temperature=300.037 | | Etotal =272.464 grad(E)=66.322 E(BOND)=214.096 E(ANGL)=338.377 | | E(DIHE)=0.000 E(IMPR)=88.418 E(VDW )=-281.386 E(ELEC)=-143.873 | | E(CDIH)=1.586 E(NOE )=39.679 E(PLAN)=15.568 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.119 E(kin)=12.770 temperature=6.328 | | Etotal =15.819 grad(E)=1.357 E(BOND)=10.091 E(ANGL)=11.027 | | E(DIHE)=0.000 E(IMPR)=6.267 E(VDW )=4.504 E(ELEC)=4.848 | | E(CDIH)=1.148 E(NOE )=5.327 E(PLAN)=1.866 | ------------------------------------------------------------------------------- --------------- averages for last 10000 steps ----------------------------- | E(kin)+E(total)=878.631 E(kin)=604.950 temperature=299.778 | | Etotal =273.682 grad(E)=65.832 E(BOND)=205.308 E(ANGL)=335.651 | | E(DIHE)=0.000 E(IMPR)=89.671 E(VDW )=-281.346 E(ELEC)=-135.309 | | E(CDIH)=1.686 E(NOE )=41.991 E(PLAN)=16.031 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10000 steps ----------------------- | E(kin)+E(total)=23.009 E(kin)=15.750 temperature=7.805 | | Etotal =21.480 grad(E)=1.537 E(BOND)=12.772 E(ANGL)=13.029 | | E(DIHE)=0.000 E(IMPR)=6.907 E(VDW )=5.257 E(ELEC)=10.367 | | E(CDIH)=1.258 E(NOE )=6.330 E(PLAN)=2.129 | ------------------------------------------------------------------------------- NBONDS: found 61454 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.48 A apart NBONDS: found 61458 intra-atom interactions NBONDS: found 61472 intra-atom interactions NBONDS: found 61476 intra-atom interactions NBONDS: found 61437 intra-atom interactions NBONDS: found 61440 intra-atom interactions NBONDS: found 61478 intra-atom interactions NBONDS: found 61418 intra-atom interactions --------------- step= 10250 at 5.12500 ps -------------------------------- | E(kin)+E(total)=871.071 E(kin)=591.201 temperature=292.965 | | Etotal =279.870 grad(E)=65.022 E(BOND)=202.828 E(ANGL)=356.726 | | E(DIHE)=0.000 E(IMPR)=84.441 E(VDW )=-282.906 E(ELEC)=-128.648 | | E(CDIH)=1.256 E(NOE )=32.179 E(PLAN)=13.995 | ------------------------------------------------------------------------------- NBONDS: found 61411 intra-atom interactions NBONDS: found 61421 intra-atom interactions NBONDS: found 61486 intra-atom interactions NBONDS: found 61455 intra-atom interactions NBONDS: found 61409 intra-atom interactions NBONDS: found 61340 intra-atom interactions NBONDS: found 61281 intra-atom interactions NBONDS: found 61266 intra-atom interactions --------------- step= 10500 at 5.25000 ps -------------------------------- | E(kin)+E(total)=870.927 E(kin)=611.191 temperature=302.871 | | Etotal =259.736 grad(E)=65.415 E(BOND)=210.967 E(ANGL)=323.989 | | E(DIHE)=0.000 E(IMPR)=88.736 E(VDW )=-277.869 E(ELEC)=-140.666 | | E(CDIH)=0.772 E(NOE )=38.634 E(PLAN)=15.172 | ------------------------------------------------------------------------------- NBONDS: found 61191 intra-atom interactions NBONDS: found 61054 intra-atom interactions NBONDS: found 60971 intra-atom interactions NBONDS: found 60893 intra-atom interactions NBONDS: found 60879 intra-atom interactions NBONDS: found 60914 intra-atom interactions NBONDS: found 60886 intra-atom interactions NBONDS: found 60871 intra-atom interactions --------------- step= 10750 at 5.37500 ps -------------------------------- | E(kin)+E(total)=885.967 E(kin)=600.337 temperature=297.492 | | Etotal =285.630 grad(E)=65.648 E(BOND)=219.055 E(ANGL)=343.662 | | E(DIHE)=0.000 E(IMPR)=77.037 E(VDW )=-274.550 E(ELEC)=-130.584 | | E(CDIH)=1.948 E(NOE )=33.980 E(PLAN)=15.082 | ------------------------------------------------------------------------------- NBONDS: found 60917 intra-atom interactions NBONDS: found 60963 intra-atom interactions NBONDS: found 60974 intra-atom interactions NBONDS: found 60994 intra-atom interactions NBONDS: found 61018 intra-atom interactions NBONDS: found 61079 intra-atom interactions NBONDS: found 61099 intra-atom interactions NBONDS: found 61113 intra-atom interactions NBONDS: found 61164 intra-atom interactions NBONDS: found 61209 intra-atom interactions NBONDS: found 61233 intra-atom interactions NBONDS: found 61229 intra-atom interactions --------------- step= 11000 at 5.50000 ps -------------------------------- | E(kin)+E(total)=882.487 E(kin)=594.939 temperature=294.817 | | Etotal =287.548 grad(E)=66.920 E(BOND)=212.319 E(ANGL)=339.206 | | E(DIHE)=0.000 E(IMPR)=92.109 E(VDW )=-287.196 E(ELEC)=-129.628 | | E(CDIH)=0.985 E(NOE )=40.329 E(PLAN)=19.425 | ------------------------------------------------------------------------------- NBONDS: found 61212 intra-atom interactions NBONDS: found 61162 intra-atom interactions NBONDS: found 61158 intra-atom interactions NBONDS: found 61103 intra-atom interactions NBONDS: found 61077 intra-atom interactions NBONDS: found 61063 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.48 A apart NBONDS: found 61049 intra-atom interactions NBONDS: found 61004 intra-atom interactions NBONDS: found 61023 intra-atom interactions NBONDS: found 61048 intra-atom interactions NBONDS: found 61023 intra-atom interactions --------------- step= 11250 at 5.62500 ps -------------------------------- | E(kin)+E(total)=891.468 E(kin)=613.886 temperature=304.206 | | Etotal =277.582 grad(E)=69.963 E(BOND)=202.953 E(ANGL)=343.190 | | E(DIHE)=0.000 E(IMPR)=92.714 E(VDW )=-290.722 E(ELEC)=-123.934 | | E(CDIH)=1.671 E(NOE )=29.959 E(PLAN)=21.752 | ------------------------------------------------------------------------------- NBONDS: found 61017 intra-atom interactions NBONDS: found 61110 intra-atom interactions NBONDS: found 61133 intra-atom interactions NBONDS: found 61227 intra-atom interactions NBONDS: found 61270 intra-atom interactions NBONDS: found 61334 intra-atom interactions NBONDS: found 61449 intra-atom interactions NBONDS: found 61484 intra-atom interactions NBONDS: found 61571 intra-atom interactions --------------- step= 11500 at 5.75000 ps -------------------------------- | E(kin)+E(total)=887.823 E(kin)=591.462 temperature=293.094 | | Etotal =296.360 grad(E)=66.284 E(BOND)=230.451 E(ANGL)=335.663 | | E(DIHE)=0.000 E(IMPR)=89.730 E(VDW )=-289.120 E(ELEC)=-132.184 | | E(CDIH)=4.714 E(NOE )=42.423 E(PLAN)=14.683 | ------------------------------------------------------------------------------- NBONDS: found 61620 intra-atom interactions NBONDS: found 61661 intra-atom interactions NBONDS: found 61657 intra-atom interactions NBONDS: found 61622 intra-atom interactions NBONDS: found 61633 intra-atom interactions NBONDS: found 61719 intra-atom interactions NBONDS: found 61777 intra-atom interactions NBONDS: found 61790 intra-atom interactions --------------- step= 11750 at 5.87500 ps -------------------------------- | E(kin)+E(total)=874.193 E(kin)=620.494 temperature=307.481 | | Etotal =253.699 grad(E)=66.870 E(BOND)=195.496 E(ANGL)=351.153 | | E(DIHE)=0.000 E(IMPR)=84.486 E(VDW )=-286.760 E(ELEC)=-140.535 | | E(CDIH)=0.821 E(NOE )=33.986 E(PLAN)=15.052 | ------------------------------------------------------------------------------- %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.42 A apart NBONDS: found 61833 intra-atom interactions NBONDS: found 61859 intra-atom interactions NBONDS: found 61950 intra-atom interactions NBONDS: found 62011 intra-atom interactions NBONDS: found 62115 intra-atom interactions NBONDS: found 62243 intra-atom interactions NBONDS: found 62400 intra-atom interactions NBONDS: found 62528 intra-atom interactions NBONDS: found 62582 intra-atom interactions --------------- step= 12000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=868.882 E(kin)=610.813 temperature=302.683 | | Etotal =258.069 grad(E)=66.616 E(BOND)=203.819 E(ANGL)=340.916 | | E(DIHE)=0.000 E(IMPR)=96.831 E(VDW )=-286.218 E(ELEC)=-147.096 | | E(CDIH)=1.683 E(NOE )=32.845 E(PLAN)=15.290 | ------------------------------------------------------------------------------- NBONDS: found 62611 intra-atom interactions NBONDS: found 62652 intra-atom interactions NBONDS: found 62710 intra-atom interactions NBONDS: found 62714 intra-atom interactions NBONDS: found 62719 intra-atom interactions NBONDS: found 62666 intra-atom interactions NBONDS: found 62604 intra-atom interactions NBONDS: found 62540 intra-atom interactions NBONDS: found 62486 intra-atom interactions NBONDS: found 62389 intra-atom interactions --------------- step= 12250 at 6.12500 ps -------------------------------- | E(kin)+E(total)=889.698 E(kin)=626.854 temperature=310.633 | | Etotal =262.844 grad(E)=64.500 E(BOND)=213.713 E(ANGL)=318.553 | | E(DIHE)=0.000 E(IMPR)=91.103 E(VDW )=-284.167 E(ELEC)=-141.999 | | E(CDIH)=0.180 E(NOE )=46.762 E(PLAN)=18.700 | ------------------------------------------------------------------------------- NBONDS: found 62332 intra-atom interactions NBONDS: found 62280 intra-atom interactions NBONDS: found 62199 intra-atom interactions NBONDS: found 62170 intra-atom interactions NBONDS: found 62132 intra-atom interactions NBONDS: found 62136 intra-atom interactions NBONDS: found 62138 intra-atom interactions NBONDS: found 62180 intra-atom interactions --------------- step= 12500 at 6.25000 ps -------------------------------- | E(kin)+E(total)=873.264 E(kin)=621.372 temperature=307.916 | | Etotal =251.892 grad(E)=66.119 E(BOND)=202.296 E(ANGL)=339.149 | | E(DIHE)=0.000 E(IMPR)=85.967 E(VDW )=-289.722 E(ELEC)=-143.794 | | E(CDIH)=0.992 E(NOE )=39.513 E(PLAN)=17.493 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=882.523 E(kin)=605.556 temperature=300.079 | | Etotal =276.967 grad(E)=66.099 E(BOND)=212.973 E(ANGL)=342.237 | | E(DIHE)=0.000 E(IMPR)=89.396 E(VDW )=-286.018 E(ELEC)=-136.691 | | E(CDIH)=1.571 E(NOE )=37.757 E(PLAN)=15.741 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.997 E(kin)=12.596 temperature=6.242 | | Etotal =16.276 grad(E)=1.333 E(BOND)=10.164 E(ANGL)=10.818 | | E(DIHE)=0.000 E(IMPR)=6.746 E(VDW )=4.412 E(ELEC)=6.703 | | E(CDIH)=1.277 E(NOE )=4.732 E(PLAN)=2.062 | ------------------------------------------------------------------------------- --------------- averages for last 12500 steps ----------------------------- | E(kin)+E(total)=879.410 E(kin)=605.071 temperature=299.838 | | Etotal =274.339 grad(E)=65.886 E(BOND)=206.841 E(ANGL)=336.968 | | E(DIHE)=0.000 E(IMPR)=89.616 E(VDW )=-282.280 E(ELEC)=-135.586 | | E(CDIH)=1.663 E(NOE )=41.144 E(PLAN)=15.973 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 12500 steps ----------------------- | E(kin)+E(total)=21.217 E(kin)=15.174 temperature=7.519 | | Etotal =20.587 grad(E)=1.503 E(BOND)=12.671 E(ANGL)=12.890 | | E(DIHE)=0.000 E(IMPR)=6.876 E(VDW )=5.431 E(ELEC)=9.761 | | E(CDIH)=1.262 E(NOE )=6.277 E(PLAN)=2.119 | ------------------------------------------------------------------------------- NBONDS: found 62156 intra-atom interactions NBONDS: found 62167 intra-atom interactions NBONDS: found 62070 intra-atom interactions NBONDS: found 62008 intra-atom interactions NBONDS: found 61933 intra-atom interactions NBONDS: found 61868 intra-atom interactions NBONDS: found 61779 intra-atom interactions --------------- step= 12750 at 6.37500 ps -------------------------------- | E(kin)+E(total)=883.001 E(kin)=593.322 temperature=294.016 | | Etotal =289.679 grad(E)=68.110 E(BOND)=231.055 E(ANGL)=341.888 | | E(DIHE)=0.000 E(IMPR)=94.172 E(VDW )=-292.069 E(ELEC)=-141.595 | | E(CDIH)=2.470 E(NOE )=38.576 E(PLAN)=15.182 | ------------------------------------------------------------------------------- NBONDS: found 61786 intra-atom interactions NBONDS: found 61748 intra-atom interactions NBONDS: found 61667 intra-atom interactions NBONDS: found 61626 intra-atom interactions NBONDS: found 61424 intra-atom interactions NBONDS: found 61411 intra-atom interactions --------------- step= 13000 at 6.50000 ps -------------------------------- | E(kin)+E(total)=861.292 E(kin)=621.558 temperature=308.008 | | Etotal =239.734 grad(E)=64.525 E(BOND)=201.710 E(ANGL)=333.573 | | E(DIHE)=0.000 E(IMPR)=87.938 E(VDW )=-290.104 E(ELEC)=-142.924 | | E(CDIH)=0.751 E(NOE )=30.324 E(PLAN)=18.465 | ------------------------------------------------------------------------------- NBONDS: found 61459 intra-atom interactions NBONDS: found 61473 intra-atom interactions NBONDS: found 61465 intra-atom interactions NBONDS: found 61487 intra-atom interactions NBONDS: found 61528 intra-atom interactions NBONDS: found 61549 intra-atom interactions NBONDS: found 61610 intra-atom interactions NBONDS: found 61595 intra-atom interactions --------------- step= 13250 at 6.62500 ps -------------------------------- | E(kin)+E(total)=887.443 E(kin)=597.190 temperature=295.933 | | Etotal =290.252 grad(E)=66.026 E(BOND)=231.925 E(ANGL)=351.525 | | E(DIHE)=0.000 E(IMPR)=88.518 E(VDW )=-290.961 E(ELEC)=-147.713 | | E(CDIH)=0.756 E(NOE )=39.513 E(PLAN)=16.688 | ------------------------------------------------------------------------------- NBONDS: found 61607 intra-atom interactions NBONDS: found 61622 intra-atom interactions NBONDS: found 61573 intra-atom interactions NBONDS: found 61609 intra-atom interactions NBONDS: found 61598 intra-atom interactions NBONDS: found 61600 intra-atom interactions NBONDS: found 61597 intra-atom interactions NBONDS: found 61603 intra-atom interactions --------------- step= 13500 at 6.75000 ps -------------------------------- | E(kin)+E(total)=874.126 E(kin)=579.705 temperature=287.268 | | Etotal =294.422 grad(E)=69.162 E(BOND)=222.258 E(ANGL)=344.663 | | E(DIHE)=0.000 E(IMPR)=97.844 E(VDW )=-279.916 E(ELEC)=-149.207 | | E(CDIH)=0.004 E(NOE )=46.049 E(PLAN)=12.726 | ------------------------------------------------------------------------------- NBONDS: found 61586 intra-atom interactions NBONDS: found 61515 intra-atom interactions NBONDS: found 61500 intra-atom interactions NBONDS: found 61433 intra-atom interactions NBONDS: found 61316 intra-atom interactions NBONDS: found 61231 intra-atom interactions NBONDS: found 61218 intra-atom interactions NBONDS: found 61162 intra-atom interactions NBONDS: found 61180 intra-atom interactions --------------- step= 13750 at 6.87500 ps -------------------------------- | E(kin)+E(total)=887.292 E(kin)=617.732 temperature=306.112 | | Etotal =269.559 grad(E)=65.338 E(BOND)=212.558 E(ANGL)=340.809 | | E(DIHE)=0.000 E(IMPR)=85.345 E(VDW )=-286.631 E(ELEC)=-134.636 | | E(CDIH)=1.476 E(NOE )=37.457 E(PLAN)=13.181 | ------------------------------------------------------------------------------- NBONDS: found 61122 intra-atom interactions NBONDS: found 61085 intra-atom interactions NBONDS: found 61102 intra-atom interactions NBONDS: found 61071 intra-atom interactions NBONDS: found 61098 intra-atom interactions NBONDS: found 61150 intra-atom interactions NBONDS: found 61136 intra-atom interactions NBONDS: found 61187 intra-atom interactions --------------- step= 14000 at 7.00000 ps -------------------------------- | E(kin)+E(total)=892.650 E(kin)=610.284 temperature=302.421 | | Etotal =282.367 grad(E)=67.622 E(BOND)=225.306 E(ANGL)=344.579 | | E(DIHE)=0.000 E(IMPR)=82.002 E(VDW )=-284.280 E(ELEC)=-134.615 | | E(CDIH)=0.549 E(NOE )=33.188 E(PLAN)=15.638 | ------------------------------------------------------------------------------- NBONDS: found 61235 intra-atom interactions NBONDS: found 61236 intra-atom interactions NBONDS: found 61245 intra-atom interactions NBONDS: found 61233 intra-atom interactions NBONDS: found 61270 intra-atom interactions NBONDS: found 61286 intra-atom interactions NBONDS: found 61239 intra-atom interactions NBONDS: found 61246 intra-atom interactions NBONDS: found 61240 intra-atom interactions NBONDS: found 61291 intra-atom interactions --------------- step= 14250 at 7.12500 ps -------------------------------- | E(kin)+E(total)=889.798 E(kin)=609.688 temperature=302.126 | | Etotal =280.110 grad(E)=68.496 E(BOND)=216.203 E(ANGL)=330.053 | | E(DIHE)=0.000 E(IMPR)=93.581 E(VDW )=-286.208 E(ELEC)=-139.572 | | E(CDIH)=0.796 E(NOE )=48.066 E(PLAN)=17.190 | ------------------------------------------------------------------------------- NBONDS: found 61338 intra-atom interactions NBONDS: found 61418 intra-atom interactions NBONDS: found 61471 intra-atom interactions NBONDS: found 61544 intra-atom interactions NBONDS: found 61525 intra-atom interactions NBONDS: found 61512 intra-atom interactions NBONDS: found 61531 intra-atom interactions NBONDS: found 61496 intra-atom interactions NBONDS: found 61395 intra-atom interactions --------------- step= 14500 at 7.25000 ps -------------------------------- | E(kin)+E(total)=886.422 E(kin)=612.942 temperature=303.739 | | Etotal =273.480 grad(E)=68.617 E(BOND)=217.891 E(ANGL)=344.487 | | E(DIHE)=0.000 E(IMPR)=82.180 E(VDW )=-280.406 E(ELEC)=-143.302 | | E(CDIH)=1.479 E(NOE )=36.286 E(PLAN)=14.866 | ------------------------------------------------------------------------------- NBONDS: found 61360 intra-atom interactions NBONDS: found 61295 intra-atom interactions NBONDS: found 61266 intra-atom interactions NBONDS: found 61283 intra-atom interactions NBONDS: found 61270 intra-atom interactions NBONDS: found 61250 intra-atom interactions NBONDS: found 61253 intra-atom interactions --------------- step= 14750 at 7.37500 ps -------------------------------- | E(kin)+E(total)=886.569 E(kin)=617.912 temperature=306.201 | | Etotal =268.657 grad(E)=66.961 E(BOND)=216.033 E(ANGL)=353.327 | | E(DIHE)=0.000 E(IMPR)=73.605 E(VDW )=-282.308 E(ELEC)=-146.232 | | E(CDIH)=2.467 E(NOE )=34.441 E(PLAN)=17.322 | ------------------------------------------------------------------------------- NBONDS: found 61287 intra-atom interactions NBONDS: found 61313 intra-atom interactions NBONDS: found 61345 intra-atom interactions NBONDS: found 61430 intra-atom interactions NBONDS: found 61541 intra-atom interactions NBONDS: found 61564 intra-atom interactions NBONDS: found 61618 intra-atom interactions NBONDS: found 61621 intra-atom interactions --------------- step= 15000 at 7.50000 ps -------------------------------- | E(kin)+E(total)=879.635 E(kin)=594.455 temperature=294.577 | | Etotal =285.180 grad(E)=66.769 E(BOND)=230.977 E(ANGL)=338.836 | | E(DIHE)=0.000 E(IMPR)=86.719 E(VDW )=-287.968 E(ELEC)=-146.293 | | E(CDIH)=0.645 E(NOE )=45.306 E(PLAN)=16.959 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=881.260 E(kin)=605.447 temperature=300.024 | | Etotal =275.813 grad(E)=66.727 E(BOND)=217.151 E(ANGL)=344.338 | | E(DIHE)=0.000 E(IMPR)=87.458 E(VDW )=-286.208 E(ELEC)=-142.838 | | E(CDIH)=1.485 E(NOE )=38.470 E(PLAN)=15.956 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.926 E(kin)=13.397 temperature=6.639 | | Etotal =16.133 grad(E)=1.398 E(BOND)=10.194 E(ANGL)=11.770 | | E(DIHE)=0.000 E(IMPR)=6.434 E(VDW )=3.463 E(ELEC)=4.783 | | E(CDIH)=1.148 E(NOE )=5.436 E(PLAN)=2.216 | ------------------------------------------------------------------------------- --------------- averages for last 15000 steps ----------------------------- | E(kin)+E(total)=879.718 E(kin)=605.134 temperature=299.869 | | Etotal =274.584 grad(E)=66.026 E(BOND)=208.559 E(ANGL)=338.196 | | E(DIHE)=0.000 E(IMPR)=89.257 E(VDW )=-282.935 E(ELEC)=-136.794 | | E(CDIH)=1.633 E(NOE )=40.698 E(PLAN)=15.970 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 15000 steps ----------------------- | E(kin)+E(total)=19.799 E(kin)=14.893 temperature=7.380 | | Etotal =19.922 grad(E)=1.518 E(BOND)=12.880 E(ANGL)=13.004 | | E(DIHE)=0.000 E(IMPR)=6.852 E(VDW )=5.359 E(ELEC)=9.514 | | E(CDIH)=1.246 E(NOE )=6.225 E(PLAN)=2.135 | ------------------------------------------------------------------------------- NBONDS: found 61663 intra-atom interactions NBONDS: found 61685 intra-atom interactions NBONDS: found 61640 intra-atom interactions NBONDS: found 61618 intra-atom interactions NBONDS: found 61597 intra-atom interactions NBONDS: found 61619 intra-atom interactions --------------- step= 15250 at 7.62500 ps -------------------------------- | E(kin)+E(total)=895.799 E(kin)=602.196 temperature=298.414 | | Etotal =293.602 grad(E)=67.579 E(BOND)=225.877 E(ANGL)=352.446 | | E(DIHE)=0.000 E(IMPR)=87.062 E(VDW )=-283.888 E(ELEC)=-146.081 | | E(CDIH)=0.824 E(NOE )=41.938 E(PLAN)=15.423 | ------------------------------------------------------------------------------- NBONDS: found 61575 intra-atom interactions NBONDS: found 61557 intra-atom interactions NBONDS: found 61572 intra-atom interactions NBONDS: found 61573 intra-atom interactions NBONDS: found 61695 intra-atom interactions NBONDS: found 61751 intra-atom interactions NBONDS: found 61826 intra-atom interactions --------------- step= 15500 at 7.75000 ps -------------------------------- | E(kin)+E(total)=879.056 E(kin)=591.953 temperature=293.338 | | Etotal =287.103 grad(E)=66.640 E(BOND)=216.400 E(ANGL)=362.806 | | E(DIHE)=0.000 E(IMPR)=90.487 E(VDW )=-285.968 E(ELEC)=-145.718 | | E(CDIH)=1.457 E(NOE )=31.783 E(PLAN)=15.856 | ------------------------------------------------------------------------------- %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.48 A apart NBONDS: found 61995 intra-atom interactions NBONDS: found 62032 intra-atom interactions NBONDS: found 62117 intra-atom interactions NBONDS: found 62122 intra-atom interactions NBONDS: found 62091 intra-atom interactions NBONDS: found 62108 intra-atom interactions --------------- step= 15750 at 7.87500 ps -------------------------------- | E(kin)+E(total)=894.741 E(kin)=612.514 temperature=303.526 | | Etotal =282.227 grad(E)=66.151 E(BOND)=229.743 E(ANGL)=345.251 | | E(DIHE)=0.000 E(IMPR)=82.872 E(VDW )=-280.910 E(ELEC)=-151.062 | | E(CDIH)=2.107 E(NOE )=36.302 E(PLAN)=17.924 | ------------------------------------------------------------------------------- NBONDS: found 62081 intra-atom interactions NBONDS: found 62007 intra-atom interactions NBONDS: found 61997 intra-atom interactions NBONDS: found 62046 intra-atom interactions NBONDS: found 62037 intra-atom interactions NBONDS: found 62037 intra-atom interactions NBONDS: found 62087 intra-atom interactions --------------- step= 16000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=903.533 E(kin)=613.910 temperature=304.218 | | Etotal =289.623 grad(E)=69.113 E(BOND)=210.183 E(ANGL)=355.742 | | E(DIHE)=0.000 E(IMPR)=86.572 E(VDW )=-284.585 E(ELEC)=-130.048 | | E(CDIH)=1.597 E(NOE )=35.616 E(PLAN)=14.546 | ------------------------------------------------------------------------------- NBONDS: found 62139 intra-atom interactions NBONDS: found 62189 intra-atom interactions NBONDS: found 62220 intra-atom interactions NBONDS: found 62349 intra-atom interactions NBONDS: found 62382 intra-atom interactions NBONDS: found 62390 intra-atom interactions --------------- step= 16250 at 8.12500 ps -------------------------------- | E(kin)+E(total)=885.745 E(kin)=622.252 temperature=308.352 | | Etotal =263.493 grad(E)=67.348 E(BOND)=212.779 E(ANGL)=328.106 | | E(DIHE)=0.000 E(IMPR)=86.796 E(VDW )=-280.941 E(ELEC)=-142.557 | | E(CDIH)=0.500 E(NOE )=44.864 E(PLAN)=13.947 | ------------------------------------------------------------------------------- NBONDS: found 62339 intra-atom interactions NBONDS: found 62310 intra-atom interactions NBONDS: found 62288 intra-atom interactions NBONDS: found 62319 intra-atom interactions NBONDS: found 62364 intra-atom interactions --------------- step= 16500 at 8.25000 ps -------------------------------- | E(kin)+E(total)=869.780 E(kin)=591.762 temperature=293.243 | | Etotal =278.018 grad(E)=67.453 E(BOND)=209.179 E(ANGL)=351.184 | | E(DIHE)=0.000 E(IMPR)=89.737 E(VDW )=-286.479 E(ELEC)=-139.165 | | E(CDIH)=2.353 E(NOE )=36.059 E(PLAN)=15.149 | ------------------------------------------------------------------------------- NBONDS: found 62386 intra-atom interactions NBONDS: found 62363 intra-atom interactions NBONDS: found 62365 intra-atom interactions NBONDS: found 62308 intra-atom interactions NBONDS: found 62245 intra-atom interactions NBONDS: found 62137 intra-atom interactions NBONDS: found 62011 intra-atom interactions NBONDS: found 61915 intra-atom interactions --------------- step= 16750 at 8.37500 ps -------------------------------- | E(kin)+E(total)=891.566 E(kin)=617.792 temperature=306.142 | | Etotal =273.774 grad(E)=67.645 E(BOND)=208.619 E(ANGL)=348.609 | | E(DIHE)=0.000 E(IMPR)=90.048 E(VDW )=-287.757 E(ELEC)=-136.034 | | E(CDIH)=0.001 E(NOE )=34.265 E(PLAN)=16.023 | ------------------------------------------------------------------------------- NBONDS: found 61862 intra-atom interactions NBONDS: found 61827 intra-atom interactions NBONDS: found 61740 intra-atom interactions NBONDS: found 61725 intra-atom interactions NBONDS: found 61755 intra-atom interactions NBONDS: found 61749 intra-atom interactions NBONDS: found 61743 intra-atom interactions --------------- step= 17000 at 8.50000 ps -------------------------------- | E(kin)+E(total)=882.828 E(kin)=593.638 temperature=294.173 | | Etotal =289.190 grad(E)=68.000 E(BOND)=206.358 E(ANGL)=353.301 | | E(DIHE)=0.000 E(IMPR)=97.810 E(VDW )=-285.090 E(ELEC)=-142.401 | | E(CDIH)=3.242 E(NOE )=38.473 E(PLAN)=17.496 | ------------------------------------------------------------------------------- NBONDS: found 61716 intra-atom interactions NBONDS: found 61714 intra-atom interactions NBONDS: found 61723 intra-atom interactions NBONDS: found 61710 intra-atom interactions NBONDS: found 61663 intra-atom interactions NBONDS: found 61594 intra-atom interactions NBONDS: found 61556 intra-atom interactions NBONDS: found 61536 intra-atom interactions --------------- step= 17250 at 8.62500 ps -------------------------------- | E(kin)+E(total)=879.615 E(kin)=624.188 temperature=309.311 | | Etotal =255.428 grad(E)=67.277 E(BOND)=207.392 E(ANGL)=326.621 | | E(DIHE)=0.000 E(IMPR)=81.041 E(VDW )=-283.323 E(ELEC)=-138.213 | | E(CDIH)=1.653 E(NOE )=43.869 E(PLAN)=16.388 | ------------------------------------------------------------------------------- NBONDS: found 61572 intra-atom interactions NBONDS: found 61438 intra-atom interactions NBONDS: found 61328 intra-atom interactions NBONDS: found 61286 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.41 A apart NBONDS: found 61209 intra-atom interactions NBONDS: found 61173 intra-atom interactions NBONDS: found 61144 intra-atom interactions NBONDS: found 61106 intra-atom interactions NBONDS: found 61092 intra-atom interactions --------------- step= 17500 at 8.75000 ps -------------------------------- | E(kin)+E(total)=894.824 E(kin)=612.300 temperature=303.421 | | Etotal =282.523 grad(E)=66.545 E(BOND)=223.216 E(ANGL)=323.810 | | E(DIHE)=0.000 E(IMPR)=90.686 E(VDW )=-279.748 E(ELEC)=-134.485 | | E(CDIH)=2.734 E(NOE )=42.936 E(PLAN)=13.374 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=882.228 E(kin)=605.427 temperature=300.015 | | Etotal =276.801 grad(E)=67.325 E(BOND)=214.864 E(ANGL)=343.178 | | E(DIHE)=0.000 E(IMPR)=89.298 E(VDW )=-285.996 E(ELEC)=-140.661 | | E(CDIH)=1.441 E(NOE )=39.458 E(PLAN)=15.220 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.532 E(kin)=12.284 temperature=6.087 | | Etotal =14.540 grad(E)=1.306 E(BOND)=9.677 E(ANGL)=10.783 | | E(DIHE)=0.000 E(IMPR)=6.163 E(VDW )=3.931 E(ELEC)=5.874 | | E(CDIH)=1.184 E(NOE )=5.635 E(PLAN)=1.402 | ------------------------------------------------------------------------------- --------------- averages for last 17500 steps ----------------------------- | E(kin)+E(total)=880.077 E(kin)=605.176 temperature=299.890 | | Etotal =274.901 grad(E)=66.211 E(BOND)=209.460 E(ANGL)=338.908 | | E(DIHE)=0.000 E(IMPR)=89.263 E(VDW )=-283.372 E(ELEC)=-137.347 | | E(CDIH)=1.606 E(NOE )=40.521 E(PLAN)=15.863 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 17500 steps ----------------------- | E(kin)+E(total)=18.633 E(kin)=14.549 temperature=7.210 | | Etotal =19.261 grad(E)=1.558 E(BOND)=12.666 E(ANGL)=12.829 | | E(DIHE)=0.000 E(IMPR)=6.758 E(VDW )=5.289 E(ELEC)=9.184 | | E(CDIH)=1.239 E(NOE )=6.160 E(PLAN)=2.064 | ------------------------------------------------------------------------------- NBONDS: found 61097 intra-atom interactions NBONDS: found 61163 intra-atom interactions NBONDS: found 61194 intra-atom interactions NBONDS: found 61191 intra-atom interactions NBONDS: found 61199 intra-atom interactions NBONDS: found 61246 intra-atom interactions NBONDS: found 61216 intra-atom interactions --------------- step= 17750 at 8.87500 ps -------------------------------- | E(kin)+E(total)=864.008 E(kin)=627.271 temperature=310.839 | | Etotal =236.737 grad(E)=67.424 E(BOND)=189.916 E(ANGL)=342.022 | | E(DIHE)=0.000 E(IMPR)=79.701 E(VDW )=-285.683 E(ELEC)=-144.947 | | E(CDIH)=0.384 E(NOE )=39.835 E(PLAN)=15.508 | ------------------------------------------------------------------------------- NBONDS: found 61226 intra-atom interactions NBONDS: found 61332 intra-atom interactions NBONDS: found 61363 intra-atom interactions NBONDS: found 61357 intra-atom interactions NBONDS: found 61394 intra-atom interactions --------------- step= 18000 at 9.00000 ps -------------------------------- | E(kin)+E(total)=878.757 E(kin)=580.158 temperature=287.493 | | Etotal =298.598 grad(E)=69.167 E(BOND)=200.349 E(ANGL)=371.794 | | E(DIHE)=0.000 E(IMPR)=101.938 E(VDW )=-287.130 E(ELEC)=-150.142 | | E(CDIH)=0.513 E(NOE )=42.726 E(PLAN)=18.550 | ------------------------------------------------------------------------------- NBONDS: found 61464 intra-atom interactions NBONDS: found 61472 intra-atom interactions NBONDS: found 61537 intra-atom interactions NBONDS: found 61540 intra-atom interactions NBONDS: found 61479 intra-atom interactions NBONDS: found 61482 intra-atom interactions NBONDS: found 61436 intra-atom interactions --------------- step= 18250 at 9.12500 ps -------------------------------- | E(kin)+E(total)=894.812 E(kin)=611.226 temperature=302.888 | | Etotal =283.586 grad(E)=67.685 E(BOND)=192.661 E(ANGL)=362.691 | | E(DIHE)=0.000 E(IMPR)=95.533 E(VDW )=-288.400 E(ELEC)=-134.041 | | E(CDIH)=1.034 E(NOE )=38.797 E(PLAN)=15.310 | ------------------------------------------------------------------------------- NBONDS: found 61416 intra-atom interactions NBONDS: found 61463 intra-atom interactions NBONDS: found 61540 intra-atom interactions NBONDS: found 61571 intra-atom interactions NBONDS: found 61612 intra-atom interactions NBONDS: found 61654 intra-atom interactions NBONDS: found 61666 intra-atom interactions NBONDS: found 61678 intra-atom interactions NBONDS: found 61710 intra-atom interactions NBONDS: found 61702 intra-atom interactions --------------- step= 18500 at 9.25000 ps -------------------------------- | E(kin)+E(total)=879.596 E(kin)=602.845 temperature=298.735 | | Etotal =276.751 grad(E)=67.559 E(BOND)=211.642 E(ANGL)=344.308 | | E(DIHE)=0.000 E(IMPR)=96.631 E(VDW )=-290.471 E(ELEC)=-139.429 | | E(CDIH)=2.091 E(NOE )=38.147 E(PLAN)=13.830 | ------------------------------------------------------------------------------- NBONDS: found 61759 intra-atom interactions NBONDS: found 61807 intra-atom interactions NBONDS: found 61808 intra-atom interactions NBONDS: found 61829 intra-atom interactions NBONDS: found 61809 intra-atom interactions NBONDS: found 61791 intra-atom interactions NBONDS: found 61802 intra-atom interactions NBONDS: found 61802 intra-atom interactions NBONDS: found 61814 intra-atom interactions --------------- step= 18750 at 9.37500 ps -------------------------------- | E(kin)+E(total)=889.476 E(kin)=608.547 temperature=301.560 | | Etotal =280.930 grad(E)=67.626 E(BOND)=213.909 E(ANGL)=343.133 | | E(DIHE)=0.000 E(IMPR)=99.229 E(VDW )=-287.015 E(ELEC)=-144.978 | | E(CDIH)=2.093 E(NOE )=39.541 E(PLAN)=15.017 | ------------------------------------------------------------------------------- NBONDS: found 61781 intra-atom interactions NBONDS: found 61702 intra-atom interactions NBONDS: found 61651 intra-atom interactions NBONDS: found 61624 intra-atom interactions NBONDS: found 61613 intra-atom interactions NBONDS: found 61593 intra-atom interactions NBONDS: found 61557 intra-atom interactions NBONDS: found 61584 intra-atom interactions --------------- step= 19000 at 9.50000 ps -------------------------------- | E(kin)+E(total)=882.693 E(kin)=585.228 temperature=290.005 | | Etotal =297.465 grad(E)=69.507 E(BOND)=208.546 E(ANGL)=353.146 | | E(DIHE)=0.000 E(IMPR)=106.557 E(VDW )=-290.600 E(ELEC)=-141.607 | | E(CDIH)=0.989 E(NOE )=44.054 E(PLAN)=16.380 | ------------------------------------------------------------------------------- NBONDS: found 61667 intra-atom interactions NBONDS: found 61698 intra-atom interactions NBONDS: found 61766 intra-atom interactions NBONDS: found 61794 intra-atom interactions NBONDS: found 61770 intra-atom interactions NBONDS: found 61827 intra-atom interactions NBONDS: found 61844 intra-atom interactions NBONDS: found 61832 intra-atom interactions NBONDS: found 61840 intra-atom interactions --------------- step= 19250 at 9.62500 ps -------------------------------- | E(kin)+E(total)=863.430 E(kin)=615.351 temperature=304.932 | | Etotal =248.079 grad(E)=66.416 E(BOND)=220.774 E(ANGL)=318.615 | | E(DIHE)=0.000 E(IMPR)=83.912 E(VDW )=-284.689 E(ELEC)=-139.261 | | E(CDIH)=0.683 E(NOE )=30.198 E(PLAN)=17.846 | ------------------------------------------------------------------------------- NBONDS: found 61793 intra-atom interactions NBONDS: found 61742 intra-atom interactions NBONDS: found 61716 intra-atom interactions NBONDS: found 61702 intra-atom interactions NBONDS: found 61681 intra-atom interactions NBONDS: found 61593 intra-atom interactions NBONDS: found 61530 intra-atom interactions NBONDS: found 61478 intra-atom interactions NBONDS: found 61467 intra-atom interactions NBONDS: found 61451 intra-atom interactions --------------- step= 19500 at 9.75000 ps -------------------------------- | E(kin)+E(total)=886.223 E(kin)=635.340 temperature=314.838 | | Etotal =250.883 grad(E)=65.684 E(BOND)=203.974 E(ANGL)=338.858 | | E(DIHE)=0.000 E(IMPR)=77.648 E(VDW )=-291.121 E(ELEC)=-136.938 | | E(CDIH)=0.800 E(NOE )=40.907 E(PLAN)=16.754 | ------------------------------------------------------------------------------- NBONDS: found 61439 intra-atom interactions NBONDS: found 61518 intra-atom interactions NBONDS: found 61534 intra-atom interactions NBONDS: found 61524 intra-atom interactions NBONDS: found 61525 intra-atom interactions NBONDS: found 61563 intra-atom interactions NBONDS: found 61546 intra-atom interactions NBONDS: found 61612 intra-atom interactions --------------- step= 19750 at 9.87500 ps -------------------------------- | E(kin)+E(total)=890.581 E(kin)=601.515 temperature=298.076 | | Etotal =289.066 grad(E)=66.637 E(BOND)=225.891 E(ANGL)=342.577 | | E(DIHE)=0.000 E(IMPR)=88.245 E(VDW )=-290.565 E(ELEC)=-137.610 | | E(CDIH)=3.263 E(NOE )=41.197 E(PLAN)=16.068 | ------------------------------------------------------------------------------- NBONDS: found 61641 intra-atom interactions NBONDS: found 61648 intra-atom interactions NBONDS: found 61700 intra-atom interactions NBONDS: found 61741 intra-atom interactions NBONDS: found 61683 intra-atom interactions NBONDS: found 61707 intra-atom interactions NBONDS: found 61653 intra-atom interactions --------------- step= 20000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=887.286 E(kin)=620.124 temperature=307.298 | | Etotal =267.162 grad(E)=65.441 E(BOND)=202.744 E(ANGL)=354.592 | | E(DIHE)=0.000 E(IMPR)=80.266 E(VDW )=-289.702 E(ELEC)=-138.028 | | E(CDIH)=0.299 E(NOE )=42.207 E(PLAN)=14.785 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=883.925 E(kin)=605.513 temperature=300.057 | | Etotal =278.412 grad(E)=67.243 E(BOND)=212.569 E(ANGL)=345.107 | | E(DIHE)=0.000 E(IMPR)=92.216 E(VDW )=-287.179 E(ELEC)=-141.008 | | E(CDIH)=1.480 E(NOE )=39.345 E(PLAN)=15.881 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.133 E(kin)=12.729 temperature=6.308 | | Etotal =15.778 grad(E)=1.448 E(BOND)=10.164 E(ANGL)=12.546 | | E(DIHE)=0.000 E(IMPR)=6.648 E(VDW )=3.830 E(ELEC)=4.506 | | E(CDIH)=1.108 E(NOE )=5.124 E(PLAN)=1.725 | ------------------------------------------------------------------------------- --------------- averages for last 20000 steps ----------------------------- | E(kin)+E(total)=880.558 E(kin)=605.218 temperature=299.911 | | Etotal =275.340 grad(E)=66.340 E(BOND)=209.849 E(ANGL)=339.683 | | E(DIHE)=0.000 E(IMPR)=89.632 E(VDW )=-283.848 E(ELEC)=-137.804 | | E(CDIH)=1.590 E(NOE )=40.374 E(PLAN)=15.865 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 20000 steps ----------------------- | E(kin)+E(total)=17.839 E(kin)=14.335 temperature=7.104 | | Etotal =18.896 grad(E)=1.582 E(BOND)=12.424 E(ANGL)=12.957 | | E(DIHE)=0.000 E(IMPR)=6.815 E(VDW )=5.281 E(ELEC)=8.821 | | E(CDIH)=1.224 E(NOE )=6.053 E(PLAN)=2.024 | ------------------------------------------------------------------------------- NBONDS: found 61646 intra-atom interactions NBONDS: found 61625 intra-atom interactions NBONDS: found 61677 intra-atom interactions NBONDS: found 61675 intra-atom interactions NBONDS: found 61652 intra-atom interactions NBONDS: found 61650 intra-atom interactions NBONDS: found 61700 intra-atom interactions NBONDS: found 61722 intra-atom interactions --------------- step= 20250 at 10.12500 ps -------------------------------- | E(kin)+E(total)=893.374 E(kin)=625.339 temperature=309.882 | | Etotal =268.035 grad(E)=65.331 E(BOND)=193.243 E(ANGL)=353.247 | | E(DIHE)=0.000 E(IMPR)=86.675 E(VDW )=-282.840 E(ELEC)=-140.425 | | E(CDIH)=1.839 E(NOE )=39.444 E(PLAN)=16.853 | ------------------------------------------------------------------------------- NBONDS: found 61810 intra-atom interactions NBONDS: found 61862 intra-atom interactions NBONDS: found 61845 intra-atom interactions NBONDS: found 61787 intra-atom interactions NBONDS: found 61711 intra-atom interactions NBONDS: found 61690 intra-atom interactions --------------- step= 20500 at 10.25000 ps -------------------------------- | E(kin)+E(total)=885.185 E(kin)=610.888 temperature=302.721 | | Etotal =274.297 grad(E)=65.971 E(BOND)=217.932 E(ANGL)=341.792 | | E(DIHE)=0.000 E(IMPR)=82.977 E(VDW )=-287.342 E(ELEC)=-132.545 | | E(CDIH)=0.000 E(NOE )=38.227 E(PLAN)=13.257 | ------------------------------------------------------------------------------- NBONDS: found 61635 intra-atom interactions NBONDS: found 61597 intra-atom interactions NBONDS: found 61635 intra-atom interactions NBONDS: found 61650 intra-atom interactions NBONDS: found 61635 intra-atom interactions NBONDS: found 61641 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.45 A apart NBONDS: found 61590 intra-atom interactions NBONDS: found 61589 intra-atom interactions NBONDS: found 61596 intra-atom interactions --------------- step= 20750 at 10.37500 ps -------------------------------- | E(kin)+E(total)=895.809 E(kin)=618.307 temperature=306.397 | | Etotal =277.501 grad(E)=68.245 E(BOND)=207.710 E(ANGL)=357.955 | | E(DIHE)=0.000 E(IMPR)=80.018 E(VDW )=-284.719 E(ELEC)=-134.234 | | E(CDIH)=1.870 E(NOE )=34.106 E(PLAN)=14.795 | ------------------------------------------------------------------------------- NBONDS: found 61534 intra-atom interactions NBONDS: found 61577 intra-atom interactions NBONDS: found 61598 intra-atom interactions NBONDS: found 61581 intra-atom interactions NBONDS: found 61542 intra-atom interactions NBONDS: found 61585 intra-atom interactions NBONDS: found 61629 intra-atom interactions NBONDS: found 61629 intra-atom interactions NBONDS: found 61623 intra-atom interactions --------------- step= 21000 at 10.50000 ps -------------------------------- | E(kin)+E(total)=883.812 E(kin)=612.228 temperature=303.385 | | Etotal =271.584 grad(E)=65.286 E(BOND)=210.215 E(ANGL)=339.996 | | E(DIHE)=0.000 E(IMPR)=87.792 E(VDW )=-285.791 E(ELEC)=-139.280 | | E(CDIH)=0.599 E(NOE )=43.647 E(PLAN)=14.406 | ------------------------------------------------------------------------------- NBONDS: found 61713 intra-atom interactions NBONDS: found 61706 intra-atom interactions NBONDS: found 61751 intra-atom interactions NBONDS: found 61716 intra-atom interactions NBONDS: found 61660 intra-atom interactions NBONDS: found 61627 intra-atom interactions NBONDS: found 61627 intra-atom interactions NBONDS: found 61626 intra-atom interactions --------------- step= 21250 at 10.62500 ps -------------------------------- | E(kin)+E(total)=865.567 E(kin)=582.937 temperature=288.870 | | Etotal =282.630 grad(E)=65.842 E(BOND)=217.127 E(ANGL)=366.659 | | E(DIHE)=0.000 E(IMPR)=79.744 E(VDW )=-291.185 E(ELEC)=-147.144 | | E(CDIH)=2.553 E(NOE )=41.556 E(PLAN)=13.319 | ------------------------------------------------------------------------------- NBONDS: found 61618 intra-atom interactions NBONDS: found 61634 intra-atom interactions NBONDS: found 61638 intra-atom interactions NBONDS: found 61687 intra-atom interactions NBONDS: found 61732 intra-atom interactions NBONDS: found 61778 intra-atom interactions NBONDS: found 61876 intra-atom interactions NBONDS: found 61903 intra-atom interactions --------------- step= 21500 at 10.75000 ps -------------------------------- | E(kin)+E(total)=901.439 E(kin)=593.406 temperature=294.058 | | Etotal =308.033 grad(E)=68.436 E(BOND)=216.556 E(ANGL)=367.561 | | E(DIHE)=0.000 E(IMPR)=95.813 E(VDW )=-290.781 E(ELEC)=-141.230 | | E(CDIH)=1.065 E(NOE )=43.999 E(PLAN)=15.050 | ------------------------------------------------------------------------------- NBONDS: found 61973 intra-atom interactions NBONDS: found 61980 intra-atom interactions NBONDS: found 62001 intra-atom interactions NBONDS: found 62016 intra-atom interactions NBONDS: found 62059 intra-atom interactions NBONDS: found 62076 intra-atom interactions NBONDS: found 62094 intra-atom interactions NBONDS: found 62078 intra-atom interactions NBONDS: found 62159 intra-atom interactions NBONDS: found 62229 intra-atom interactions --------------- step= 21750 at 10.87500 ps -------------------------------- | E(kin)+E(total)=883.070 E(kin)=582.735 temperature=288.770 | | Etotal =300.335 grad(E)=68.408 E(BOND)=218.908 E(ANGL)=356.889 | | E(DIHE)=0.000 E(IMPR)=92.376 E(VDW )=-293.174 E(ELEC)=-134.247 | | E(CDIH)=0.615 E(NOE )=44.460 E(PLAN)=14.509 | ------------------------------------------------------------------------------- NBONDS: found 62328 intra-atom interactions NBONDS: found 62398 intra-atom interactions NBONDS: found 62495 intra-atom interactions NBONDS: found 62494 intra-atom interactions NBONDS: found 62474 intra-atom interactions NBONDS: found 62508 intra-atom interactions NBONDS: found 62517 intra-atom interactions NBONDS: found 62455 intra-atom interactions --------------- step= 22000 at 11.00000 ps -------------------------------- | E(kin)+E(total)=862.950 E(kin)=627.701 temperature=311.052 | | Etotal =235.249 grad(E)=61.547 E(BOND)=198.789 E(ANGL)=326.542 | | E(DIHE)=0.000 E(IMPR)=84.164 E(VDW )=-288.042 E(ELEC)=-140.914 | | E(CDIH)=1.836 E(NOE )=39.542 E(PLAN)=13.334 | ------------------------------------------------------------------------------- %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.49 A apart NBONDS: found 62445 intra-atom interactions NBONDS: found 62470 intra-atom interactions NBONDS: found 62491 intra-atom interactions NBONDS: found 62581 intra-atom interactions NBONDS: found 62608 intra-atom interactions NBONDS: found 62534 intra-atom interactions NBONDS: found 62541 intra-atom interactions NBONDS: found 62520 intra-atom interactions --------------- step= 22250 at 11.12500 ps -------------------------------- | E(kin)+E(total)=896.962 E(kin)=624.271 temperature=309.352 | | Etotal =272.692 grad(E)=64.768 E(BOND)=221.725 E(ANGL)=330.575 | | E(DIHE)=0.000 E(IMPR)=87.628 E(VDW )=-279.875 E(ELEC)=-144.245 | | E(CDIH)=0.864 E(NOE )=38.263 E(PLAN)=17.756 | ------------------------------------------------------------------------------- NBONDS: found 62497 intra-atom interactions NBONDS: found 62472 intra-atom interactions NBONDS: found 62393 intra-atom interactions NBONDS: found 62407 intra-atom interactions NBONDS: found 62388 intra-atom interactions NBONDS: found 62383 intra-atom interactions NBONDS: found 62419 intra-atom interactions NBONDS: found 62386 intra-atom interactions --------------- step= 22500 at 11.25000 ps -------------------------------- | E(kin)+E(total)=876.772 E(kin)=616.673 temperature=305.587 | | Etotal =260.099 grad(E)=65.192 E(BOND)=217.773 E(ANGL)=334.910 | | E(DIHE)=0.000 E(IMPR)=76.805 E(VDW )=-285.860 E(ELEC)=-142.280 | | E(CDIH)=2.034 E(NOE )=43.047 E(PLAN)=13.671 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=884.163 E(kin)=605.549 temperature=300.075 | | Etotal =278.614 grad(E)=66.456 E(BOND)=217.975 E(ANGL)=345.474 | | E(DIHE)=0.000 E(IMPR)=88.181 E(VDW )=-286.738 E(ELEC)=-139.819 | | E(CDIH)=1.426 E(NOE )=37.108 E(PLAN)=15.007 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.848 E(kin)=13.063 temperature=6.473 | | Etotal =16.001 grad(E)=1.406 E(BOND)=10.218 E(ANGL)=11.850 | | E(DIHE)=0.000 E(IMPR)=6.836 E(VDW )=4.308 E(ELEC)=4.080 | | E(CDIH)=1.031 E(NOE )=4.905 E(PLAN)=1.775 | ------------------------------------------------------------------------------- --------------- averages for last 22500 steps ----------------------------- | E(kin)+E(total)=880.958 E(kin)=605.255 temperature=299.929 | | Etotal =275.704 grad(E)=66.353 E(BOND)=210.752 E(ANGL)=340.326 | | E(DIHE)=0.000 E(IMPR)=89.471 E(VDW )=-284.169 E(ELEC)=-138.028 | | E(CDIH)=1.572 E(NOE )=40.011 E(PLAN)=15.770 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 22500 steps ----------------------- | E(kin)+E(total)=17.174 E(kin)=14.200 temperature=7.036 | | Etotal =18.625 grad(E)=1.564 E(BOND)=12.463 E(ANGL)=12.967 | | E(DIHE)=0.000 E(IMPR)=6.832 E(VDW )=5.261 E(ELEC)=8.450 | | E(CDIH)=1.205 E(NOE )=6.024 E(PLAN)=2.016 | ------------------------------------------------------------------------------- NBONDS: found 62389 intra-atom interactions NBONDS: found 62405 intra-atom interactions NBONDS: found 62379 intra-atom interactions NBONDS: found 62320 intra-atom interactions NBONDS: found 62293 intra-atom interactions NBONDS: found 62217 intra-atom interactions NBONDS: found 62189 intra-atom interactions NBONDS: found 62104 intra-atom interactions --------------- step= 22750 at 11.37500 ps -------------------------------- | E(kin)+E(total)=888.671 E(kin)=623.905 temperature=309.171 | | Etotal =264.766 grad(E)=65.133 E(BOND)=197.620 E(ANGL)=356.860 | | E(DIHE)=0.000 E(IMPR)=95.982 E(VDW )=-295.391 E(ELEC)=-134.368 | | E(CDIH)=0.072 E(NOE )=26.434 E(PLAN)=17.557 | ------------------------------------------------------------------------------- NBONDS: found 62070 intra-atom interactions NBONDS: found 62074 intra-atom interactions NBONDS: found 62052 intra-atom interactions NBONDS: found 61992 intra-atom interactions NBONDS: found 61989 intra-atom interactions NBONDS: found 61985 intra-atom interactions NBONDS: found 61995 intra-atom interactions NBONDS: found 61991 intra-atom interactions NBONDS: found 61959 intra-atom interactions --------------- step= 23000 at 11.50000 ps -------------------------------- | E(kin)+E(total)=885.671 E(kin)=594.136 temperature=294.420 | | Etotal =291.534 grad(E)=67.294 E(BOND)=214.158 E(ANGL)=355.139 | | E(DIHE)=0.000 E(IMPR)=92.440 E(VDW )=-288.669 E(ELEC)=-136.433 | | E(CDIH)=0.253 E(NOE )=39.259 E(PLAN)=15.385 | ------------------------------------------------------------------------------- NBONDS: found 61890 intra-atom interactions NBONDS: found 61891 intra-atom interactions NBONDS: found 61876 intra-atom interactions NBONDS: found 61846 intra-atom interactions NBONDS: found 61732 intra-atom interactions NBONDS: found 61684 intra-atom interactions NBONDS: found 61662 intra-atom interactions NBONDS: found 61605 intra-atom interactions --------------- step= 23250 at 11.62500 ps -------------------------------- | E(kin)+E(total)=868.345 E(kin)=592.719 temperature=293.717 | | Etotal =275.627 grad(E)=66.861 E(BOND)=215.615 E(ANGL)=351.207 | | E(DIHE)=0.000 E(IMPR)=89.754 E(VDW )=-287.738 E(ELEC)=-144.048 | | E(CDIH)=1.359 E(NOE )=35.140 E(PLAN)=14.339 | ------------------------------------------------------------------------------- NBONDS: found 61546 intra-atom interactions NBONDS: found 61515 intra-atom interactions NBONDS: found 61453 intra-atom interactions NBONDS: found 61421 intra-atom interactions NBONDS: found 61421 intra-atom interactions NBONDS: found 61379 intra-atom interactions %atoms "A -8 -CYT -O5' " and "A -8 -CYT -H6 " only 1.49 A apart NBONDS: found 61318 intra-atom interactions %atoms "A -8 -CYT -O5' " and "A -8 -CYT -H6 " only 1.48 A apart NBONDS: found 61310 intra-atom interactions %atoms "A -8 -CYT -O5' " and "A -8 -CYT -H6 " only 1.50 A apart NBONDS: found 61266 intra-atom interactions --------------- step= 23500 at 11.75000 ps -------------------------------- | E(kin)+E(total)=875.880 E(kin)=617.690 temperature=306.091 | | Etotal =258.190 grad(E)=65.031 E(BOND)=218.217 E(ANGL)=332.629 | | E(DIHE)=0.000 E(IMPR)=77.554 E(VDW )=-286.047 E(ELEC)=-140.746 | | E(CDIH)=1.012 E(NOE )=40.984 E(PLAN)=14.586 | ------------------------------------------------------------------------------- NBONDS: found 61253 intra-atom interactions NBONDS: found 61236 intra-atom interactions NBONDS: found 61312 intra-atom interactions NBONDS: found 61227 intra-atom interactions NBONDS: found 61228 intra-atom interactions NBONDS: found 61213 intra-atom interactions --------------- step= 23750 at 11.87500 ps -------------------------------- | E(kin)+E(total)=895.329 E(kin)=626.821 temperature=310.616 | | Etotal =268.508 grad(E)=65.930 E(BOND)=212.522 E(ANGL)=349.024 | | E(DIHE)=0.000 E(IMPR)=94.312 E(VDW )=-287.087 E(ELEC)=-145.512 | | E(CDIH)=1.332 E(NOE )=26.823 E(PLAN)=17.094 | ------------------------------------------------------------------------------- NBONDS: found 61157 intra-atom interactions NBONDS: found 61109 intra-atom interactions NBONDS: found 61034 intra-atom interactions NBONDS: found 61079 intra-atom interactions NBONDS: found 61121 intra-atom interactions NBONDS: found 61196 intra-atom interactions NBONDS: found 61220 intra-atom interactions --------------- step= 24000 at 12.00000 ps -------------------------------- | E(kin)+E(total)=905.408 E(kin)=620.640 temperature=307.553 | | Etotal =284.768 grad(E)=67.051 E(BOND)=217.559 E(ANGL)=354.165 | | E(DIHE)=0.000 E(IMPR)=84.736 E(VDW )=-283.813 E(ELEC)=-149.605 | | E(CDIH)=0.688 E(NOE )=47.027 E(PLAN)=14.010 | ------------------------------------------------------------------------------- NBONDS: found 61264 intra-atom interactions NBONDS: found 61244 intra-atom interactions NBONDS: found 61229 intra-atom interactions NBONDS: found 61302 intra-atom interactions NBONDS: found 61354 intra-atom interactions NBONDS: found 61499 intra-atom interactions --------------- step= 24250 at 12.12500 ps -------------------------------- | E(kin)+E(total)=878.596 E(kin)=618.337 temperature=306.412 | | Etotal =260.259 grad(E)=66.285 E(BOND)=209.161 E(ANGL)=343.880 | | E(DIHE)=0.000 E(IMPR)=78.896 E(VDW )=-275.904 E(ELEC)=-152.342 | | E(CDIH)=4.368 E(NOE )=37.737 E(PLAN)=14.463 | ------------------------------------------------------------------------------- NBONDS: found 61540 intra-atom interactions NBONDS: found 61575 intra-atom interactions NBONDS: found 61589 intra-atom interactions NBONDS: found 61537 intra-atom interactions NBONDS: found 61535 intra-atom interactions NBONDS: found 61560 intra-atom interactions --------------- step= 24500 at 12.25000 ps -------------------------------- | E(kin)+E(total)=881.773 E(kin)=621.837 temperature=308.147 | | Etotal =259.936 grad(E)=67.686 E(BOND)=221.512 E(ANGL)=337.019 | | E(DIHE)=0.000 E(IMPR)=78.533 E(VDW )=-289.922 E(ELEC)=-137.425 | | E(CDIH)=1.061 E(NOE )=35.611 E(PLAN)=13.548 | ------------------------------------------------------------------------------- NBONDS: found 61618 intra-atom interactions NBONDS: found 61677 intra-atom interactions NBONDS: found 61612 intra-atom interactions NBONDS: found 61547 intra-atom interactions NBONDS: found 61558 intra-atom interactions NBONDS: found 61532 intra-atom interactions NBONDS: found 61519 intra-atom interactions --------------- step= 24750 at 12.37500 ps -------------------------------- | E(kin)+E(total)=888.016 E(kin)=601.971 temperature=298.302 | | Etotal =286.045 grad(E)=67.930 E(BOND)=226.524 E(ANGL)=349.550 | | E(DIHE)=0.000 E(IMPR)=85.145 E(VDW )=-288.062 E(ELEC)=-145.087 | | E(CDIH)=0.122 E(NOE )=42.787 E(PLAN)=15.066 | ------------------------------------------------------------------------------- NBONDS: found 61527 intra-atom interactions NBONDS: found 61438 intra-atom interactions NBONDS: found 61487 intra-atom interactions NBONDS: found 61512 intra-atom interactions NBONDS: found 61394 intra-atom interactions NBONDS: found 61320 intra-atom interactions --------------- step= 25000 at 12.50000 ps -------------------------------- | E(kin)+E(total)=885.651 E(kin)=577.816 temperature=286.332 | | Etotal =307.835 grad(E)=69.543 E(BOND)=226.014 E(ANGL)=353.646 | | E(DIHE)=0.000 E(IMPR)=90.073 E(VDW )=-280.242 E(ELEC)=-141.285 | | E(CDIH)=1.701 E(NOE )=44.496 E(PLAN)=13.433 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=883.875 E(kin)=605.417 temperature=300.009 | | Etotal =278.459 grad(E)=66.820 E(BOND)=217.307 E(ANGL)=350.525 | | E(DIHE)=0.000 E(IMPR)=84.078 E(VDW )=-286.289 E(ELEC)=-142.163 | | E(CDIH)=1.638 E(NOE )=37.998 E(PLAN)=15.366 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.732 E(kin)=12.304 temperature=6.097 | | Etotal =15.249 grad(E)=1.399 E(BOND)=9.629 E(ANGL)=11.210 | | E(DIHE)=0.000 E(IMPR)=5.506 E(VDW )=4.329 E(ELEC)=5.585 | | E(CDIH)=1.195 E(NOE )=5.703 E(PLAN)=1.687 | ------------------------------------------------------------------------------- --------------- averages for last 25000 steps ----------------------------- | E(kin)+E(total)=881.250 E(kin)=605.271 temperature=299.937 | | Etotal =275.979 grad(E)=66.400 E(BOND)=211.407 E(ANGL)=341.346 | | E(DIHE)=0.000 E(IMPR)=88.931 E(VDW )=-284.381 E(ELEC)=-138.442 | | E(CDIH)=1.578 E(NOE )=39.810 E(PLAN)=15.730 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 25000 steps ----------------------- | E(kin)+E(total)=16.604 E(kin)=14.022 temperature=6.948 | | Etotal =18.335 grad(E)=1.554 E(BOND)=12.366 E(ANGL)=13.163 | | E(DIHE)=0.000 E(IMPR)=6.904 E(VDW )=5.215 E(ELEC)=8.302 | | E(CDIH)=1.205 E(NOE )=6.023 E(PLAN)=1.990 | ------------------------------------------------------------------------------- NBONDS: found 61326 intra-atom interactions NBONDS: found 61417 intra-atom interactions NBONDS: found 61447 intra-atom interactions NBONDS: found 61506 intra-atom interactions NBONDS: found 61462 intra-atom interactions NBONDS: found 61498 intra-atom interactions --------------- step= 25250 at 12.62500 ps -------------------------------- | E(kin)+E(total)=886.971 E(kin)=591.908 temperature=293.316 | | Etotal =295.063 grad(E)=67.997 E(BOND)=217.957 E(ANGL)=351.017 | | E(DIHE)=0.000 E(IMPR)=95.345 E(VDW )=-289.416 E(ELEC)=-139.394 | | E(CDIH)=3.485 E(NOE )=40.530 E(PLAN)=15.538 | ------------------------------------------------------------------------------- NBONDS: found 61502 intra-atom interactions NBONDS: found 61463 intra-atom interactions NBONDS: found 61518 intra-atom interactions NBONDS: found 61493 intra-atom interactions NBONDS: found 61591 intra-atom interactions NBONDS: found 61637 intra-atom interactions NBONDS: found 61718 intra-atom interactions NBONDS: found 61629 intra-atom interactions --------------- step= 25500 at 12.75000 ps -------------------------------- | E(kin)+E(total)=891.959 E(kin)=612.659 temperature=303.598 | | Etotal =279.299 grad(E)=66.412 E(BOND)=214.006 E(ANGL)=343.896 | | E(DIHE)=0.000 E(IMPR)=87.264 E(VDW )=-284.881 E(ELEC)=-139.693 | | E(CDIH)=1.076 E(NOE )=41.732 E(PLAN)=15.899 | ------------------------------------------------------------------------------- NBONDS: found 61584 intra-atom interactions NBONDS: found 61568 intra-atom interactions NBONDS: found 61551 intra-atom interactions NBONDS: found 61461 intra-atom interactions NBONDS: found 61461 intra-atom interactions NBONDS: found 61419 intra-atom interactions NBONDS: found 61332 intra-atom interactions NBONDS: found 61309 intra-atom interactions --------------- step= 25750 at 12.87500 ps -------------------------------- | E(kin)+E(total)=873.686 E(kin)=586.207 temperature=290.490 | | Etotal =287.479 grad(E)=67.576 E(BOND)=221.323 E(ANGL)=343.253 | | E(DIHE)=0.000 E(IMPR)=97.157 E(VDW )=-284.530 E(ELEC)=-139.412 | | E(CDIH)=1.684 E(NOE )=35.355 E(PLAN)=12.648 | ------------------------------------------------------------------------------- NBONDS: found 61333 intra-atom interactions NBONDS: found 61336 intra-atom interactions NBONDS: found 61293 intra-atom interactions NBONDS: found 61295 intra-atom interactions NBONDS: found 61342 intra-atom interactions NBONDS: found 61404 intra-atom interactions NBONDS: found 61453 intra-atom interactions NBONDS: found 61515 intra-atom interactions --------------- step= 26000 at 13.00000 ps -------------------------------- | E(kin)+E(total)=885.560 E(kin)=636.671 temperature=315.497 | | Etotal =248.890 grad(E)=67.025 E(BOND)=196.334 E(ANGL)=344.560 | | E(DIHE)=0.000 E(IMPR)=90.886 E(VDW )=-294.095 E(ELEC)=-148.256 | | E(CDIH)=1.191 E(NOE )=41.156 E(PLAN)=17.114 | ------------------------------------------------------------------------------- NBONDS: found 61546 intra-atom interactions NBONDS: found 61598 intra-atom interactions NBONDS: found 61524 intra-atom interactions NBONDS: found 61526 intra-atom interactions NBONDS: found 61494 intra-atom interactions NBONDS: found 61523 intra-atom interactions --------------- step= 26250 at 13.12500 ps -------------------------------- | E(kin)+E(total)=881.740 E(kin)=599.070 temperature=296.864 | | Etotal =282.670 grad(E)=66.716 E(BOND)=208.747 E(ANGL)=349.572 | | E(DIHE)=0.000 E(IMPR)=95.402 E(VDW )=-284.385 E(ELEC)=-148.404 | | E(CDIH)=0.231 E(NOE )=43.122 E(PLAN)=18.386 | ------------------------------------------------------------------------------- NBONDS: found 61558 intra-atom interactions NBONDS: found 61667 intra-atom interactions NBONDS: found 61806 intra-atom interactions NBONDS: found 61772 intra-atom interactions NBONDS: found 61801 intra-atom interactions --------------- step= 26500 at 13.25000 ps -------------------------------- | E(kin)+E(total)=890.125 E(kin)=582.899 temperature=288.851 | | Etotal =307.226 grad(E)=68.289 E(BOND)=219.762 E(ANGL)=361.008 | | E(DIHE)=0.000 E(IMPR)=93.230 E(VDW )=-279.359 E(ELEC)=-146.857 | | E(CDIH)=2.394 E(NOE )=39.715 E(PLAN)=17.334 | ------------------------------------------------------------------------------- NBONDS: found 61876 intra-atom interactions NBONDS: found 61880 intra-atom interactions NBONDS: found 61946 intra-atom interactions NBONDS: found 61982 intra-atom interactions NBONDS: found 61968 intra-atom interactions --------------- step= 26750 at 13.37500 ps -------------------------------- | E(kin)+E(total)=887.960 E(kin)=604.382 temperature=299.496 | | Etotal =283.579 grad(E)=68.641 E(BOND)=221.666 E(ANGL)=350.154 | | E(DIHE)=0.000 E(IMPR)=95.395 E(VDW )=-287.203 E(ELEC)=-142.161 | | E(CDIH)=0.106 E(NOE )=33.030 E(PLAN)=12.590 | ------------------------------------------------------------------------------- NBONDS: found 61998 intra-atom interactions NBONDS: found 61987 intra-atom interactions NBONDS: found 61966 intra-atom interactions NBONDS: found 61968 intra-atom interactions NBONDS: found 61857 intra-atom interactions NBONDS: found 61852 intra-atom interactions NBONDS: found 61799 intra-atom interactions --------------- step= 27000 at 13.50000 ps -------------------------------- | E(kin)+E(total)=875.791 E(kin)=620.138 temperature=307.304 | | Etotal =255.653 grad(E)=66.427 E(BOND)=222.939 E(ANGL)=335.458 | | E(DIHE)=0.000 E(IMPR)=94.236 E(VDW )=-290.196 E(ELEC)=-146.429 | | E(CDIH)=1.514 E(NOE )=24.902 E(PLAN)=13.230 | ------------------------------------------------------------------------------- NBONDS: found 61747 intra-atom interactions NBONDS: found 61741 intra-atom interactions NBONDS: found 61753 intra-atom interactions NBONDS: found 61781 intra-atom interactions NBONDS: found 61824 intra-atom interactions NBONDS: found 61863 intra-atom interactions NBONDS: found 61871 intra-atom interactions --------------- step= 27250 at 13.62500 ps -------------------------------- | E(kin)+E(total)=874.003 E(kin)=601.252 temperature=297.946 | | Etotal =272.751 grad(E)=67.163 E(BOND)=208.086 E(ANGL)=357.439 | | E(DIHE)=0.000 E(IMPR)=83.765 E(VDW )=-284.083 E(ELEC)=-149.381 | | E(CDIH)=1.333 E(NOE )=39.598 E(PLAN)=15.994 | ------------------------------------------------------------------------------- NBONDS: found 61821 intra-atom interactions NBONDS: found 61829 intra-atom interactions NBONDS: found 61886 intra-atom interactions NBONDS: found 61873 intra-atom interactions NBONDS: found 61916 intra-atom interactions NBONDS: found 61911 intra-atom interactions NBONDS: found 61812 intra-atom interactions NBONDS: found 61762 intra-atom interactions --------------- step= 27500 at 13.75000 ps -------------------------------- | E(kin)+E(total)=883.237 E(kin)=605.063 temperature=299.834 | | Etotal =278.173 grad(E)=67.807 E(BOND)=221.299 E(ANGL)=352.052 | | E(DIHE)=0.000 E(IMPR)=88.820 E(VDW )=-290.742 E(ELEC)=-142.345 | | E(CDIH)=2.724 E(NOE )=32.474 E(PLAN)=13.892 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=885.493 E(kin)=605.512 temperature=300.057 | | Etotal =279.981 grad(E)=67.253 E(BOND)=215.217 E(ANGL)=352.718 | | E(DIHE)=0.000 E(IMPR)=87.042 E(VDW )=-286.770 E(ELEC)=-143.344 | | E(CDIH)=1.600 E(NOE )=38.038 E(PLAN)=15.478 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.767 E(kin)=13.013 temperature=6.448 | | Etotal =16.413 grad(E)=1.439 E(BOND)=9.847 E(ANGL)=11.647 | | E(DIHE)=0.000 E(IMPR)=6.139 E(VDW )=3.761 E(ELEC)=5.270 | | E(CDIH)=1.154 E(NOE )=5.910 E(PLAN)=1.651 | ------------------------------------------------------------------------------- --------------- averages for last 27500 steps ----------------------------- | E(kin)+E(total)=881.636 E(kin)=605.293 temperature=299.948 | | Etotal =276.343 grad(E)=66.477 E(BOND)=211.753 E(ANGL)=342.380 | | E(DIHE)=0.000 E(IMPR)=88.760 E(VDW )=-284.598 E(ELEC)=-138.887 | | E(CDIH)=1.580 E(NOE )=39.649 E(PLAN)=15.707 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 27500 steps ----------------------- | E(kin)+E(total)=16.206 E(kin)=13.933 temperature=6.904 | | Etotal =18.205 grad(E)=1.563 E(BOND)=12.208 E(ANGL)=13.436 | | E(DIHE)=0.000 E(IMPR)=6.859 E(VDW )=5.146 E(ELEC)=8.196 | | E(CDIH)=1.200 E(NOE )=6.035 E(PLAN)=1.963 | ------------------------------------------------------------------------------- NBONDS: found 61801 intra-atom interactions NBONDS: found 61820 intra-atom interactions NBONDS: found 61801 intra-atom interactions NBONDS: found 61755 intra-atom interactions NBONDS: found 61728 intra-atom interactions NBONDS: found 61725 intra-atom interactions NBONDS: found 61727 intra-atom interactions NBONDS: found 61637 intra-atom interactions --------------- step= 27750 at 13.87500 ps -------------------------------- | E(kin)+E(total)=886.090 E(kin)=595.376 temperature=295.034 | | Etotal =290.714 grad(E)=69.238 E(BOND)=228.912 E(ANGL)=361.927 | | E(DIHE)=0.000 E(IMPR)=79.832 E(VDW )=-285.211 E(ELEC)=-142.651 | | E(CDIH)=0.530 E(NOE )=32.946 E(PLAN)=14.430 | ------------------------------------------------------------------------------- NBONDS: found 61589 intra-atom interactions NBONDS: found 61584 intra-atom interactions NBONDS: found 61576 intra-atom interactions NBONDS: found 61487 intra-atom interactions NBONDS: found 61554 intra-atom interactions NBONDS: found 61475 intra-atom interactions NBONDS: found 61425 intra-atom interactions NBONDS: found 61381 intra-atom interactions --------------- step= 28000 at 14.00000 ps -------------------------------- | E(kin)+E(total)=884.135 E(kin)=604.812 temperature=299.710 | | Etotal =279.323 grad(E)=68.092 E(BOND)=213.436 E(ANGL)=350.983 | | E(DIHE)=0.000 E(IMPR)=93.556 E(VDW )=-282.162 E(ELEC)=-147.955 | | E(CDIH)=3.319 E(NOE )=32.478 E(PLAN)=15.667 | ------------------------------------------------------------------------------- NBONDS: found 61324 intra-atom interactions NBONDS: found 61301 intra-atom interactions NBONDS: found 61225 intra-atom interactions NBONDS: found 61103 intra-atom interactions NBONDS: found 61039 intra-atom interactions NBONDS: found 60996 intra-atom interactions NBONDS: found 60977 intra-atom interactions NBONDS: found 61036 intra-atom interactions --------------- step= 28250 at 14.12500 ps -------------------------------- | E(kin)+E(total)=893.666 E(kin)=614.479 temperature=304.500 | | Etotal =279.187 grad(E)=68.388 E(BOND)=209.335 E(ANGL)=364.763 | | E(DIHE)=0.000 E(IMPR)=78.177 E(VDW )=-277.805 E(ELEC)=-149.980 | | E(CDIH)=2.544 E(NOE )=37.513 E(PLAN)=14.641 | ------------------------------------------------------------------------------- NBONDS: found 61067 intra-atom interactions NBONDS: found 61083 intra-atom interactions NBONDS: found 61114 intra-atom interactions NBONDS: found 61162 intra-atom interactions NBONDS: found 61110 intra-atom interactions NBONDS: found 61127 intra-atom interactions NBONDS: found 61206 intra-atom interactions NBONDS: found 61273 intra-atom interactions --------------- step= 28500 at 14.25000 ps -------------------------------- | E(kin)+E(total)=887.499 E(kin)=584.688 temperature=289.737 | | Etotal =302.811 grad(E)=70.568 E(BOND)=225.224 E(ANGL)=354.522 | | E(DIHE)=0.000 E(IMPR)=100.425 E(VDW )=-280.715 E(ELEC)=-151.068 | | E(CDIH)=4.008 E(NOE )=32.018 E(PLAN)=18.396 | ------------------------------------------------------------------------------- NBONDS: found 61308 intra-atom interactions NBONDS: found 61336 intra-atom interactions NBONDS: found 61278 intra-atom interactions NBONDS: found 61220 intra-atom interactions NBONDS: found 61198 intra-atom interactions --------------- step= 28750 at 14.37500 ps -------------------------------- | E(kin)+E(total)=884.598 E(kin)=575.974 temperature=285.419 | | Etotal =308.624 grad(E)=68.875 E(BOND)=229.905 E(ANGL)=366.385 | | E(DIHE)=0.000 E(IMPR)=84.735 E(VDW )=-284.750 E(ELEC)=-142.113 | | E(CDIH)=3.071 E(NOE )=33.819 E(PLAN)=17.573 | ------------------------------------------------------------------------------- NBONDS: found 61243 intra-atom interactions NBONDS: found 61199 intra-atom interactions NBONDS: found 61239 intra-atom interactions NBONDS: found 61320 intra-atom interactions NBONDS: found 61365 intra-atom interactions NBONDS: found 61407 intra-atom interactions NBONDS: found 61466 intra-atom interactions --------------- step= 29000 at 14.50000 ps -------------------------------- | E(kin)+E(total)=884.165 E(kin)=614.370 temperature=304.446 | | Etotal =269.795 grad(E)=67.699 E(BOND)=213.225 E(ANGL)=345.918 | | E(DIHE)=0.000 E(IMPR)=85.308 E(VDW )=-285.111 E(ELEC)=-141.326 | | E(CDIH)=0.707 E(NOE )=38.085 E(PLAN)=12.989 | ------------------------------------------------------------------------------- NBONDS: found 61484 intra-atom interactions NBONDS: found 61518 intra-atom interactions NBONDS: found 61576 intra-atom interactions NBONDS: found 61577 intra-atom interactions NBONDS: found 61474 intra-atom interactions NBONDS: found 61442 intra-atom interactions --------------- step= 29250 at 14.62500 ps -------------------------------- | E(kin)+E(total)=882.757 E(kin)=604.795 temperature=299.701 | | Etotal =277.963 grad(E)=66.785 E(BOND)=219.781 E(ANGL)=354.304 | | E(DIHE)=0.000 E(IMPR)=91.294 E(VDW )=-287.509 E(ELEC)=-147.301 | | E(CDIH)=1.441 E(NOE )=30.010 E(PLAN)=15.944 | ------------------------------------------------------------------------------- NBONDS: found 61384 intra-atom interactions NBONDS: found 61312 intra-atom interactions NBONDS: found 61180 intra-atom interactions NBONDS: found 61235 intra-atom interactions NBONDS: found 61314 intra-atom interactions NBONDS: found 61459 intra-atom interactions --------------- step= 29500 at 14.75000 ps -------------------------------- | E(kin)+E(total)=890.937 E(kin)=613.584 temperature=304.056 | | Etotal =277.353 grad(E)=67.275 E(BOND)=210.119 E(ANGL)=351.578 | | E(DIHE)=0.000 E(IMPR)=86.640 E(VDW )=-284.347 E(ELEC)=-147.444 | | E(CDIH)=1.005 E(NOE )=40.286 E(PLAN)=19.516 | ------------------------------------------------------------------------------- NBONDS: found 61644 intra-atom interactions NBONDS: found 61704 intra-atom interactions NBONDS: found 61742 intra-atom interactions NBONDS: found 61815 intra-atom interactions NBONDS: found 61811 intra-atom interactions NBONDS: found 61812 intra-atom interactions NBONDS: found 61883 intra-atom interactions --------------- step= 29750 at 14.87500 ps -------------------------------- | E(kin)+E(total)=893.195 E(kin)=634.588 temperature=314.465 | | Etotal =258.607 grad(E)=66.948 E(BOND)=194.633 E(ANGL)=337.974 | | E(DIHE)=0.000 E(IMPR)=94.452 E(VDW )=-287.942 E(ELEC)=-138.247 | | E(CDIH)=0.377 E(NOE )=41.222 E(PLAN)=16.136 | ------------------------------------------------------------------------------- NBONDS: found 61909 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.45 A apart NBONDS: found 61939 intra-atom interactions NBONDS: found 61951 intra-atom interactions NBONDS: found 61965 intra-atom interactions NBONDS: found 62061 intra-atom interactions NBONDS: found 62086 intra-atom interactions NBONDS: found 62068 intra-atom interactions NBONDS: found 62143 intra-atom interactions --------------- step= 30000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=889.823 E(kin)=600.620 temperature=297.633 | | Etotal =289.202 grad(E)=68.695 E(BOND)=224.156 E(ANGL)=352.323 | | E(DIHE)=0.000 E(IMPR)=85.699 E(VDW )=-284.269 E(ELEC)=-142.773 | | E(CDIH)=4.322 E(NOE )=36.381 E(PLAN)=13.364 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=885.311 E(kin)=605.461 temperature=300.031 | | Etotal =279.850 grad(E)=67.894 E(BOND)=216.234 E(ANGL)=352.662 | | E(DIHE)=0.000 E(IMPR)=88.781 E(VDW )=-285.720 E(ELEC)=-144.813 | | E(CDIH)=1.524 E(NOE )=35.848 E(PLAN)=15.334 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.554 E(kin)=13.122 temperature=6.502 | | Etotal =15.151 grad(E)=1.336 E(BOND)=10.265 E(ANGL)=11.424 | | E(DIHE)=0.000 E(IMPR)=6.464 E(VDW )=4.374 E(ELEC)=3.887 | | E(CDIH)=1.082 E(NOE )=4.577 E(PLAN)=1.973 | ------------------------------------------------------------------------------- --------------- averages for last 30000 steps ----------------------------- | E(kin)+E(total)=881.942 E(kin)=605.307 temperature=299.955 | | Etotal =276.635 grad(E)=66.595 E(BOND)=212.127 E(ANGL)=343.237 | | E(DIHE)=0.000 E(IMPR)=88.761 E(VDW )=-284.692 E(ELEC)=-139.381 | | E(CDIH)=1.576 E(NOE )=39.332 E(PLAN)=15.676 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 30000 steps ----------------------- | E(kin)+E(total)=15.745 E(kin)=13.867 temperature=6.872 | | Etotal =17.996 grad(E)=1.595 E(BOND)=12.122 E(ANGL)=13.581 | | E(DIHE)=0.000 E(IMPR)=6.827 E(VDW )=5.095 E(ELEC)=8.094 | | E(CDIH)=1.191 E(NOE )=6.019 E(PLAN)=1.966 | ------------------------------------------------------------------------------- NBONDS: found 62200 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.44 A apart NBONDS: found 62193 intra-atom interactions NBONDS: found 62191 intra-atom interactions NBONDS: found 62224 intra-atom interactions NBONDS: found 62259 intra-atom interactions NBONDS: found 62276 intra-atom interactions NBONDS: found 62329 intra-atom interactions NBONDS: found 62317 intra-atom interactions NBONDS: found 62330 intra-atom interactions --------------- step= 30250 at 15.12500 ps -------------------------------- | E(kin)+E(total)=882.474 E(kin)=612.048 temperature=303.295 | | Etotal =270.426 grad(E)=67.044 E(BOND)=225.590 E(ANGL)=347.207 | | E(DIHE)=0.000 E(IMPR)=86.685 E(VDW )=-290.122 E(ELEC)=-142.743 | | E(CDIH)=1.259 E(NOE )=32.270 E(PLAN)=10.281 | ------------------------------------------------------------------------------- NBONDS: found 62351 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.47 A apart NBONDS: found 62269 intra-atom interactions NBONDS: found 62267 intra-atom interactions NBONDS: found 62186 intra-atom interactions NBONDS: found 62177 intra-atom interactions NBONDS: found 62106 intra-atom interactions NBONDS: found 62028 intra-atom interactions --------------- step= 30500 at 15.25000 ps -------------------------------- | E(kin)+E(total)=862.251 E(kin)=581.899 temperature=288.355 | | Etotal =280.352 grad(E)=69.484 E(BOND)=228.327 E(ANGL)=349.449 | | E(DIHE)=0.000 E(IMPR)=80.582 E(VDW )=-292.051 E(ELEC)=-139.302 | | E(CDIH)=2.512 E(NOE )=36.338 E(PLAN)=14.498 | ------------------------------------------------------------------------------- NBONDS: found 61749 intra-atom interactions NBONDS: found 61660 intra-atom interactions NBONDS: found 61610 intra-atom interactions NBONDS: found 61587 intra-atom interactions NBONDS: found 61638 intra-atom interactions NBONDS: found 61632 intra-atom interactions NBONDS: found 61648 intra-atom interactions NBONDS: found 61707 intra-atom interactions NBONDS: found 61687 intra-atom interactions --------------- step= 30750 at 15.37500 ps -------------------------------- | E(kin)+E(total)=892.743 E(kin)=599.768 temperature=297.210 | | Etotal =292.975 grad(E)=68.064 E(BOND)=210.759 E(ANGL)=355.960 | | E(DIHE)=0.000 E(IMPR)=87.494 E(VDW )=-286.722 E(ELEC)=-140.835 | | E(CDIH)=0.010 E(NOE )=47.425 E(PLAN)=18.884 | ------------------------------------------------------------------------------- NBONDS: found 61766 intra-atom interactions NBONDS: found 61776 intra-atom interactions NBONDS: found 61773 intra-atom interactions NBONDS: found 61812 intra-atom interactions NBONDS: found 61763 intra-atom interactions NBONDS: found 61862 intra-atom interactions NBONDS: found 61867 intra-atom interactions NBONDS: found 61881 intra-atom interactions --------------- step= 31000 at 15.50000 ps -------------------------------- | E(kin)+E(total)=898.724 E(kin)=621.481 temperature=307.970 | | Etotal =277.243 grad(E)=67.474 E(BOND)=212.171 E(ANGL)=356.211 | | E(DIHE)=0.000 E(IMPR)=82.946 E(VDW )=-280.344 E(ELEC)=-141.295 | | E(CDIH)=0.135 E(NOE )=31.492 E(PLAN)=15.927 | ------------------------------------------------------------------------------- NBONDS: found 61980 intra-atom interactions NBONDS: found 61993 intra-atom interactions NBONDS: found 62024 intra-atom interactions NBONDS: found 62037 intra-atom interactions NBONDS: found 62013 intra-atom interactions NBONDS: found 62022 intra-atom interactions NBONDS: found 62056 intra-atom interactions NBONDS: found 62080 intra-atom interactions --------------- step= 31250 at 15.62500 ps -------------------------------- | E(kin)+E(total)=884.752 E(kin)=601.465 temperature=298.051 | | Etotal =283.287 grad(E)=66.960 E(BOND)=217.902 E(ANGL)=356.831 | | E(DIHE)=0.000 E(IMPR)=87.290 E(VDW )=-289.645 E(ELEC)=-135.687 | | E(CDIH)=0.642 E(NOE )=28.716 E(PLAN)=17.239 | ------------------------------------------------------------------------------- NBONDS: found 62111 intra-atom interactions NBONDS: found 62124 intra-atom interactions NBONDS: found 62093 intra-atom interactions NBONDS: found 62050 intra-atom interactions NBONDS: found 62118 intra-atom interactions NBONDS: found 62153 intra-atom interactions NBONDS: found 62176 intra-atom interactions --------------- step= 31500 at 15.75000 ps -------------------------------- | E(kin)+E(total)=887.989 E(kin)=600.439 temperature=297.543 | | Etotal =287.550 grad(E)=67.675 E(BOND)=225.423 E(ANGL)=342.289 | | E(DIHE)=0.000 E(IMPR)=90.997 E(VDW )=-287.955 E(ELEC)=-134.208 | | E(CDIH)=0.399 E(NOE )=38.451 E(PLAN)=12.154 | ------------------------------------------------------------------------------- NBONDS: found 62242 intra-atom interactions NBONDS: found 62225 intra-atom interactions NBONDS: found 62219 intra-atom interactions NBONDS: found 62214 intra-atom interactions NBONDS: found 62212 intra-atom interactions NBONDS: found 62202 intra-atom interactions NBONDS: found 62234 intra-atom interactions NBONDS: found 62224 intra-atom interactions --------------- step= 31750 at 15.87500 ps -------------------------------- | E(kin)+E(total)=872.944 E(kin)=632.898 temperature=313.627 | | Etotal =240.046 grad(E)=64.249 E(BOND)=208.368 E(ANGL)=315.465 | | E(DIHE)=0.000 E(IMPR)=88.977 E(VDW )=-288.865 E(ELEC)=-139.513 | | E(CDIH)=2.768 E(NOE )=36.591 E(PLAN)=16.256 | ------------------------------------------------------------------------------- NBONDS: found 62262 intra-atom interactions NBONDS: found 62230 intra-atom interactions NBONDS: found 62194 intra-atom interactions NBONDS: found 62142 intra-atom interactions NBONDS: found 62131 intra-atom interactions NBONDS: found 62154 intra-atom interactions NBONDS: found 62197 intra-atom interactions --------------- step= 32000 at 16.00000 ps -------------------------------- | E(kin)+E(total)=894.743 E(kin)=592.263 temperature=293.491 | | Etotal =302.480 grad(E)=67.771 E(BOND)=226.465 E(ANGL)=358.905 | | E(DIHE)=0.000 E(IMPR)=86.937 E(VDW )=-277.316 E(ELEC)=-140.993 | | E(CDIH)=3.098 E(NOE )=27.254 E(PLAN)=18.128 | ------------------------------------------------------------------------------- NBONDS: found 62240 intra-atom interactions NBONDS: found 62259 intra-atom interactions NBONDS: found 62251 intra-atom interactions NBONDS: found 62231 intra-atom interactions NBONDS: found 62206 intra-atom interactions NBONDS: found 62274 intra-atom interactions --------------- step= 32250 at 16.12500 ps -------------------------------- | E(kin)+E(total)=890.802 E(kin)=601.998 temperature=298.315 | | Etotal =288.805 grad(E)=69.256 E(BOND)=225.264 E(ANGL)=353.772 | | E(DIHE)=0.000 E(IMPR)=85.895 E(VDW )=-283.984 E(ELEC)=-143.547 | | E(CDIH)=1.185 E(NOE )=31.764 E(PLAN)=18.457 | ------------------------------------------------------------------------------- NBONDS: found 62249 intra-atom interactions NBONDS: found 62212 intra-atom interactions NBONDS: found 62241 intra-atom interactions NBONDS: found 62262 intra-atom interactions NBONDS: found 62281 intra-atom interactions NBONDS: found 62215 intra-atom interactions NBONDS: found 62202 intra-atom interactions NBONDS: found 62158 intra-atom interactions --------------- step= 32500 at 16.25000 ps -------------------------------- | E(kin)+E(total)=885.142 E(kin)=593.933 temperature=294.319 | | Etotal =291.209 grad(E)=69.968 E(BOND)=235.310 E(ANGL)=343.780 | | E(DIHE)=0.000 E(IMPR)=89.881 E(VDW )=-285.564 E(ELEC)=-140.118 | | E(CDIH)=4.483 E(NOE )=29.220 E(PLAN)=14.218 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=887.402 E(kin)=605.512 temperature=300.056 | | Etotal =281.891 grad(E)=67.437 E(BOND)=221.952 E(ANGL)=348.940 | | E(DIHE)=0.000 E(IMPR)=86.602 E(VDW )=-287.037 E(ELEC)=-140.211 | | E(CDIH)=1.573 E(NOE )=35.251 E(PLAN)=14.820 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=7.993 E(kin)=12.759 temperature=6.322 | | Etotal =14.634 grad(E)=1.341 E(BOND)=9.820 E(ANGL)=11.654 | | E(DIHE)=0.000 E(IMPR)=6.090 E(VDW )=3.726 E(ELEC)=3.060 | | E(CDIH)=1.120 E(NOE )=4.741 E(PLAN)=1.957 | ------------------------------------------------------------------------------- --------------- averages for last 32500 steps ----------------------------- | E(kin)+E(total)=882.362 E(kin)=605.323 temperature=299.963 | | Etotal =277.039 grad(E)=66.660 E(BOND)=212.883 E(ANGL)=343.676 | | E(DIHE)=0.000 E(IMPR)=88.595 E(VDW )=-284.872 E(ELEC)=-139.445 | | E(CDIH)=1.575 E(NOE )=39.018 E(PLAN)=15.610 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 32500 steps ----------------------- | E(kin)+E(total)=15.358 E(kin)=13.785 temperature=6.831 | | Etotal =17.815 grad(E)=1.592 E(BOND)=12.244 E(ANGL)=13.528 | | E(DIHE)=0.000 E(IMPR)=6.798 E(VDW )=5.042 E(ELEC)=7.826 | | E(CDIH)=1.185 E(NOE )=6.029 E(PLAN)=1.979 | ------------------------------------------------------------------------------- NBONDS: found 62034 intra-atom interactions NBONDS: found 61889 intra-atom interactions NBONDS: found 61834 intra-atom interactions NBONDS: found 61891 intra-atom interactions NBONDS: found 61871 intra-atom interactions NBONDS: found 61867 intra-atom interactions NBONDS: found 61806 intra-atom interactions --------------- step= 32750 at 16.37500 ps -------------------------------- | E(kin)+E(total)=883.835 E(kin)=625.119 temperature=309.772 | | Etotal =258.716 grad(E)=66.142 E(BOND)=224.164 E(ANGL)=338.000 | | E(DIHE)=0.000 E(IMPR)=82.098 E(VDW )=-287.721 E(ELEC)=-140.867 | | E(CDIH)=2.051 E(NOE )=25.684 E(PLAN)=15.306 | ------------------------------------------------------------------------------- NBONDS: found 61776 intra-atom interactions NBONDS: found 61801 intra-atom interactions NBONDS: found 61811 intra-atom interactions NBONDS: found 61947 intra-atom interactions NBONDS: found 61998 intra-atom interactions NBONDS: found 62044 intra-atom interactions --------------- step= 33000 at 16.50000 ps -------------------------------- | E(kin)+E(total)=877.121 E(kin)=613.973 temperature=304.249 | | Etotal =263.148 grad(E)=68.329 E(BOND)=215.007 E(ANGL)=348.954 | | E(DIHE)=0.000 E(IMPR)=85.695 E(VDW )=-291.032 E(ELEC)=-147.285 | | E(CDIH)=1.110 E(NOE )=33.156 E(PLAN)=17.543 | ------------------------------------------------------------------------------- NBONDS: found 62149 intra-atom interactions NBONDS: found 62101 intra-atom interactions NBONDS: found 62154 intra-atom interactions NBONDS: found 62119 intra-atom interactions NBONDS: found 62128 intra-atom interactions NBONDS: found 62143 intra-atom interactions NBONDS: found 62054 intra-atom interactions NBONDS: found 61979 intra-atom interactions --------------- step= 33250 at 16.62500 ps -------------------------------- | E(kin)+E(total)=893.670 E(kin)=604.064 temperature=299.339 | | Etotal =289.606 grad(E)=65.344 E(BOND)=204.579 E(ANGL)=365.716 | | E(DIHE)=0.000 E(IMPR)=92.572 E(VDW )=-284.353 E(ELEC)=-149.501 | | E(CDIH)=1.385 E(NOE )=41.440 E(PLAN)=17.768 | ------------------------------------------------------------------------------- NBONDS: found 61930 intra-atom interactions NBONDS: found 61898 intra-atom interactions NBONDS: found 61801 intra-atom interactions NBONDS: found 61722 intra-atom interactions NBONDS: found 61654 intra-atom interactions NBONDS: found 61599 intra-atom interactions NBONDS: found 61562 intra-atom interactions --------------- step= 33500 at 16.75000 ps -------------------------------- | E(kin)+E(total)=878.242 E(kin)=623.737 temperature=309.088 | | Etotal =254.505 grad(E)=66.067 E(BOND)=200.915 E(ANGL)=359.663 | | E(DIHE)=0.000 E(IMPR)=87.656 E(VDW )=-293.835 E(ELEC)=-147.462 | | E(CDIH)=1.720 E(NOE )=29.862 E(PLAN)=15.987 | ------------------------------------------------------------------------------- NBONDS: found 61538 intra-atom interactions NBONDS: found 61588 intra-atom interactions NBONDS: found 61619 intra-atom interactions NBONDS: found 61627 intra-atom interactions NBONDS: found 61588 intra-atom interactions NBONDS: found 61597 intra-atom interactions NBONDS: found 61581 intra-atom interactions NBONDS: found 61550 intra-atom interactions NBONDS: found 61551 intra-atom interactions --------------- step= 33750 at 16.87500 ps -------------------------------- | E(kin)+E(total)=897.307 E(kin)=613.640 temperature=304.084 | | Etotal =283.667 grad(E)=69.402 E(BOND)=210.042 E(ANGL)=362.304 | | E(DIHE)=0.000 E(IMPR)=86.544 E(VDW )=-284.959 E(ELEC)=-140.358 | | E(CDIH)=0.351 E(NOE )=36.627 E(PLAN)=13.116 | ------------------------------------------------------------------------------- NBONDS: found 61526 intra-atom interactions NBONDS: found 61483 intra-atom interactions NBONDS: found 61484 intra-atom interactions NBONDS: found 61469 intra-atom interactions NBONDS: found 61425 intra-atom interactions NBONDS: found 61452 intra-atom interactions NBONDS: found 61424 intra-atom interactions --------------- step= 34000 at 17.00000 ps -------------------------------- | E(kin)+E(total)=893.278 E(kin)=613.018 temperature=303.776 | | Etotal =280.260 grad(E)=68.405 E(BOND)=200.900 E(ANGL)=370.814 | | E(DIHE)=0.000 E(IMPR)=87.860 E(VDW )=-289.238 E(ELEC)=-139.562 | | E(CDIH)=2.235 E(NOE )=31.361 E(PLAN)=15.891 | ------------------------------------------------------------------------------- NBONDS: found 61423 intra-atom interactions NBONDS: found 61411 intra-atom interactions NBONDS: found 61435 intra-atom interactions NBONDS: found 61455 intra-atom interactions NBONDS: found 61461 intra-atom interactions NBONDS: found 61495 intra-atom interactions NBONDS: found 61510 intra-atom interactions NBONDS: found 61529 intra-atom interactions NBONDS: found 61511 intra-atom interactions --------------- step= 34250 at 17.12500 ps -------------------------------- | E(kin)+E(total)=895.093 E(kin)=593.740 temperature=294.223 | | Etotal =301.354 grad(E)=69.489 E(BOND)=230.493 E(ANGL)=357.059 | | E(DIHE)=0.000 E(IMPR)=88.450 E(VDW )=-287.560 E(ELEC)=-145.334 | | E(CDIH)=0.111 E(NOE )=36.521 E(PLAN)=21.614 | ------------------------------------------------------------------------------- NBONDS: found 61500 intra-atom interactions NBONDS: found 61503 intra-atom interactions NBONDS: found 61544 intra-atom interactions NBONDS: found 61531 intra-atom interactions NBONDS: found 61518 intra-atom interactions NBONDS: found 61480 intra-atom interactions NBONDS: found 61434 intra-atom interactions NBONDS: found 61355 intra-atom interactions NBONDS: found 61334 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.49 A apart NBONDS: found 61301 intra-atom interactions --------------- step= 34500 at 17.25000 ps -------------------------------- | E(kin)+E(total)=902.111 E(kin)=620.001 temperature=307.237 | | Etotal =282.110 grad(E)=67.832 E(BOND)=211.147 E(ANGL)=358.190 | | E(DIHE)=0.000 E(IMPR)=86.816 E(VDW )=-288.657 E(ELEC)=-144.886 | | E(CDIH)=1.762 E(NOE )=38.691 E(PLAN)=19.046 | ------------------------------------------------------------------------------- NBONDS: found 61263 intra-atom interactions NBONDS: found 61252 intra-atom interactions NBONDS: found 61236 intra-atom interactions NBONDS: found 61254 intra-atom interactions NBONDS: found 61236 intra-atom interactions NBONDS: found 61252 intra-atom interactions NBONDS: found 61234 intra-atom interactions NBONDS: found 61239 intra-atom interactions NBONDS: found 61282 intra-atom interactions NBONDS: found 61352 intra-atom interactions --------------- step= 34750 at 17.37500 ps -------------------------------- | E(kin)+E(total)=893.625 E(kin)=613.394 temperature=303.963 | | Etotal =280.230 grad(E)=67.224 E(BOND)=217.641 E(ANGL)=353.195 | | E(DIHE)=0.000 E(IMPR)=82.093 E(VDW )=-284.935 E(ELEC)=-139.646 | | E(CDIH)=1.969 E(NOE )=36.982 E(PLAN)=12.931 | ------------------------------------------------------------------------------- NBONDS: found 61395 intra-atom interactions NBONDS: found 61428 intra-atom interactions NBONDS: found 61443 intra-atom interactions NBONDS: found 61426 intra-atom interactions NBONDS: found 61509 intra-atom interactions NBONDS: found 61563 intra-atom interactions NBONDS: found 61610 intra-atom interactions --------------- step= 35000 at 17.50000 ps -------------------------------- | E(kin)+E(total)=886.843 E(kin)=593.637 temperature=294.172 | | Etotal =293.206 grad(E)=69.617 E(BOND)=217.710 E(ANGL)=362.264 | | E(DIHE)=0.000 E(IMPR)=84.007 E(VDW )=-292.882 E(ELEC)=-135.111 | | E(CDIH)=2.663 E(NOE )=40.818 E(PLAN)=13.736 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=886.435 E(kin)=605.481 temperature=300.041 | | Etotal =280.954 grad(E)=67.712 E(BOND)=215.450 E(ANGL)=355.908 | | E(DIHE)=0.000 E(IMPR)=88.555 E(VDW )=-288.117 E(ELEC)=-142.956 | | E(CDIH)=1.501 E(NOE )=35.242 E(PLAN)=15.372 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=7.628 E(kin)=12.391 temperature=6.140 | | Etotal =14.157 grad(E)=1.387 E(BOND)=10.104 E(ANGL)=11.804 | | E(DIHE)=0.000 E(IMPR)=6.686 E(VDW )=3.493 E(ELEC)=4.266 | | E(CDIH)=1.134 E(NOE )=4.913 E(PLAN)=2.073 | ------------------------------------------------------------------------------- --------------- averages for last 35000 steps ----------------------------- | E(kin)+E(total)=882.653 E(kin)=605.334 temperature=299.968 | | Etotal =277.319 grad(E)=66.735 E(BOND)=213.066 E(ANGL)=344.549 | | E(DIHE)=0.000 E(IMPR)=88.592 E(VDW )=-285.104 E(ELEC)=-139.696 | | E(CDIH)=1.570 E(NOE )=38.748 E(PLAN)=15.593 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 35000 steps ----------------------- | E(kin)+E(total)=14.975 E(kin)=13.690 temperature=6.784 | | Etotal =17.608 grad(E)=1.602 E(BOND)=12.121 E(ANGL)=13.777 | | E(DIHE)=0.000 E(IMPR)=6.790 E(VDW )=5.018 E(ELEC)=7.680 | | E(CDIH)=1.182 E(NOE )=6.035 E(PLAN)=1.986 | ------------------------------------------------------------------------------- NBONDS: found 61702 intra-atom interactions NBONDS: found 61753 intra-atom interactions NBONDS: found 61810 intra-atom interactions NBONDS: found 61834 intra-atom interactions NBONDS: found 61874 intra-atom interactions NBONDS: found 61864 intra-atom interactions NBONDS: found 61858 intra-atom interactions NBONDS: found 61857 intra-atom interactions NBONDS: found 61779 intra-atom interactions --------------- step= 35250 at 17.62500 ps -------------------------------- | E(kin)+E(total)=877.193 E(kin)=597.449 temperature=296.061 | | Etotal =279.744 grad(E)=64.926 E(BOND)=203.353 E(ANGL)=354.361 | | E(DIHE)=0.000 E(IMPR)=97.364 E(VDW )=-288.996 E(ELEC)=-137.500 | | E(CDIH)=1.240 E(NOE )=36.262 E(PLAN)=13.660 | ------------------------------------------------------------------------------- NBONDS: found 61682 intra-atom interactions NBONDS: found 61636 intra-atom interactions NBONDS: found 61573 intra-atom interactions NBONDS: found 61537 intra-atom interactions NBONDS: found 61506 intra-atom interactions NBONDS: found 61473 intra-atom interactions NBONDS: found 61411 intra-atom interactions NBONDS: found 61367 intra-atom interactions NBONDS: found 61329 intra-atom interactions --------------- step= 35500 at 17.75000 ps -------------------------------- | E(kin)+E(total)=896.398 E(kin)=614.401 temperature=304.462 | | Etotal =281.997 grad(E)=68.184 E(BOND)=213.576 E(ANGL)=345.936 | | E(DIHE)=0.000 E(IMPR)=86.031 E(VDW )=-280.249 E(ELEC)=-139.957 | | E(CDIH)=3.872 E(NOE )=37.993 E(PLAN)=14.794 | ------------------------------------------------------------------------------- NBONDS: found 61354 intra-atom interactions NBONDS: found 61199 intra-atom interactions NBONDS: found 61207 intra-atom interactions NBONDS: found 61214 intra-atom interactions NBONDS: found 61230 intra-atom interactions NBONDS: found 61235 intra-atom interactions NBONDS: found 61225 intra-atom interactions --------------- step= 35750 at 17.87500 ps -------------------------------- | E(kin)+E(total)=889.123 E(kin)=618.210 temperature=306.349 | | Etotal =270.913 grad(E)=66.132 E(BOND)=223.791 E(ANGL)=336.267 | | E(DIHE)=0.000 E(IMPR)=85.163 E(VDW )=-291.178 E(ELEC)=-139.678 | | E(CDIH)=0.031 E(NOE )=43.838 E(PLAN)=12.679 | ------------------------------------------------------------------------------- NBONDS: found 61149 intra-atom interactions NBONDS: found 61191 intra-atom interactions NBONDS: found 61211 intra-atom interactions NBONDS: found 61217 intra-atom interactions NBONDS: found 61314 intra-atom interactions NBONDS: found 61325 intra-atom interactions NBONDS: found 61304 intra-atom interactions NBONDS: found 61276 intra-atom interactions --------------- step= 36000 at 18.00000 ps -------------------------------- | E(kin)+E(total)=904.360 E(kin)=587.500 temperature=291.131 | | Etotal =316.860 grad(E)=69.495 E(BOND)=224.128 E(ANGL)=382.519 | | E(DIHE)=0.000 E(IMPR)=92.912 E(VDW )=-282.953 E(ELEC)=-148.799 | | E(CDIH)=0.513 E(NOE )=31.933 E(PLAN)=16.607 | ------------------------------------------------------------------------------- NBONDS: found 61263 intra-atom interactions NBONDS: found 61231 intra-atom interactions NBONDS: found 61188 intra-atom interactions NBONDS: found 61175 intra-atom interactions NBONDS: found 61199 intra-atom interactions NBONDS: found 61215 intra-atom interactions NBONDS: found 61244 intra-atom interactions --------------- step= 36250 at 18.12500 ps -------------------------------- | E(kin)+E(total)=887.903 E(kin)=612.157 temperature=303.349 | | Etotal =275.746 grad(E)=68.272 E(BOND)=230.250 E(ANGL)=335.059 | | E(DIHE)=0.000 E(IMPR)=91.289 E(VDW )=-282.846 E(ELEC)=-144.867 | | E(CDIH)=0.275 E(NOE )=29.533 E(PLAN)=17.052 | ------------------------------------------------------------------------------- NBONDS: found 61249 intra-atom interactions NBONDS: found 61271 intra-atom interactions NBONDS: found 61267 intra-atom interactions NBONDS: found 61288 intra-atom interactions NBONDS: found 61278 intra-atom interactions NBONDS: found 61249 intra-atom interactions NBONDS: found 61177 intra-atom interactions NBONDS: found 61117 intra-atom interactions NBONDS: found 61113 intra-atom interactions --------------- step= 36500 at 18.25000 ps -------------------------------- | E(kin)+E(total)=889.763 E(kin)=589.649 temperature=292.196 | | Etotal =300.114 grad(E)=69.162 E(BOND)=240.955 E(ANGL)=345.839 | | E(DIHE)=0.000 E(IMPR)=83.980 E(VDW )=-279.478 E(ELEC)=-143.651 | | E(CDIH)=1.055 E(NOE )=32.598 E(PLAN)=18.815 | ------------------------------------------------------------------------------- NBONDS: found 61129 intra-atom interactions NBONDS: found 61153 intra-atom interactions NBONDS: found 61207 intra-atom interactions NBONDS: found 61259 intra-atom interactions NBONDS: found 61267 intra-atom interactions NBONDS: found 61336 intra-atom interactions NBONDS: found 61416 intra-atom interactions NBONDS: found 61538 intra-atom interactions --------------- step= 36750 at 18.37500 ps -------------------------------- | E(kin)+E(total)=874.267 E(kin)=619.545 temperature=307.010 | | Etotal =254.722 grad(E)=68.601 E(BOND)=223.548 E(ANGL)=329.339 | | E(DIHE)=0.000 E(IMPR)=86.217 E(VDW )=-288.021 E(ELEC)=-141.716 | | E(CDIH)=1.121 E(NOE )=29.635 E(PLAN)=14.600 | ------------------------------------------------------------------------------- NBONDS: found 61613 intra-atom interactions NBONDS: found 61697 intra-atom interactions NBONDS: found 61716 intra-atom interactions NBONDS: found 61781 intra-atom interactions NBONDS: found 61791 intra-atom interactions NBONDS: found 61857 intra-atom interactions NBONDS: found 61905 intra-atom interactions --------------- step= 37000 at 18.50000 ps -------------------------------- | E(kin)+E(total)=871.512 E(kin)=574.318 temperature=284.599 | | Etotal =297.194 grad(E)=70.777 E(BOND)=220.229 E(ANGL)=361.994 | | E(DIHE)=0.000 E(IMPR)=94.260 E(VDW )=-283.115 E(ELEC)=-146.216 | | E(CDIH)=0.906 E(NOE )=34.361 E(PLAN)=14.774 | ------------------------------------------------------------------------------- NBONDS: found 61906 intra-atom interactions NBONDS: found 61911 intra-atom interactions NBONDS: found 61891 intra-atom interactions NBONDS: found 61894 intra-atom interactions NBONDS: found 61901 intra-atom interactions NBONDS: found 61893 intra-atom interactions NBONDS: found 61904 intra-atom interactions NBONDS: found 61891 intra-atom interactions NBONDS: found 61908 intra-atom interactions --------------- step= 37250 at 18.62500 ps -------------------------------- | E(kin)+E(total)=886.501 E(kin)=626.271 temperature=310.343 | | Etotal =260.231 grad(E)=68.041 E(BOND)=214.452 E(ANGL)=352.592 | | E(DIHE)=0.000 E(IMPR)=74.142 E(VDW )=-279.531 E(ELEC)=-147.200 | | E(CDIH)=2.439 E(NOE )=29.102 E(PLAN)=14.235 | ------------------------------------------------------------------------------- %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.46 A apart NBONDS: found 61933 intra-atom interactions NBONDS: found 61946 intra-atom interactions NBONDS: found 61931 intra-atom interactions NBONDS: found 61863 intra-atom interactions NBONDS: found 61844 intra-atom interactions NBONDS: found 61807 intra-atom interactions --------------- step= 37500 at 18.75000 ps -------------------------------- | E(kin)+E(total)=890.968 E(kin)=604.916 temperature=299.761 | | Etotal =286.053 grad(E)=69.432 E(BOND)=222.273 E(ANGL)=345.940 | | E(DIHE)=0.000 E(IMPR)=87.962 E(VDW )=-290.560 E(ELEC)=-135.083 | | E(CDIH)=0.790 E(NOE )=39.318 E(PLAN)=15.413 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=886.675 E(kin)=605.470 temperature=300.036 | | Etotal =281.205 grad(E)=68.198 E(BOND)=220.679 E(ANGL)=348.019 | | E(DIHE)=0.000 E(IMPR)=87.964 E(VDW )=-285.484 E(ELEC)=-142.293 | | E(CDIH)=1.532 E(NOE )=36.074 E(PLAN)=14.714 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.082 E(kin)=12.731 temperature=6.309 | | Etotal =14.604 grad(E)=1.447 E(BOND)=9.351 E(ANGL)=12.263 | | E(DIHE)=0.000 E(IMPR)=5.883 E(VDW )=4.597 E(ELEC)=4.438 | | E(CDIH)=1.134 E(NOE )=5.350 E(PLAN)=1.834 | ------------------------------------------------------------------------------- --------------- averages for last 37500 steps ----------------------------- | E(kin)+E(total)=882.921 E(kin)=605.343 temperature=299.973 | | Etotal =277.578 grad(E)=66.833 E(BOND)=213.574 E(ANGL)=344.781 | | E(DIHE)=0.000 E(IMPR)=88.551 E(VDW )=-285.129 E(ELEC)=-139.869 | | E(CDIH)=1.567 E(NOE )=38.570 E(PLAN)=15.534 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 37500 steps ----------------------- | E(kin)+E(total)=14.652 E(kin)=13.629 temperature=6.754 | | Etotal =17.451 grad(E)=1.633 E(BOND)=12.107 E(ANGL)=13.709 | | E(DIHE)=0.000 E(IMPR)=6.735 E(VDW )=4.992 E(ELEC)=7.536 | | E(CDIH)=1.179 E(NOE )=6.029 E(PLAN)=1.989 | ------------------------------------------------------------------------------- NBONDS: found 61867 intra-atom interactions NBONDS: found 61934 intra-atom interactions NBONDS: found 62039 intra-atom interactions NBONDS: found 62102 intra-atom interactions NBONDS: found 62193 intra-atom interactions NBONDS: found 62148 intra-atom interactions --------------- step= 37750 at 18.87500 ps -------------------------------- | E(kin)+E(total)=888.286 E(kin)=615.230 temperature=304.872 | | Etotal =273.056 grad(E)=68.003 E(BOND)=225.866 E(ANGL)=328.191 | | E(DIHE)=0.000 E(IMPR)=88.580 E(VDW )=-283.484 E(ELEC)=-141.756 | | E(CDIH)=1.368 E(NOE )=39.544 E(PLAN)=14.748 | ------------------------------------------------------------------------------- NBONDS: found 62078 intra-atom interactions NBONDS: found 62045 intra-atom interactions NBONDS: found 62003 intra-atom interactions NBONDS: found 61894 intra-atom interactions NBONDS: found 61850 intra-atom interactions --------------- step= 38000 at 19.00000 ps -------------------------------- | E(kin)+E(total)=888.715 E(kin)=596.364 temperature=295.523 | | Etotal =292.350 grad(E)=68.192 E(BOND)=215.759 E(ANGL)=358.255 | | E(DIHE)=0.000 E(IMPR)=90.117 E(VDW )=-287.040 E(ELEC)=-138.058 | | E(CDIH)=1.231 E(NOE )=36.408 E(PLAN)=15.677 | ------------------------------------------------------------------------------- NBONDS: found 61930 intra-atom interactions NBONDS: found 62008 intra-atom interactions NBONDS: found 62153 intra-atom interactions NBONDS: found 62154 intra-atom interactions NBONDS: found 62187 intra-atom interactions --------------- step= 38250 at 19.12500 ps -------------------------------- | E(kin)+E(total)=890.290 E(kin)=620.950 temperature=307.707 | | Etotal =269.340 grad(E)=69.023 E(BOND)=220.862 E(ANGL)=348.597 | | E(DIHE)=0.000 E(IMPR)=83.138 E(VDW )=-288.667 E(ELEC)=-144.589 | | E(CDIH)=4.016 E(NOE )=34.146 E(PLAN)=11.838 | ------------------------------------------------------------------------------- NBONDS: found 62137 intra-atom interactions NBONDS: found 62128 intra-atom interactions NBONDS: found 62068 intra-atom interactions NBONDS: found 61961 intra-atom interactions NBONDS: found 61877 intra-atom interactions NBONDS: found 61886 intra-atom interactions --------------- step= 38500 at 19.25000 ps -------------------------------- | E(kin)+E(total)=874.720 E(kin)=586.728 temperature=290.748 | | Etotal =287.993 grad(E)=68.929 E(BOND)=222.969 E(ANGL)=358.986 | | E(DIHE)=0.000 E(IMPR)=87.186 E(VDW )=-290.288 E(ELEC)=-148.097 | | E(CDIH)=0.469 E(NOE )=41.293 E(PLAN)=15.474 | ------------------------------------------------------------------------------- NBONDS: found 61836 intra-atom interactions NBONDS: found 61834 intra-atom interactions NBONDS: found 61877 intra-atom interactions NBONDS: found 61921 intra-atom interactions NBONDS: found 61832 intra-atom interactions NBONDS: found 61887 intra-atom interactions NBONDS: found 61938 intra-atom interactions NBONDS: found 61965 intra-atom interactions --------------- step= 38750 at 19.37500 ps -------------------------------- | E(kin)+E(total)=884.805 E(kin)=617.922 temperature=306.206 | | Etotal =266.883 grad(E)=69.167 E(BOND)=201.212 E(ANGL)=362.566 | | E(DIHE)=0.000 E(IMPR)=84.763 E(VDW )=-285.739 E(ELEC)=-139.436 | | E(CDIH)=0.527 E(NOE )=28.631 E(PLAN)=14.360 | ------------------------------------------------------------------------------- NBONDS: found 61974 intra-atom interactions NBONDS: found 61988 intra-atom interactions NBONDS: found 61969 intra-atom interactions NBONDS: found 61932 intra-atom interactions NBONDS: found 61713 intra-atom interactions --------------- step= 39000 at 19.50000 ps -------------------------------- | E(kin)+E(total)=888.081 E(kin)=609.133 temperature=301.851 | | Etotal =278.948 grad(E)=67.770 E(BOND)=238.803 E(ANGL)=351.698 | | E(DIHE)=0.000 E(IMPR)=76.897 E(VDW )=-289.849 E(ELEC)=-148.218 | | E(CDIH)=0.908 E(NOE )=35.128 E(PLAN)=13.580 | ------------------------------------------------------------------------------- NBONDS: found 61683 intra-atom interactions NBONDS: found 61650 intra-atom interactions NBONDS: found 61636 intra-atom interactions NBONDS: found 61687 intra-atom interactions NBONDS: found 61796 intra-atom interactions NBONDS: found 61897 intra-atom interactions --------------- step= 39250 at 19.62500 ps -------------------------------- | E(kin)+E(total)=892.494 E(kin)=591.150 temperature=292.940 | | Etotal =301.344 grad(E)=69.973 E(BOND)=231.222 E(ANGL)=346.938 | | E(DIHE)=0.000 E(IMPR)=95.081 E(VDW )=-284.739 E(ELEC)=-144.283 | | E(CDIH)=2.059 E(NOE )=37.627 E(PLAN)=17.440 | ------------------------------------------------------------------------------- NBONDS: found 61986 intra-atom interactions NBONDS: found 62083 intra-atom interactions NBONDS: found 62114 intra-atom interactions NBONDS: found 62129 intra-atom interactions NBONDS: found 62156 intra-atom interactions NBONDS: found 62084 intra-atom interactions --------------- step= 39500 at 19.75000 ps -------------------------------- | E(kin)+E(total)=885.828 E(kin)=583.213 temperature=289.007 | | Etotal =302.615 grad(E)=70.673 E(BOND)=228.805 E(ANGL)=353.845 | | E(DIHE)=0.000 E(IMPR)=97.562 E(VDW )=-288.559 E(ELEC)=-138.372 | | E(CDIH)=3.247 E(NOE )=32.556 E(PLAN)=13.529 | ------------------------------------------------------------------------------- NBONDS: found 62040 intra-atom interactions NBONDS: found 62027 intra-atom interactions NBONDS: found 62025 intra-atom interactions NBONDS: found 62047 intra-atom interactions NBONDS: found 62006 intra-atom interactions --------------- step= 39750 at 19.87500 ps -------------------------------- | E(kin)+E(total)=884.737 E(kin)=624.131 temperature=309.283 | | Etotal =260.605 grad(E)=68.811 E(BOND)=219.517 E(ANGL)=330.517 | | E(DIHE)=0.000 E(IMPR)=90.282 E(VDW )=-289.118 E(ELEC)=-141.587 | | E(CDIH)=1.434 E(NOE )=37.186 E(PLAN)=12.375 | ------------------------------------------------------------------------------- NBONDS: found 61938 intra-atom interactions NBONDS: found 61863 intra-atom interactions NBONDS: found 61805 intra-atom interactions NBONDS: found 61827 intra-atom interactions NBONDS: found 61817 intra-atom interactions NBONDS: found 61814 intra-atom interactions --------------- step= 40000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=881.082 E(kin)=597.344 temperature=296.009 | | Etotal =283.738 grad(E)=70.693 E(BOND)=237.547 E(ANGL)=337.508 | | E(DIHE)=0.000 E(IMPR)=85.908 E(VDW )=-290.387 E(ELEC)=-138.385 | | E(CDIH)=0.564 E(NOE )=36.732 E(PLAN)=14.250 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=886.928 E(kin)=605.510 temperature=300.055 | | Etotal =281.418 grad(E)=68.908 E(BOND)=220.306 E(ANGL)=351.317 | | E(DIHE)=0.000 E(IMPR)=87.882 E(VDW )=-287.028 E(ELEC)=-142.063 | | E(CDIH)=1.490 E(NOE )=34.728 E(PLAN)=14.786 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=7.144 E(kin)=12.405 temperature=6.147 | | Etotal =13.862 grad(E)=1.409 E(BOND)=9.706 E(ANGL)=11.209 | | E(DIHE)=0.000 E(IMPR)=6.520 E(VDW )=3.842 E(ELEC)=4.545 | | E(CDIH)=1.149 E(NOE )=4.721 E(PLAN)=1.776 | ------------------------------------------------------------------------------- --------------- averages for last 40000 steps ----------------------------- | E(kin)+E(total)=883.171 E(kin)=605.353 temperature=299.978 | | Etotal =277.818 grad(E)=66.963 E(BOND)=213.994 E(ANGL)=345.189 | | E(DIHE)=0.000 E(IMPR)=88.509 E(VDW )=-285.248 E(ELEC)=-140.006 | | E(CDIH)=1.563 E(NOE )=38.330 E(PLAN)=15.488 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 40000 steps ----------------------- | E(kin)+E(total)=14.331 E(kin)=13.556 temperature=6.717 | | Etotal =17.274 grad(E)=1.696 E(BOND)=12.081 E(ANGL)=13.658 | | E(DIHE)=0.000 E(IMPR)=6.724 E(VDW )=4.949 E(ELEC)=7.403 | | E(CDIH)=1.177 E(NOE )=6.028 E(PLAN)=1.984 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.06175 0.01059 0.02977 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 12:32:33 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 61819 intra-atom interactions NBONDS: found 61799 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-289.577 grad(E)=6.348 E(BOND)=10.030 E(ANGL)=108.794 | | E(DIHE)=0.000 E(IMPR)=12.481 E(VDW )=-297.680 E(ELEC)=-144.961 | | E(CDIH)=0.084 E(NOE )=8.420 E(PLAN)=13.254 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-321.073 grad(E)=3.783 E(BOND)=6.476 E(ANGL)=84.987 | | E(DIHE)=0.000 E(IMPR)=12.340 E(VDW )=-298.938 E(ELEC)=-147.594 | | E(CDIH)=0.135 E(NOE )=9.303 E(PLAN)=12.218 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0001 ----------------------- | Etotal =-327.413 grad(E)=1.379 E(BOND)=5.309 E(ANGL)=82.238 | | E(DIHE)=0.000 E(IMPR)=11.698 E(VDW )=-298.590 E(ELEC)=-149.709 | | E(CDIH)=0.176 E(NOE )=9.864 E(PLAN)=11.603 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-329.762 grad(E)=1.616 E(BOND)=5.670 E(ANGL)=82.008 | | E(DIHE)=0.000 E(IMPR)=11.497 E(VDW )=-298.117 E(ELEC)=-152.010 | | E(CDIH)=0.147 E(NOE )=10.039 E(PLAN)=11.004 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =-331.980 grad(E)=1.357 E(BOND)=5.723 E(ANGL)=81.931 | | E(DIHE)=0.000 E(IMPR)=11.042 E(VDW )=-297.727 E(ELEC)=-154.391 | | E(CDIH)=0.175 E(NOE )=10.690 E(PLAN)=10.576 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-333.435 grad(E)=1.352 E(BOND)=5.659 E(ANGL)=82.370 | | E(DIHE)=0.000 E(IMPR)=11.200 E(VDW )=-297.437 E(ELEC)=-155.933 | | E(CDIH)=0.192 E(NOE )=10.035 E(PLAN)=10.480 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0001 ----------------------- | Etotal =-334.744 grad(E)=1.524 E(BOND)=5.611 E(ANGL)=81.999 | | E(DIHE)=0.000 E(IMPR)=11.347 E(VDW )=-297.200 E(ELEC)=-157.212 | | E(CDIH)=0.252 E(NOE )=9.802 E(PLAN)=10.656 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-335.664 grad(E)=0.910 E(BOND)=5.551 E(ANGL)=81.934 | | E(DIHE)=0.000 E(IMPR)=11.330 E(VDW )=-297.008 E(ELEC)=-158.362 | | E(CDIH)=0.289 E(NOE )=9.795 E(PLAN)=10.806 | ------------------------------------------------------------------------------- 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 $RMS_BOND set to 0.189689E-02 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 0.000000E+00 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.642 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 0.641563 (real) X-PLOR>evaluate ($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 $V_DIHE set to 0.000000E+00 (real) X-PLOR>print threshold=5 impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.325 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 0.325173 (real) X-PLOR>evaluate ($v_impr=$violations) EVALUATE: symbol $V_IMPR set to 0.000000E+00 (real) X-PLOR>print threshold=0.2 noe NOEPRI: RMS diff. = 0.010, #(violat.> 0.2)= 0 of 928 NOEs NOEPRI: RMS diff. class NIL = 0.010, #(viol.> 0.2)= 0 of 928 NOEs X-PLOR>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.102739E-01 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 0 RMS deviation= 0.076 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.764273E-01 (real) X-PLOR>evaluate ($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 5.55146, angle 81.9342, dihedral 0, improper 11.3297, NOE 9.79527, c-dihedral 0.28896, planar 10.8065, VdW -297.008, elec -158.362, total -335.664 RMSD: bond 1.896888E-03, angle 0.641563, dihedral 0, improper 0.325173, NOE 1.027387E-02, c-dihedral 7.642728E-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= 2809.8318 s X-PLOR: entry time at 12:32:04 17-Aug-96 X-PLOR: exit time at 13:19:17 17-Aug-96