X-PLOR: V3.840 user: on: Alpha/OSF at: 17-Aug-96 19:26:50 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=17235.0054931641 SET> end ! Use 'xplor -s' X-PLOR> X-PLOR>set echo=off message=off end ! Normal use REMARKS FILENAME="/sgi/people/dcs/ws/xplor/italy2.4x/rsf.inp" REMARKS DATE:27-Apr-96 13:37:21 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 677(MAXA= 96000) NBOND= 728(MAXB= 96000) NTHETA= 1299(MAXT= 144000) NGRP= 218(MAXGRP= 96000) NPHI= 0(MAXP= 180000) NIMPHI= 461(MAXIMP= 96000) NDON= 68(MAXPAD= 24000) NACC= 105(MAXPAD= 24000) NNB= 63(MAXNB= 18000) NOE: allocating space for 1000 restraints. XREFIN: allocating space for 300 assignments. X-PLOR> X-PLOR>noe ! Parameters for NOE effective energy term. NOE> ceiling=1000 NOE> averaging * cent NOE> potential * square NOE> sqconstant * 1 NOE> sqexponent * 2 NOE> scale * 100 ! Constant NOE scale throughout the protocol. NOE>end X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> ctonnb=9.5 NBDSET> ctofnb=10.5 NBDSET> cutnb=11.5 NBDSET> tolerance=0.5 NBDSET> rdie NBDSET> switch NBDSET> vswitch NBDSET> end PARRDR>end X-PLOR> X-PLOR>restraints dihedral scale=800 end X-PLOR> X-PLOR>coordinates @dgsa.pdb ! END in PDB file ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/dgsa.pdb opened. COOR>REMARK 5 FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dgsa.pdb" COOR>REMARK 5 DATE:17-Aug-96 17:34:07 created by user: COOR>ATOM 1 P GUA A 1 -6.735 10.689 -1.732 1.00 0.00 A COOR>ATOM 2 O1P GUA A 1 -5.494 9.884 -1.597 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 63641 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-180.533 grad(E)=4.176 E(BOND)=10.043 E(ANGL)=92.744 | | E(DIHE)=0.000 E(IMPR)=18.432 E(VDW )=-250.404 E(ELEC)=-95.871 | | E(CDIH)=1.316 E(NOE )=34.027 E(PLAN)=9.180 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-194.196 grad(E)=2.489 E(BOND)=8.452 E(ANGL)=92.614 | | E(DIHE)=0.000 E(IMPR)=16.563 E(VDW )=-260.931 E(ELEC)=-97.721 | | E(CDIH)=1.241 E(NOE )=34.979 E(PLAN)=10.607 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =-201.987 grad(E)=3.171 E(BOND)=7.223 E(ANGL)=88.599 | | E(DIHE)=0.000 E(IMPR)=17.344 E(VDW )=-262.665 E(ELEC)=-99.875 | | E(CDIH)=1.671 E(NOE )=35.126 E(PLAN)=10.590 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-209.864 grad(E)=2.060 E(BOND)=8.377 E(ANGL)=87.518 | | E(DIHE)=0.000 E(IMPR)=18.233 E(VDW )=-267.526 E(ELEC)=-105.158 | | E(CDIH)=1.440 E(NOE )=36.624 E(PLAN)=10.628 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =-216.665 grad(E)=2.332 E(BOND)=8.308 E(ANGL)=90.345 | | E(DIHE)=0.000 E(IMPR)=18.012 E(VDW )=-271.826 E(ELEC)=-111.020 | | E(CDIH)=1.498 E(NOE )=36.858 E(PLAN)=11.159 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-221.515 grad(E)=1.831 E(BOND)=8.453 E(ANGL)=89.822 | | E(DIHE)=0.000 E(IMPR)=17.447 E(VDW )=-272.619 E(ELEC)=-116.427 | | E(CDIH)=1.814 E(NOE )=38.398 E(PLAN)=11.597 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =-224.360 grad(E)=1.713 E(BOND)=8.334 E(ANGL)=89.900 | | E(DIHE)=0.000 E(IMPR)=17.453 E(VDW )=-272.287 E(ELEC)=-119.280 | | E(CDIH)=2.025 E(NOE )=37.804 E(PLAN)=11.692 | ------------------------------------------------------------------------------- NBONDS: found 63957 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-226.692 grad(E)=2.086 E(BOND)=8.538 E(ANGL)=89.512 | | E(DIHE)=0.000 E(IMPR)=17.107 E(VDW )=-271.577 E(ELEC)=-121.418 | | E(CDIH)=1.965 E(NOE )=37.395 E(PLAN)=11.785 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR>! Constant temperature SA X-PLOR> X-PLOR>vector do (fbeta=100) (all) ! Coupling to heat bath. SELRPN: 677 atoms have been selected out of 677 X-PLOR>dynamics verlet DYNAmics> iasvel=maxwell DYNAmics> firsttemperature=$t DYNAmics> tbath=$t DYNAmics> tcoup=true DYNAmics> nstep=$steps DYNAmics> timestep=$timestep DYNAmics> nprint=250 DYNAmics> iprfrq=2500 DYNAmics> trajectory=refine.tra DYNAmics> nsavc=200 ! Save trajectory to file. DYNAmics>end ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/refine.tra opened. DYNAMC: number of degrees of freedom= 2031 ASSVEL: velocities assigned at 300.0000 K, SEED= 0.165289823E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.07166 0.03129 0.03006 velocity [A/ps] : -0.27567 -0.18110 0.07844 ang. mom. [amu A/ps] : 13952.19907 4346.80574 -28123.18577 kin. ener. [Kcal/mol] : 0.92648 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.07166 0.03129 0.03006 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)=368.247 E(kin)=594.939 temperature=294.817 | | Etotal =-226.692 grad(E)=2.086 E(BOND)=8.538 E(ANGL)=89.512 | | E(DIHE)=0.000 E(IMPR)=17.107 E(VDW )=-271.577 E(ELEC)=-121.418 | | E(CDIH)=1.965 E(NOE )=37.395 E(PLAN)=11.785 | ------------------------------------------------------------------------------- NBONDS: found 63995 intra-atom interactions NBONDS: found 63976 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.45 A apart NBONDS: found 63977 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.42 A apart NBONDS: found 64013 intra-atom interactions NBONDS: found 64043 intra-atom interactions NBONDS: found 64021 intra-atom interactions NBONDS: found 64015 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 64004 intra-atom interactions NBONDS: found 63958 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart NBONDS: found 63873 intra-atom interactions WRITEC: CORD sets starting from step 200 are written every 200 steps WRITEC: where 677 atoms are "free" %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 63884 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 63880 intra-atom interactions --------------- step= 250 at 0.12500 ps -------------------------------- | E(kin)+E(total)=978.533 E(kin)=597.192 temperature=295.933 | | Etotal =381.342 grad(E)=67.969 E(BOND)=201.550 E(ANGL)=350.342 | | E(DIHE)=0.000 E(IMPR)=101.675 E(VDW )=-257.509 E(ELEC)=-109.195 | | E(CDIH)=3.436 E(NOE )=76.437 E(PLAN)=14.606 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart NBONDS: found 63882 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.32 A apart NBONDS: found 63890 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.35 A apart NBONDS: found 63919 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.33 A apart NBONDS: found 63952 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.35 A apart NBONDS: found 63986 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 64006 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 64031 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 64044 intra-atom interactions NBONDS: found 64121 intra-atom interactions NBONDS: found 64184 intra-atom interactions --------------- step= 500 at 0.25000 ps -------------------------------- | E(kin)+E(total)=1005.874 E(kin)=591.561 temperature=293.143 | | Etotal =414.312 grad(E)=69.678 E(BOND)=214.715 E(ANGL)=367.146 | | E(DIHE)=0.000 E(IMPR)=107.727 E(VDW )=-257.839 E(ELEC)=-115.516 | | E(CDIH)=1.023 E(NOE )=83.946 E(PLAN)=13.111 | ------------------------------------------------------------------------------- NBONDS: found 64163 intra-atom interactions NBONDS: found 64185 intra-atom interactions NBONDS: found 64230 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.42 A apart NBONDS: found 64215 intra-atom interactions NBONDS: found 64183 intra-atom interactions NBONDS: found 64180 intra-atom interactions NBONDS: found 64183 intra-atom interactions NBONDS: found 64146 intra-atom interactions NBONDS: found 64153 intra-atom interactions NBONDS: found 64145 intra-atom interactions NBONDS: found 64137 intra-atom interactions NBONDS: found 64119 intra-atom interactions --------------- step= 750 at 0.37500 ps -------------------------------- | E(kin)+E(total)=959.041 E(kin)=619.006 temperature=306.744 | | Etotal =340.035 grad(E)=62.701 E(BOND)=197.056 E(ANGL)=328.523 | | E(DIHE)=0.000 E(IMPR)=91.488 E(VDW )=-254.630 E(ELEC)=-121.897 | | E(CDIH)=3.236 E(NOE )=82.433 E(PLAN)=13.827 | ------------------------------------------------------------------------------- NBONDS: found 64086 intra-atom interactions NBONDS: found 64043 intra-atom interactions NBONDS: found 64007 intra-atom interactions NBONDS: found 63954 intra-atom interactions NBONDS: found 63906 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.49 A apart NBONDS: found 63917 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.47 A apart NBONDS: found 63891 intra-atom interactions NBONDS: found 63871 intra-atom interactions NBONDS: found 63864 intra-atom interactions NBONDS: found 63835 intra-atom interactions NBONDS: found 63858 intra-atom interactions NBONDS: found 63839 intra-atom interactions --------------- step= 1000 at 0.50000 ps -------------------------------- | E(kin)+E(total)=961.611 E(kin)=594.763 temperature=294.730 | | Etotal =366.848 grad(E)=67.270 E(BOND)=205.285 E(ANGL)=351.961 | | E(DIHE)=0.000 E(IMPR)=87.530 E(VDW )=-249.679 E(ELEC)=-126.084 | | E(CDIH)=14.225 E(NOE )=67.707 E(PLAN)=15.903 | ------------------------------------------------------------------------------- NBONDS: found 63867 intra-atom interactions NBONDS: found 63838 intra-atom interactions NBONDS: found 63756 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.49 A apart NBONDS: found 63747 intra-atom interactions NBONDS: found 63735 intra-atom interactions NBONDS: found 63751 intra-atom interactions NBONDS: found 63674 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.44 A apart NBONDS: found 63713 intra-atom interactions NBONDS: found 63784 intra-atom interactions --------------- step= 1250 at 0.62500 ps -------------------------------- | E(kin)+E(total)=966.739 E(kin)=633.231 temperature=313.792 | | Etotal =333.508 grad(E)=62.981 E(BOND)=204.838 E(ANGL)=328.263 | | E(DIHE)=0.000 E(IMPR)=84.687 E(VDW )=-247.788 E(ELEC)=-124.431 | | E(CDIH)=6.723 E(NOE )=64.259 E(PLAN)=16.956 | ------------------------------------------------------------------------------- NBONDS: found 63753 intra-atom interactions NBONDS: found 63738 intra-atom interactions NBONDS: found 63791 intra-atom interactions NBONDS: found 63809 intra-atom interactions NBONDS: found 63799 intra-atom interactions NBONDS: found 63793 intra-atom interactions NBONDS: found 63761 intra-atom interactions NBONDS: found 63783 intra-atom interactions NBONDS: found 63748 intra-atom interactions NBONDS: found 63758 intra-atom interactions --------------- step= 1500 at 0.75000 ps -------------------------------- | E(kin)+E(total)=950.180 E(kin)=615.249 temperature=304.882 | | Etotal =334.931 grad(E)=65.315 E(BOND)=204.566 E(ANGL)=322.753 | | E(DIHE)=0.000 E(IMPR)=92.018 E(VDW )=-255.227 E(ELEC)=-133.305 | | E(CDIH)=4.273 E(NOE )=81.852 E(PLAN)=18.000 | ------------------------------------------------------------------------------- NBONDS: found 63831 intra-atom interactions NBONDS: found 63876 intra-atom interactions NBONDS: found 63930 intra-atom interactions NBONDS: found 63931 intra-atom interactions NBONDS: found 63977 intra-atom interactions NBONDS: found 64012 intra-atom interactions NBONDS: found 64022 intra-atom interactions NBONDS: found 64068 intra-atom interactions NBONDS: found 64035 intra-atom interactions NBONDS: found 64035 intra-atom interactions NBONDS: found 64107 intra-atom interactions --------------- step= 1750 at 0.87500 ps -------------------------------- | E(kin)+E(total)=964.429 E(kin)=613.955 temperature=304.241 | | Etotal =350.474 grad(E)=66.477 E(BOND)=198.218 E(ANGL)=345.648 | | E(DIHE)=0.000 E(IMPR)=113.127 E(VDW )=-260.942 E(ELEC)=-123.040 | | E(CDIH)=2.598 E(NOE )=60.560 E(PLAN)=14.305 | ------------------------------------------------------------------------------- NBONDS: found 64187 intra-atom interactions NBONDS: found 64335 intra-atom interactions NBONDS: found 64417 intra-atom interactions NBONDS: found 64438 intra-atom interactions NBONDS: found 64436 intra-atom interactions NBONDS: found 64502 intra-atom interactions NBONDS: found 64481 intra-atom interactions NBONDS: found 64461 intra-atom interactions NBONDS: found 64499 intra-atom interactions NBONDS: found 64479 intra-atom interactions --------------- step= 2000 at 1.00000 ps -------------------------------- | E(kin)+E(total)=992.573 E(kin)=625.942 temperature=310.181 | | Etotal =366.631 grad(E)=67.773 E(BOND)=197.400 E(ANGL)=339.520 | | E(DIHE)=0.000 E(IMPR)=94.371 E(VDW )=-266.941 E(ELEC)=-118.777 | | E(CDIH)=11.832 E(NOE )=93.400 E(PLAN)=15.827 | ------------------------------------------------------------------------------- NBONDS: found 64440 intra-atom interactions NBONDS: found 64426 intra-atom interactions NBONDS: found 64435 intra-atom interactions NBONDS: found 64506 intra-atom interactions NBONDS: found 64527 intra-atom interactions NBONDS: found 64521 intra-atom interactions NBONDS: found 64484 intra-atom interactions NBONDS: found 64501 intra-atom interactions %atoms "A -10 -CYT -O5' " and "A -10 -CYT -H6 " only 1.49 A apart NBONDS: found 64507 intra-atom interactions NBONDS: found 64497 intra-atom interactions --------------- step= 2250 at 1.12500 ps -------------------------------- | E(kin)+E(total)=957.334 E(kin)=620.167 temperature=307.319 | | Etotal =337.166 grad(E)=67.137 E(BOND)=192.119 E(ANGL)=334.946 | | E(DIHE)=0.000 E(IMPR)=86.294 E(VDW )=-237.535 E(ELEC)=-134.958 | | E(CDIH)=8.025 E(NOE )=70.701 E(PLAN)=17.574 | ------------------------------------------------------------------------------- NBONDS: found 64385 intra-atom interactions NBONDS: found 64339 intra-atom interactions NBONDS: found 64276 intra-atom interactions NBONDS: found 64245 intra-atom interactions NBONDS: found 64304 intra-atom interactions NBONDS: found 64207 intra-atom interactions NBONDS: found 64216 intra-atom interactions NBONDS: found 64226 intra-atom interactions --------------- step= 2500 at 1.25000 ps -------------------------------- | E(kin)+E(total)=977.236 E(kin)=622.990 temperature=308.718 | | Etotal =354.246 grad(E)=64.420 E(BOND)=199.833 E(ANGL)=347.244 | | E(DIHE)=0.000 E(IMPR)=103.413 E(VDW )=-258.649 E(ELEC)=-138.182 | | E(CDIH)=4.979 E(NOE )=79.863 E(PLAN)=15.745 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=961.959 E(kin)=603.205 temperature=298.913 | | Etotal =358.754 grad(E)=66.726 E(BOND)=202.583 E(ANGL)=338.734 | | E(DIHE)=0.000 E(IMPR)=99.571 E(VDW )=-252.834 E(ELEC)=-124.236 | | E(CDIH)=4.279 E(NOE )=74.646 E(PLAN)=16.010 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=43.172 E(kin)=22.038 temperature=10.921 | | Etotal =31.241 grad(E)=2.103 E(BOND)=12.515 E(ANGL)=15.598 | | E(DIHE)=0.000 E(IMPR)=8.508 E(VDW )=6.779 E(ELEC)=7.365 | | E(CDIH)=2.320 E(NOE )=9.049 E(PLAN)=2.374 | ------------------------------------------------------------------------------- NBONDS: found 64242 intra-atom interactions NBONDS: found 64277 intra-atom interactions NBONDS: found 64243 intra-atom interactions NBONDS: found 64183 intra-atom interactions NBONDS: found 64124 intra-atom interactions NBONDS: found 64132 intra-atom interactions NBONDS: found 64118 intra-atom interactions NBONDS: found 64106 intra-atom interactions --------------- step= 2750 at 1.37500 ps -------------------------------- | E(kin)+E(total)=942.118 E(kin)=598.636 temperature=296.649 | | Etotal =343.482 grad(E)=66.274 E(BOND)=198.965 E(ANGL)=347.661 | | E(DIHE)=0.000 E(IMPR)=99.861 E(VDW )=-262.544 E(ELEC)=-127.629 | | E(CDIH)=5.578 E(NOE )=66.614 E(PLAN)=14.976 | ------------------------------------------------------------------------------- NBONDS: found 64111 intra-atom interactions NBONDS: found 64116 intra-atom interactions NBONDS: found 64133 intra-atom interactions NBONDS: found 64138 intra-atom interactions NBONDS: found 64135 intra-atom interactions NBONDS: found 64168 intra-atom interactions NBONDS: found 64226 intra-atom interactions NBONDS: found 64171 intra-atom interactions NBONDS: found 64231 intra-atom interactions --------------- step= 3000 at 1.50000 ps -------------------------------- | E(kin)+E(total)=989.571 E(kin)=616.559 temperature=305.531 | | Etotal =373.013 grad(E)=68.319 E(BOND)=213.774 E(ANGL)=352.222 | | E(DIHE)=0.000 E(IMPR)=99.800 E(VDW )=-258.851 E(ELEC)=-129.342 | | E(CDIH)=8.443 E(NOE )=71.560 E(PLAN)=15.406 | ------------------------------------------------------------------------------- NBONDS: found 64236 intra-atom interactions NBONDS: found 64209 intra-atom interactions NBONDS: found 64160 intra-atom interactions NBONDS: found 64106 intra-atom interactions NBONDS: found 64088 intra-atom interactions NBONDS: found 64074 intra-atom interactions NBONDS: found 64078 intra-atom interactions NBONDS: found 64022 intra-atom interactions NBONDS: found 64054 intra-atom interactions NBONDS: found 64078 intra-atom interactions NBONDS: found 64088 intra-atom interactions NBONDS: found 64034 intra-atom interactions --------------- step= 3250 at 1.62500 ps -------------------------------- | E(kin)+E(total)=953.629 E(kin)=600.079 temperature=297.364 | | Etotal =353.550 grad(E)=68.033 E(BOND)=198.291 E(ANGL)=337.536 | | E(DIHE)=0.000 E(IMPR)=104.176 E(VDW )=-254.683 E(ELEC)=-130.333 | | E(CDIH)=8.049 E(NOE )=73.903 E(PLAN)=16.612 | ------------------------------------------------------------------------------- NBONDS: found 64043 intra-atom interactions NBONDS: found 64127 intra-atom interactions NBONDS: found 64141 intra-atom interactions NBONDS: found 64167 intra-atom interactions NBONDS: found 64119 intra-atom interactions NBONDS: found 64120 intra-atom interactions NBONDS: found 64121 intra-atom interactions NBONDS: found 64115 intra-atom interactions NBONDS: found 64042 intra-atom interactions NBONDS: found 64003 intra-atom interactions NBONDS: found 64025 intra-atom interactions --------------- step= 3500 at 1.75000 ps -------------------------------- | E(kin)+E(total)=962.539 E(kin)=612.427 temperature=303.483 | | Etotal =350.112 grad(E)=66.912 E(BOND)=214.022 E(ANGL)=334.142 | | E(DIHE)=0.000 E(IMPR)=94.004 E(VDW )=-252.288 E(ELEC)=-131.180 | | E(CDIH)=2.205 E(NOE )=69.884 E(PLAN)=19.323 | ------------------------------------------------------------------------------- NBONDS: found 63979 intra-atom interactions NBONDS: found 63876 intra-atom interactions NBONDS: found 63833 intra-atom interactions NBONDS: found 63824 intra-atom interactions NBONDS: found 63854 intra-atom interactions NBONDS: found 63868 intra-atom interactions %atoms "A -9 -URI -O5' " and "A -9 -URI -H6 " only 1.48 A apart NBONDS: found 63882 intra-atom interactions NBONDS: found 63879 intra-atom interactions NBONDS: found 63924 intra-atom interactions NBONDS: found 63924 intra-atom interactions --------------- step= 3750 at 1.87500 ps -------------------------------- | E(kin)+E(total)=964.125 E(kin)=596.398 temperature=295.540 | | Etotal =367.726 grad(E)=67.582 E(BOND)=221.918 E(ANGL)=350.290 | | E(DIHE)=0.000 E(IMPR)=97.265 E(VDW )=-249.351 E(ELEC)=-131.289 | | E(CDIH)=3.585 E(NOE )=59.934 E(PLAN)=15.374 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 63965 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.48 A apart NBONDS: found 64115 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 64179 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 64213 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.50 A apart NBONDS: found 64223 intra-atom interactions NBONDS: found 64292 intra-atom interactions NBONDS: found 64344 intra-atom interactions NBONDS: found 64350 intra-atom interactions --------------- step= 4000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=961.653 E(kin)=614.613 temperature=304.567 | | Etotal =347.040 grad(E)=66.426 E(BOND)=202.415 E(ANGL)=337.348 | | E(DIHE)=0.000 E(IMPR)=96.505 E(VDW )=-251.891 E(ELEC)=-132.718 | | E(CDIH)=6.837 E(NOE )=73.595 E(PLAN)=14.948 | ------------------------------------------------------------------------------- NBONDS: found 64376 intra-atom interactions NBONDS: found 64364 intra-atom interactions NBONDS: found 64341 intra-atom interactions NBONDS: found 64315 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.43 A apart NBONDS: found 64302 intra-atom interactions %atoms "A -1 -GUA -H5T " and "A -1 -GUA -H5''" only 1.47 A apart NBONDS: found 64324 intra-atom interactions %atoms "A -11 -ADE -O5' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 64368 intra-atom interactions %atoms "A -11 -ADE -O5' " and "A -11 -ADE -H8 " only 1.49 A apart NBONDS: found 64471 intra-atom interactions %atoms "A -11 -ADE -O5' " and "A -11 -ADE -H8 " only 1.50 A apart NBONDS: found 64560 intra-atom interactions %atoms "A -11 -ADE -O5' " and "A -11 -ADE -H8 " only 1.47 A apart NBONDS: found 64665 intra-atom interactions --------------- step= 4250 at 2.12500 ps -------------------------------- | E(kin)+E(total)=963.502 E(kin)=619.867 temperature=307.170 | | Etotal =343.636 grad(E)=65.699 E(BOND)=214.794 E(ANGL)=318.624 | | E(DIHE)=0.000 E(IMPR)=101.330 E(VDW )=-234.016 E(ELEC)=-132.686 | | E(CDIH)=2.965 E(NOE )=54.617 E(PLAN)=18.009 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart %atoms "A -11 -ADE -O5' " and "A -11 -ADE -H8 " only 1.42 A apart NBONDS: found 64684 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart %atoms "A -11 -ADE -O5' " and "A -11 -ADE -H8 " only 1.45 A apart NBONDS: found 64757 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart %atoms "A -11 -ADE -O5' " and "A -11 -ADE -H8 " only 1.46 A apart NBONDS: found 64740 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.49 A apart NBONDS: found 64678 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.34 A apart NBONDS: found 64636 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.32 A apart NBONDS: found 64610 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 64566 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 64546 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 64541 intra-atom interactions %atoms "A -1 -GUA -H5T " and "A -1 -GUA -H5''" only 1.48 A apart NBONDS: found 64590 intra-atom interactions NBONDS: found 64555 intra-atom interactions --------------- step= 4500 at 2.25000 ps -------------------------------- | E(kin)+E(total)=966.846 E(kin)=598.372 temperature=296.518 | | Etotal =368.474 grad(E)=68.700 E(BOND)=224.359 E(ANGL)=335.701 | | E(DIHE)=0.000 E(IMPR)=105.541 E(VDW )=-248.517 E(ELEC)=-129.257 | | E(CDIH)=5.248 E(NOE )=59.160 E(PLAN)=16.240 | ------------------------------------------------------------------------------- NBONDS: found 64592 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.40 A apart NBONDS: found 64620 intra-atom interactions NBONDS: found 64673 intra-atom interactions NBONDS: found 64665 intra-atom interactions NBONDS: found 64694 intra-atom interactions NBONDS: found 64681 intra-atom interactions NBONDS: found 64682 intra-atom interactions NBONDS: found 64654 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 64638 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.38 A apart NBONDS: found 64633 intra-atom interactions --------------- step= 4750 at 2.37500 ps -------------------------------- | E(kin)+E(total)=951.101 E(kin)=609.649 temperature=302.107 | | Etotal =341.452 grad(E)=66.534 E(BOND)=214.802 E(ANGL)=339.811 | | E(DIHE)=0.000 E(IMPR)=87.731 E(VDW )=-251.370 E(ELEC)=-135.217 | | E(CDIH)=4.802 E(NOE )=66.041 E(PLAN)=14.854 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.46 A apart NBONDS: found 64605 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 64544 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart NBONDS: found 64534 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 64534 intra-atom interactions NBONDS: found 64440 intra-atom interactions NBONDS: found 64422 intra-atom interactions NBONDS: found 64373 intra-atom interactions NBONDS: found 64410 intra-atom interactions NBONDS: found 64399 intra-atom interactions --------------- step= 5000 at 2.50000 ps -------------------------------- | E(kin)+E(total)=963.851 E(kin)=581.643 temperature=288.228 | | Etotal =382.208 grad(E)=69.732 E(BOND)=222.928 E(ANGL)=355.088 | | E(DIHE)=0.000 E(IMPR)=86.214 E(VDW )=-254.894 E(ELEC)=-126.031 | | E(CDIH)=7.339 E(NOE )=78.811 E(PLAN)=12.752 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=967.130 E(kin)=605.523 temperature=300.062 | | Etotal =361.607 grad(E)=66.969 E(BOND)=210.519 E(ANGL)=348.664 | | E(DIHE)=0.000 E(IMPR)=95.405 E(VDW )=-254.526 E(ELEC)=-132.094 | | E(CDIH)=5.339 E(NOE )=72.274 E(PLAN)=16.026 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=11.731 E(kin)=12.524 temperature=6.206 | | Etotal =16.798 grad(E)=1.499 E(BOND)=9.853 E(ANGL)=11.936 | | E(DIHE)=0.000 E(IMPR)=6.995 E(VDW )=7.300 E(ELEC)=3.421 | | E(CDIH)=2.217 E(NOE )=8.709 E(PLAN)=1.939 | ------------------------------------------------------------------------------- --------------- averages for last 5000 steps ----------------------------- | E(kin)+E(total)=964.545 E(kin)=604.364 temperature=299.488 | | Etotal =360.181 grad(E)=66.848 E(BOND)=206.551 E(ANGL)=343.699 | | E(DIHE)=0.000 E(IMPR)=97.488 E(VDW )=-253.680 E(ELEC)=-128.165 | | E(CDIH)=4.809 E(NOE )=73.460 E(PLAN)=16.018 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5000 steps ----------------------- | E(kin)+E(total)=31.740 E(kin)=17.961 temperature=8.900 | | Etotal =25.122 grad(E)=1.830 E(BOND)=11.941 E(ANGL)=14.749 | | E(DIHE)=0.000 E(IMPR)=8.062 E(VDW )=7.095 E(ELEC)=6.958 | | E(CDIH)=2.330 E(NOE )=8.959 E(PLAN)=2.168 | ------------------------------------------------------------------------------- NBONDS: found 64435 intra-atom interactions NBONDS: found 64458 intra-atom interactions NBONDS: found 64494 intra-atom interactions NBONDS: found 64493 intra-atom interactions NBONDS: found 64475 intra-atom interactions NBONDS: found 64527 intra-atom interactions %atoms "A -12 -URI -O5' " and "A -12 -URI -H6 " only 1.48 A apart NBONDS: found 64487 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.41 A apart NBONDS: found 64513 intra-atom interactions NBONDS: found 64483 intra-atom interactions --------------- step= 5250 at 2.62500 ps -------------------------------- | E(kin)+E(total)=970.595 E(kin)=616.913 temperature=305.706 | | Etotal =353.681 grad(E)=64.888 E(BOND)=214.058 E(ANGL)=352.050 | | E(DIHE)=0.000 E(IMPR)=91.156 E(VDW )=-262.092 E(ELEC)=-128.341 | | E(CDIH)=2.332 E(NOE )=69.311 E(PLAN)=15.208 | ------------------------------------------------------------------------------- NBONDS: found 64562 intra-atom interactions NBONDS: found 64542 intra-atom interactions NBONDS: found 64626 intra-atom interactions NBONDS: found 64584 intra-atom interactions NBONDS: found 64532 intra-atom interactions NBONDS: found 64509 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart NBONDS: found 64511 intra-atom interactions NBONDS: found 64479 intra-atom interactions NBONDS: found 64466 intra-atom interactions --------------- step= 5500 at 2.75000 ps -------------------------------- | E(kin)+E(total)=961.277 E(kin)=613.140 temperature=303.837 | | Etotal =348.136 grad(E)=66.075 E(BOND)=211.070 E(ANGL)=353.038 | | E(DIHE)=0.000 E(IMPR)=84.844 E(VDW )=-258.762 E(ELEC)=-137.892 | | E(CDIH)=6.750 E(NOE )=74.399 E(PLAN)=14.691 | ------------------------------------------------------------------------------- NBONDS: found 64422 intra-atom interactions NBONDS: found 64402 intra-atom interactions NBONDS: found 64358 intra-atom interactions NBONDS: found 64263 intra-atom interactions NBONDS: found 64241 intra-atom interactions NBONDS: found 64184 intra-atom interactions NBONDS: found 64226 intra-atom interactions --------------- step= 5750 at 2.87500 ps -------------------------------- | E(kin)+E(total)=969.425 E(kin)=609.020 temperature=301.795 | | Etotal =360.405 grad(E)=68.539 E(BOND)=207.065 E(ANGL)=330.844 | | E(DIHE)=0.000 E(IMPR)=105.515 E(VDW )=-242.527 E(ELEC)=-140.159 | | E(CDIH)=5.821 E(NOE )=78.256 E(PLAN)=15.590 | ------------------------------------------------------------------------------- NBONDS: found 64318 intra-atom interactions NBONDS: found 64369 intra-atom interactions NBONDS: found 64360 intra-atom interactions NBONDS: found 64322 intra-atom interactions NBONDS: found 64226 intra-atom interactions NBONDS: found 64221 intra-atom interactions NBONDS: found 64134 intra-atom interactions --------------- step= 6000 at 3.00000 ps -------------------------------- | E(kin)+E(total)=974.315 E(kin)=600.810 temperature=297.727 | | Etotal =373.505 grad(E)=67.926 E(BOND)=205.489 E(ANGL)=343.011 | | E(DIHE)=0.000 E(IMPR)=101.100 E(VDW )=-252.313 E(ELEC)=-132.222 | | E(CDIH)=3.019 E(NOE )=84.793 E(PLAN)=20.629 | ------------------------------------------------------------------------------- NBONDS: found 64057 intra-atom interactions NBONDS: found 64064 intra-atom interactions NBONDS: found 64145 intra-atom interactions NBONDS: found 64210 intra-atom interactions NBONDS: found 64271 intra-atom interactions NBONDS: found 64459 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 64541 intra-atom interactions --------------- step= 6250 at 3.12500 ps -------------------------------- | E(kin)+E(total)=964.988 E(kin)=599.926 temperature=297.289 | | Etotal =365.061 grad(E)=66.460 E(BOND)=214.855 E(ANGL)=336.919 | | E(DIHE)=0.000 E(IMPR)=103.913 E(VDW )=-245.225 E(ELEC)=-132.623 | | E(CDIH)=3.167 E(NOE )=64.689 E(PLAN)=19.367 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.36 A apart NBONDS: found 64677 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.33 A apart NBONDS: found 64703 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart NBONDS: found 64664 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.35 A apart NBONDS: found 64649 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 64606 intra-atom interactions NBONDS: found 64534 intra-atom interactions NBONDS: found 64484 intra-atom interactions --------------- step= 6500 at 3.25000 ps -------------------------------- | E(kin)+E(total)=972.133 E(kin)=605.898 temperature=300.248 | | Etotal =366.236 grad(E)=66.394 E(BOND)=216.613 E(ANGL)=359.905 | | E(DIHE)=0.000 E(IMPR)=97.360 E(VDW )=-259.124 E(ELEC)=-128.315 | | E(CDIH)=1.010 E(NOE )=62.700 E(PLAN)=16.085 | ------------------------------------------------------------------------------- NBONDS: found 64378 intra-atom interactions NBONDS: found 64346 intra-atom interactions NBONDS: found 64361 intra-atom interactions NBONDS: found 64382 intra-atom interactions NBONDS: found 64444 intra-atom interactions NBONDS: found 64499 intra-atom interactions NBONDS: found 64503 intra-atom interactions --------------- step= 6750 at 3.37500 ps -------------------------------- | E(kin)+E(total)=955.863 E(kin)=597.633 temperature=296.152 | | Etotal =358.230 grad(E)=67.524 E(BOND)=217.743 E(ANGL)=339.032 | | E(DIHE)=0.000 E(IMPR)=95.957 E(VDW )=-256.157 E(ELEC)=-133.473 | | E(CDIH)=4.484 E(NOE )=76.308 E(PLAN)=14.336 | ------------------------------------------------------------------------------- NBONDS: found 64518 intra-atom interactions NBONDS: found 64610 intra-atom interactions NBONDS: found 64584 intra-atom interactions NBONDS: found 64496 intra-atom interactions NBONDS: found 64414 intra-atom interactions NBONDS: found 64323 intra-atom interactions --------------- step= 7000 at 3.50000 ps -------------------------------- | E(kin)+E(total)=978.124 E(kin)=597.918 temperature=296.293 | | Etotal =380.207 grad(E)=67.697 E(BOND)=217.209 E(ANGL)=357.408 | | E(DIHE)=0.000 E(IMPR)=100.269 E(VDW )=-248.939 E(ELEC)=-133.699 | | E(CDIH)=5.112 E(NOE )=69.204 E(PLAN)=13.643 | ------------------------------------------------------------------------------- NBONDS: found 64262 intra-atom interactions NBONDS: found 64195 intra-atom interactions NBONDS: found 64128 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.49 A apart NBONDS: found 64082 intra-atom interactions NBONDS: found 64013 intra-atom interactions NBONDS: found 64010 intra-atom interactions NBONDS: found 64000 intra-atom interactions NBONDS: found 64029 intra-atom interactions NBONDS: found 64080 intra-atom interactions NBONDS: found 64040 intra-atom interactions --------------- step= 7250 at 3.62500 ps -------------------------------- | E(kin)+E(total)=952.273 E(kin)=599.330 temperature=296.993 | | Etotal =352.943 grad(E)=67.147 E(BOND)=223.045 E(ANGL)=330.735 | | E(DIHE)=0.000 E(IMPR)=97.429 E(VDW )=-259.018 E(ELEC)=-131.156 | | E(CDIH)=7.531 E(NOE )=68.252 E(PLAN)=16.126 | ------------------------------------------------------------------------------- NBONDS: found 64100 intra-atom interactions NBONDS: found 64095 intra-atom interactions NBONDS: found 64020 intra-atom interactions NBONDS: found 63966 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.47 A apart NBONDS: found 63935 intra-atom interactions NBONDS: found 63911 intra-atom interactions NBONDS: found 63887 intra-atom interactions NBONDS: found 63772 intra-atom interactions NBONDS: found 63736 intra-atom interactions NBONDS: found 63726 intra-atom interactions --------------- step= 7500 at 3.75000 ps -------------------------------- | E(kin)+E(total)=962.601 E(kin)=611.523 temperature=303.036 | | Etotal =351.078 grad(E)=68.352 E(BOND)=219.788 E(ANGL)=330.727 | | E(DIHE)=0.000 E(IMPR)=101.885 E(VDW )=-261.146 E(ELEC)=-120.207 | | E(CDIH)=5.577 E(NOE )=58.065 E(PLAN)=16.390 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=967.018 E(kin)=605.508 temperature=300.055 | | Etotal =361.509 grad(E)=67.038 E(BOND)=213.751 E(ANGL)=347.186 | | E(DIHE)=0.000 E(IMPR)=96.630 E(VDW )=-255.104 E(ELEC)=-131.980 | | E(CDIH)=4.591 E(NOE )=70.563 E(PLAN)=15.873 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.853 E(kin)=12.254 temperature=6.072 | | Etotal =16.025 grad(E)=1.457 E(BOND)=9.989 E(ANGL)=11.549 | | E(DIHE)=0.000 E(IMPR)=6.456 E(VDW )=5.663 E(ELEC)=5.252 | | E(CDIH)=2.304 E(NOE )=7.247 E(PLAN)=2.285 | ------------------------------------------------------------------------------- --------------- averages for last 7500 steps ----------------------------- | E(kin)+E(total)=965.369 E(kin)=604.745 temperature=299.677 | | Etotal =360.624 grad(E)=66.911 E(BOND)=208.951 E(ANGL)=344.861 | | E(DIHE)=0.000 E(IMPR)=97.202 E(VDW )=-254.155 E(ELEC)=-129.437 | | E(CDIH)=4.736 E(NOE )=72.494 E(PLAN)=15.970 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 7500 steps ----------------------- | E(kin)+E(total)=26.688 E(kin)=16.291 temperature=8.073 | | Etotal =22.511 grad(E)=1.717 E(BOND)=11.826 E(ANGL)=13.863 | | E(DIHE)=0.000 E(IMPR)=7.576 E(VDW )=6.686 E(ELEC)=6.686 | | E(CDIH)=2.324 E(NOE )=8.537 E(PLAN)=2.209 | ------------------------------------------------------------------------------- NBONDS: found 63713 intra-atom interactions NBONDS: found 63665 intra-atom interactions NBONDS: found 63681 intra-atom interactions NBONDS: found 63676 intra-atom interactions NBONDS: found 63582 intra-atom interactions NBONDS: found 63591 intra-atom interactions NBONDS: found 63490 intra-atom interactions NBONDS: found 63463 intra-atom interactions --------------- step= 7750 at 3.87500 ps -------------------------------- | E(kin)+E(total)=959.194 E(kin)=597.128 temperature=295.902 | | Etotal =362.066 grad(E)=66.637 E(BOND)=231.741 E(ANGL)=335.216 | | E(DIHE)=0.000 E(IMPR)=89.806 E(VDW )=-263.320 E(ELEC)=-124.466 | | E(CDIH)=3.364 E(NOE )=68.719 E(PLAN)=21.005 | ------------------------------------------------------------------------------- NBONDS: found 63399 intra-atom interactions NBONDS: found 63372 intra-atom interactions NBONDS: found 63324 intra-atom interactions NBONDS: found 63316 intra-atom interactions NBONDS: found 63290 intra-atom interactions NBONDS: found 63304 intra-atom interactions NBONDS: found 63249 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 63283 intra-atom interactions --------------- step= 8000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=997.295 E(kin)=616.606 temperature=305.554 | | Etotal =380.689 grad(E)=69.267 E(BOND)=217.420 E(ANGL)=349.885 | | E(DIHE)=0.000 E(IMPR)=100.823 E(VDW )=-244.791 E(ELEC)=-124.488 | | E(CDIH)=10.386 E(NOE )=54.602 E(PLAN)=16.852 | ------------------------------------------------------------------------------- NBONDS: found 63339 intra-atom interactions NBONDS: found 63413 intra-atom interactions NBONDS: found 63481 intra-atom interactions NBONDS: found 63535 intra-atom interactions NBONDS: found 63636 intra-atom interactions %atoms "A -9 -URI -O5' " and "A -9 -URI -H6 " only 1.37 A apart NBONDS: found 63842 intra-atom interactions %atoms "A -9 -URI -O5' " and "A -9 -URI -H6 " only 1.42 A apart NBONDS: found 63888 intra-atom interactions NBONDS: found 63948 intra-atom interactions --------------- step= 8250 at 4.12500 ps -------------------------------- | E(kin)+E(total)=969.039 E(kin)=632.118 temperature=313.241 | | Etotal =336.921 grad(E)=66.398 E(BOND)=218.712 E(ANGL)=338.678 | | E(DIHE)=0.000 E(IMPR)=90.693 E(VDW )=-264.975 E(ELEC)=-135.590 | | E(CDIH)=6.706 E(NOE )=67.289 E(PLAN)=15.408 | ------------------------------------------------------------------------------- NBONDS: found 64099 intra-atom interactions NBONDS: found 64176 intra-atom interactions NBONDS: found 64218 intra-atom interactions NBONDS: found 64239 intra-atom interactions NBONDS: found 64164 intra-atom interactions NBONDS: found 64070 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 63979 intra-atom interactions --------------- step= 8500 at 4.25000 ps -------------------------------- | E(kin)+E(total)=967.916 E(kin)=586.959 temperature=290.863 | | Etotal =380.957 grad(E)=69.164 E(BOND)=201.043 E(ANGL)=378.746 | | E(DIHE)=0.000 E(IMPR)=105.658 E(VDW )=-259.782 E(ELEC)=-124.387 | | E(CDIH)=2.112 E(NOE )=62.223 E(PLAN)=15.344 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 63864 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.36 A apart NBONDS: found 63793 intra-atom interactions NBONDS: found 63893 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.49 A apart NBONDS: found 63955 intra-atom interactions NBONDS: found 63954 intra-atom interactions NBONDS: found 64053 intra-atom interactions NBONDS: found 64156 intra-atom interactions --------------- step= 8750 at 4.37500 ps -------------------------------- | E(kin)+E(total)=995.195 E(kin)=587.583 temperature=291.172 | | Etotal =407.611 grad(E)=71.252 E(BOND)=226.508 E(ANGL)=361.476 | | E(DIHE)=0.000 E(IMPR)=106.353 E(VDW )=-264.155 E(ELEC)=-130.012 | | E(CDIH)=4.379 E(NOE )=89.056 E(PLAN)=14.006 | ------------------------------------------------------------------------------- NBONDS: found 64115 intra-atom interactions NBONDS: found 64111 intra-atom interactions %atoms "A -9 -URI -O5' " and "A -9 -URI -H6 " only 1.49 A apart NBONDS: found 64088 intra-atom interactions NBONDS: found 64123 intra-atom interactions NBONDS: found 64108 intra-atom interactions NBONDS: found 64059 intra-atom interactions NBONDS: found 63982 intra-atom interactions NBONDS: found 64019 intra-atom interactions --------------- step= 9000 at 4.50000 ps -------------------------------- | E(kin)+E(total)=982.039 E(kin)=617.231 temperature=305.864 | | Etotal =364.808 grad(E)=67.925 E(BOND)=222.804 E(ANGL)=354.777 | | E(DIHE)=0.000 E(IMPR)=90.385 E(VDW )=-261.454 E(ELEC)=-124.234 | | E(CDIH)=1.940 E(NOE )=66.176 E(PLAN)=14.415 | ------------------------------------------------------------------------------- NBONDS: found 64046 intra-atom interactions NBONDS: found 64134 intra-atom interactions NBONDS: found 64212 intra-atom interactions NBONDS: found 64234 intra-atom interactions NBONDS: found 64378 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.46 A apart NBONDS: found 64320 intra-atom interactions NBONDS: found 64327 intra-atom interactions NBONDS: found 64313 intra-atom interactions --------------- step= 9250 at 4.62500 ps -------------------------------- | E(kin)+E(total)=973.417 E(kin)=613.110 temperature=303.822 | | Etotal =360.307 grad(E)=68.742 E(BOND)=211.899 E(ANGL)=351.274 | | E(DIHE)=0.000 E(IMPR)=90.653 E(VDW )=-257.854 E(ELEC)=-129.884 | | E(CDIH)=3.891 E(NOE )=72.175 E(PLAN)=18.153 | ------------------------------------------------------------------------------- NBONDS: found 64324 intra-atom interactions NBONDS: found 64353 intra-atom interactions NBONDS: found 64403 intra-atom interactions NBONDS: found 64375 intra-atom interactions NBONDS: found 64384 intra-atom interactions NBONDS: found 64364 intra-atom interactions NBONDS: found 64307 intra-atom interactions NBONDS: found 64250 intra-atom interactions NBONDS: found 64258 intra-atom interactions --------------- step= 9500 at 4.75000 ps -------------------------------- | E(kin)+E(total)=961.054 E(kin)=609.180 temperature=301.874 | | Etotal =351.873 grad(E)=68.584 E(BOND)=230.408 E(ANGL)=336.304 | | E(DIHE)=0.000 E(IMPR)=93.646 E(VDW )=-258.125 E(ELEC)=-133.738 | | E(CDIH)=3.664 E(NOE )=61.384 E(PLAN)=18.330 | ------------------------------------------------------------------------------- NBONDS: found 64190 intra-atom interactions NBONDS: found 64187 intra-atom interactions NBONDS: found 64129 intra-atom interactions NBONDS: found 64040 intra-atom interactions NBONDS: found 63940 intra-atom interactions NBONDS: found 63906 intra-atom interactions NBONDS: found 63844 intra-atom interactions NBONDS: found 63820 intra-atom interactions --------------- step= 9750 at 4.87500 ps -------------------------------- | E(kin)+E(total)=967.453 E(kin)=594.161 temperature=294.432 | | Etotal =373.292 grad(E)=70.739 E(BOND)=214.566 E(ANGL)=353.302 | | E(DIHE)=0.000 E(IMPR)=102.500 E(VDW )=-264.199 E(ELEC)=-127.888 | | E(CDIH)=7.269 E(NOE )=73.132 E(PLAN)=14.609 | ------------------------------------------------------------------------------- NBONDS: found 63781 intra-atom interactions NBONDS: found 63836 intra-atom interactions NBONDS: found 63850 intra-atom interactions NBONDS: found 63882 intra-atom interactions NBONDS: found 63937 intra-atom interactions NBONDS: found 64110 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 64180 intra-atom interactions --------------- step= 10000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=968.871 E(kin)=606.419 temperature=300.506 | | Etotal =362.452 grad(E)=70.168 E(BOND)=216.237 E(ANGL)=347.147 | | E(DIHE)=0.000 E(IMPR)=97.201 E(VDW )=-253.876 E(ELEC)=-129.197 | | E(CDIH)=4.591 E(NOE )=64.427 E(PLAN)=15.923 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=972.202 E(kin)=605.463 temperature=300.032 | | Etotal =366.739 grad(E)=68.520 E(BOND)=217.023 E(ANGL)=351.561 | | E(DIHE)=0.000 E(IMPR)=95.718 E(VDW )=-256.622 E(ELEC)=-127.745 | | E(CDIH)=4.298 E(NOE )=66.632 E(PLAN)=15.874 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.513 E(kin)=13.135 temperature=6.509 | | Etotal =15.137 grad(E)=1.485 E(BOND)=9.381 E(ANGL)=12.004 | | E(DIHE)=0.000 E(IMPR)=7.063 E(VDW )=5.831 E(ELEC)=4.019 | | E(CDIH)=1.950 E(NOE )=6.973 E(PLAN)=2.103 | ------------------------------------------------------------------------------- --------------- averages for last 10000 steps ----------------------------- | E(kin)+E(total)=967.077 E(kin)=604.925 temperature=299.766 | | Etotal =362.152 grad(E)=67.313 E(BOND)=210.969 E(ANGL)=346.536 | | E(DIHE)=0.000 E(IMPR)=96.831 E(VDW )=-254.771 E(ELEC)=-129.014 | | E(CDIH)=4.627 E(NOE )=71.029 E(PLAN)=15.946 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10000 steps ----------------------- | E(kin)+E(total)=23.686 E(kin)=15.566 temperature=7.713 | | Etotal =21.080 grad(E)=1.802 E(BOND)=11.794 E(ANGL)=13.733 | | E(DIHE)=0.000 E(IMPR)=7.478 E(VDW )=6.570 E(ELEC)=6.173 | | E(CDIH)=2.244 E(NOE )=8.559 E(PLAN)=2.183 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.38 A apart NBONDS: found 64363 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 64467 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.38 A apart NBONDS: found 64459 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 64538 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 64534 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart NBONDS: found 64552 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 64493 intra-atom interactions NBONDS: found 64520 intra-atom interactions %atoms "A -9 -URI -O5' " and "A -9 -URI -H6 " only 1.49 A apart %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart NBONDS: found 64551 intra-atom interactions --------------- step= 10250 at 5.12500 ps -------------------------------- | E(kin)+E(total)=970.890 E(kin)=615.530 temperature=305.021 | | Etotal =355.360 grad(E)=67.000 E(BOND)=222.905 E(ANGL)=332.022 | | E(DIHE)=0.000 E(IMPR)=100.530 E(VDW )=-254.084 E(ELEC)=-128.322 | | E(CDIH)=3.556 E(NOE )=61.582 E(PLAN)=17.171 | ------------------------------------------------------------------------------- NBONDS: found 64629 intra-atom interactions NBONDS: found 64659 intra-atom interactions NBONDS: found 64639 intra-atom interactions NBONDS: found 64639 intra-atom interactions NBONDS: found 64663 intra-atom interactions NBONDS: found 64666 intra-atom interactions NBONDS: found 64615 intra-atom interactions NBONDS: found 64642 intra-atom interactions --------------- step= 10500 at 5.25000 ps -------------------------------- | E(kin)+E(total)=964.849 E(kin)=593.671 temperature=294.189 | | Etotal =371.178 grad(E)=69.043 E(BOND)=222.917 E(ANGL)=356.646 | | E(DIHE)=0.000 E(IMPR)=101.106 E(VDW )=-260.819 E(ELEC)=-131.303 | | E(CDIH)=5.246 E(NOE )=59.209 E(PLAN)=18.175 | ------------------------------------------------------------------------------- NBONDS: found 64630 intra-atom interactions NBONDS: found 64513 intra-atom interactions NBONDS: found 64489 intra-atom interactions NBONDS: found 64417 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 64338 intra-atom interactions NBONDS: found 64305 intra-atom interactions NBONDS: found 64319 intra-atom interactions NBONDS: found 64347 intra-atom interactions NBONDS: found 64334 intra-atom interactions --------------- step= 10750 at 5.37500 ps -------------------------------- | E(kin)+E(total)=962.088 E(kin)=610.120 temperature=302.340 | | Etotal =351.968 grad(E)=69.417 E(BOND)=221.556 E(ANGL)=330.223 | | E(DIHE)=0.000 E(IMPR)=91.470 E(VDW )=-255.953 E(ELEC)=-134.501 | | E(CDIH)=8.855 E(NOE )=72.721 E(PLAN)=17.598 | ------------------------------------------------------------------------------- NBONDS: found 64338 intra-atom interactions NBONDS: found 64344 intra-atom interactions NBONDS: found 64376 intra-atom interactions NBONDS: found 64397 intra-atom interactions NBONDS: found 64414 intra-atom interactions NBONDS: found 64414 intra-atom interactions NBONDS: found 64337 intra-atom interactions NBONDS: found 64395 intra-atom interactions --------------- step= 11000 at 5.50000 ps -------------------------------- | E(kin)+E(total)=970.516 E(kin)=626.379 temperature=310.397 | | Etotal =344.137 grad(E)=67.208 E(BOND)=238.263 E(ANGL)=327.814 | | E(DIHE)=0.000 E(IMPR)=92.045 E(VDW )=-269.050 E(ELEC)=-130.857 | | E(CDIH)=3.592 E(NOE )=69.421 E(PLAN)=12.909 | ------------------------------------------------------------------------------- NBONDS: found 64396 intra-atom interactions NBONDS: found 64375 intra-atom interactions NBONDS: found 64347 intra-atom interactions NBONDS: found 64409 intra-atom interactions NBONDS: found 64427 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart NBONDS: found 64459 intra-atom interactions NBONDS: found 64481 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.48 A apart NBONDS: found 64475 intra-atom interactions --------------- step= 11250 at 5.62500 ps -------------------------------- | E(kin)+E(total)=967.856 E(kin)=605.663 temperature=300.131 | | Etotal =362.193 grad(E)=67.260 E(BOND)=216.606 E(ANGL)=371.928 | | E(DIHE)=0.000 E(IMPR)=81.006 E(VDW )=-255.430 E(ELEC)=-130.496 | | E(CDIH)=6.169 E(NOE )=57.132 E(PLAN)=15.277 | ------------------------------------------------------------------------------- NBONDS: found 64517 intra-atom interactions NBONDS: found 64475 intra-atom interactions NBONDS: found 64444 intra-atom interactions NBONDS: found 64405 intra-atom interactions NBONDS: found 64450 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.44 A apart NBONDS: found 64388 intra-atom interactions NBONDS: found 64353 intra-atom interactions %atoms "A -9 -URI -O5' " and "A -9 -URI -H6 " only 1.48 A apart NBONDS: found 64377 intra-atom interactions %atoms "A -9 -URI -O5' " and "A -9 -URI -H6 " only 1.44 A apart NBONDS: found 64379 intra-atom interactions %atoms "A -9 -URI -O5' " and "A -9 -URI -H6 " only 1.43 A apart NBONDS: found 64382 intra-atom interactions --------------- step= 11500 at 5.75000 ps -------------------------------- | E(kin)+E(total)=975.791 E(kin)=594.804 temperature=294.750 | | Etotal =380.987 grad(E)=69.544 E(BOND)=245.567 E(ANGL)=352.832 | | E(DIHE)=0.000 E(IMPR)=87.850 E(VDW )=-267.238 E(ELEC)=-129.103 | | E(CDIH)=0.585 E(NOE )=72.662 E(PLAN)=17.832 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O5' " and "A -9 -URI -H6 " only 1.46 A apart NBONDS: found 64420 intra-atom interactions NBONDS: found 64440 intra-atom interactions NBONDS: found 64465 intra-atom interactions NBONDS: found 64542 intra-atom interactions NBONDS: found 64671 intra-atom interactions NBONDS: found 64775 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 64849 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 64889 intra-atom interactions NBONDS: found 64946 intra-atom interactions --------------- step= 11750 at 5.87500 ps -------------------------------- | E(kin)+E(total)=976.760 E(kin)=586.860 temperature=290.814 | | Etotal =389.900 grad(E)=70.021 E(BOND)=236.151 E(ANGL)=368.222 | | E(DIHE)=0.000 E(IMPR)=98.732 E(VDW )=-254.730 E(ELEC)=-138.596 | | E(CDIH)=5.904 E(NOE )=57.858 E(PLAN)=16.360 | ------------------------------------------------------------------------------- NBONDS: found 65043 intra-atom interactions NBONDS: found 65066 intra-atom interactions NBONDS: found 65100 intra-atom interactions NBONDS: found 65063 intra-atom interactions NBONDS: found 65046 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.42 A apart NBONDS: found 64988 intra-atom interactions NBONDS: found 64960 intra-atom interactions NBONDS: found 64996 intra-atom interactions NBONDS: found 64939 intra-atom interactions --------------- step= 12000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=965.581 E(kin)=606.521 temperature=300.557 | | Etotal =359.060 grad(E)=65.608 E(BOND)=224.277 E(ANGL)=351.686 | | E(DIHE)=0.000 E(IMPR)=81.644 E(VDW )=-259.388 E(ELEC)=-135.535 | | E(CDIH)=7.843 E(NOE )=71.704 E(PLAN)=16.828 | ------------------------------------------------------------------------------- NBONDS: found 64962 intra-atom interactions NBONDS: found 64980 intra-atom interactions NBONDS: found 65010 intra-atom interactions NBONDS: found 65048 intra-atom interactions NBONDS: found 65006 intra-atom interactions NBONDS: found 65007 intra-atom interactions NBONDS: found 64997 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.48 A apart %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.47 A apart NBONDS: found 64949 intra-atom interactions NBONDS: found 64895 intra-atom interactions --------------- step= 12250 at 6.12500 ps -------------------------------- | E(kin)+E(total)=970.030 E(kin)=616.349 temperature=305.427 | | Etotal =353.680 grad(E)=66.864 E(BOND)=231.765 E(ANGL)=329.144 | | E(DIHE)=0.000 E(IMPR)=92.539 E(VDW )=-257.550 E(ELEC)=-130.701 | | E(CDIH)=4.847 E(NOE )=68.218 E(PLAN)=15.419 | ------------------------------------------------------------------------------- NBONDS: found 64888 intra-atom interactions NBONDS: found 64833 intra-atom interactions NBONDS: found 64730 intra-atom interactions NBONDS: found 64726 intra-atom interactions NBONDS: found 64646 intra-atom interactions NBONDS: found 64579 intra-atom interactions NBONDS: found 64538 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 64487 intra-atom interactions NBONDS: found 64429 intra-atom interactions NBONDS: found 64342 intra-atom interactions NBONDS: found 64282 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.46 A apart NBONDS: found 64225 intra-atom interactions --------------- step= 12500 at 6.25000 ps -------------------------------- | E(kin)+E(total)=951.845 E(kin)=593.258 temperature=293.984 | | Etotal =358.587 grad(E)=68.738 E(BOND)=228.197 E(ANGL)=343.106 | | E(DIHE)=0.000 E(IMPR)=90.223 E(VDW )=-260.065 E(ELEC)=-135.229 | | E(CDIH)=4.929 E(NOE )=69.969 E(PLAN)=17.457 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=967.662 E(kin)=605.540 temperature=300.070 | | Etotal =362.123 grad(E)=68.119 E(BOND)=221.576 E(ANGL)=350.611 | | E(DIHE)=0.000 E(IMPR)=93.023 E(VDW )=-258.023 E(ELEC)=-132.456 | | E(CDIH)=4.750 E(NOE )=66.372 E(PLAN)=16.271 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.674 E(kin)=12.416 temperature=6.153 | | Etotal =16.051 grad(E)=1.483 E(BOND)=10.206 E(ANGL)=11.523 | | E(DIHE)=0.000 E(IMPR)=6.691 E(VDW )=5.144 E(ELEC)=3.579 | | E(CDIH)=2.218 E(NOE )=7.150 E(PLAN)=1.763 | ------------------------------------------------------------------------------- --------------- averages for last 12500 steps ----------------------------- | E(kin)+E(total)=967.194 E(kin)=605.048 temperature=299.827 | | Etotal =362.146 grad(E)=67.474 E(BOND)=213.090 E(ANGL)=347.351 | | E(DIHE)=0.000 E(IMPR)=96.069 E(VDW )=-255.422 E(ELEC)=-129.702 | | E(CDIH)=4.651 E(NOE )=70.097 E(PLAN)=16.011 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 12500 steps ----------------------- | E(kin)+E(total)=21.718 E(kin)=14.991 temperature=7.429 | | Etotal =20.175 grad(E)=1.773 E(BOND)=12.252 E(ANGL)=13.419 | | E(DIHE)=0.000 E(IMPR)=7.484 E(VDW )=6.444 E(ELEC)=5.911 | | E(CDIH)=2.240 E(NOE )=8.503 E(PLAN)=2.110 | ------------------------------------------------------------------------------- NBONDS: found 64215 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.46 A apart NBONDS: found 64218 intra-atom interactions NBONDS: found 64237 intra-atom interactions NBONDS: found 64276 intra-atom interactions NBONDS: found 64320 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.44 A apart NBONDS: found 64306 intra-atom interactions NBONDS: found 64374 intra-atom interactions NBONDS: found 64371 intra-atom interactions NBONDS: found 64473 intra-atom interactions NBONDS: found 64569 intra-atom interactions --------------- step= 12750 at 6.37500 ps -------------------------------- | E(kin)+E(total)=969.645 E(kin)=612.059 temperature=303.301 | | Etotal =357.586 grad(E)=67.267 E(BOND)=207.069 E(ANGL)=345.789 | | E(DIHE)=0.000 E(IMPR)=94.049 E(VDW )=-251.670 E(ELEC)=-131.919 | | E(CDIH)=4.695 E(NOE )=73.922 E(PLAN)=15.651 | ------------------------------------------------------------------------------- NBONDS: found 64726 intra-atom interactions NBONDS: found 64686 intra-atom interactions NBONDS: found 64677 intra-atom interactions NBONDS: found 64660 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 64619 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 64567 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 64572 intra-atom interactions NBONDS: found 64497 intra-atom interactions --------------- step= 13000 at 6.50000 ps -------------------------------- | E(kin)+E(total)=968.597 E(kin)=589.431 temperature=292.088 | | Etotal =379.166 grad(E)=69.951 E(BOND)=225.193 E(ANGL)=359.517 | | E(DIHE)=0.000 E(IMPR)=98.237 E(VDW )=-259.426 E(ELEC)=-126.147 | | E(CDIH)=4.228 E(NOE )=63.267 E(PLAN)=14.297 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 64511 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.50 A apart NBONDS: found 64499 intra-atom interactions NBONDS: found 64455 intra-atom interactions NBONDS: found 64480 intra-atom interactions NBONDS: found 64497 intra-atom interactions NBONDS: found 64564 intra-atom interactions NBONDS: found 64574 intra-atom interactions --------------- step= 13250 at 6.62500 ps -------------------------------- | E(kin)+E(total)=965.467 E(kin)=593.601 temperature=294.154 | | Etotal =371.866 grad(E)=67.772 E(BOND)=204.646 E(ANGL)=378.768 | | E(DIHE)=0.000 E(IMPR)=102.180 E(VDW )=-259.551 E(ELEC)=-127.521 | | E(CDIH)=6.255 E(NOE )=52.989 E(PLAN)=14.101 | ------------------------------------------------------------------------------- NBONDS: found 64669 intra-atom interactions NBONDS: found 64851 intra-atom interactions NBONDS: found 64959 intra-atom interactions NBONDS: found 65059 intra-atom interactions NBONDS: found 65120 intra-atom interactions NBONDS: found 65147 intra-atom interactions NBONDS: found 65138 intra-atom interactions --------------- step= 13500 at 6.75000 ps -------------------------------- | E(kin)+E(total)=976.848 E(kin)=622.053 temperature=308.254 | | Etotal =354.795 grad(E)=66.624 E(BOND)=201.288 E(ANGL)=352.324 | | E(DIHE)=0.000 E(IMPR)=104.594 E(VDW )=-258.677 E(ELEC)=-131.796 | | E(CDIH)=3.495 E(NOE )=68.296 E(PLAN)=15.270 | ------------------------------------------------------------------------------- NBONDS: found 65160 intra-atom interactions NBONDS: found 65148 intra-atom interactions NBONDS: found 65063 intra-atom interactions NBONDS: found 65115 intra-atom interactions NBONDS: found 65143 intra-atom interactions NBONDS: found 65156 intra-atom interactions NBONDS: found 65084 intra-atom interactions NBONDS: found 65053 intra-atom interactions NBONDS: found 65046 intra-atom interactions NBONDS: found 65017 intra-atom interactions --------------- step= 13750 at 6.87500 ps -------------------------------- | E(kin)+E(total)=974.085 E(kin)=591.175 temperature=292.952 | | Etotal =382.910 grad(E)=68.519 E(BOND)=221.587 E(ANGL)=360.103 | | E(DIHE)=0.000 E(IMPR)=95.786 E(VDW )=-255.834 E(ELEC)=-132.239 | | E(CDIH)=3.463 E(NOE )=76.428 E(PLAN)=13.616 | ------------------------------------------------------------------------------- NBONDS: found 65073 intra-atom interactions NBONDS: found 65086 intra-atom interactions NBONDS: found 65103 intra-atom interactions NBONDS: found 65172 intra-atom interactions NBONDS: found 65234 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.47 A apart NBONDS: found 65184 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart NBONDS: found 65270 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 65265 intra-atom interactions NBONDS: found 65279 intra-atom interactions NBONDS: found 65194 intra-atom interactions NBONDS: found 65226 intra-atom interactions --------------- step= 14000 at 7.00000 ps -------------------------------- | E(kin)+E(total)=971.448 E(kin)=623.241 temperature=308.842 | | Etotal =348.206 grad(E)=64.764 E(BOND)=206.256 E(ANGL)=347.444 | | E(DIHE)=0.000 E(IMPR)=90.276 E(VDW )=-261.626 E(ELEC)=-125.284 | | E(CDIH)=4.310 E(NOE )=74.075 E(PLAN)=12.756 | ------------------------------------------------------------------------------- NBONDS: found 65250 intra-atom interactions NBONDS: found 65215 intra-atom interactions NBONDS: found 65229 intra-atom interactions NBONDS: found 65274 intra-atom interactions NBONDS: found 65269 intra-atom interactions NBONDS: found 65254 intra-atom interactions NBONDS: found 65269 intra-atom interactions NBONDS: found 65246 intra-atom interactions --------------- step= 14250 at 7.12500 ps -------------------------------- | E(kin)+E(total)=957.157 E(kin)=600.128 temperature=297.389 | | Etotal =357.029 grad(E)=69.079 E(BOND)=224.915 E(ANGL)=327.713 | | E(DIHE)=0.000 E(IMPR)=107.432 E(VDW )=-251.032 E(ELEC)=-131.532 | | E(CDIH)=1.701 E(NOE )=62.898 E(PLAN)=14.934 | ------------------------------------------------------------------------------- NBONDS: found 65182 intra-atom interactions NBONDS: found 65170 intra-atom interactions NBONDS: found 65062 intra-atom interactions NBONDS: found 64986 intra-atom interactions NBONDS: found 65018 intra-atom interactions NBONDS: found 64951 intra-atom interactions --------------- step= 14500 at 7.25000 ps -------------------------------- | E(kin)+E(total)=977.405 E(kin)=589.008 temperature=291.878 | | Etotal =388.397 grad(E)=67.822 E(BOND)=239.276 E(ANGL)=370.621 | | E(DIHE)=0.000 E(IMPR)=97.357 E(VDW )=-255.445 E(ELEC)=-136.901 | | E(CDIH)=3.395 E(NOE )=57.397 E(PLAN)=12.698 | ------------------------------------------------------------------------------- NBONDS: found 64987 intra-atom interactions NBONDS: found 65053 intra-atom interactions NBONDS: found 65084 intra-atom interactions NBONDS: found 65065 intra-atom interactions NBONDS: found 65071 intra-atom interactions NBONDS: found 65059 intra-atom interactions NBONDS: found 65070 intra-atom interactions NBONDS: found 65078 intra-atom interactions NBONDS: found 65103 intra-atom interactions NBONDS: found 65057 intra-atom interactions --------------- step= 14750 at 7.37500 ps -------------------------------- | E(kin)+E(total)=953.296 E(kin)=596.578 temperature=295.629 | | Etotal =356.718 grad(E)=69.160 E(BOND)=220.666 E(ANGL)=347.724 | | E(DIHE)=0.000 E(IMPR)=92.479 E(VDW )=-250.041 E(ELEC)=-138.715 | | E(CDIH)=9.944 E(NOE )=61.810 E(PLAN)=12.851 | ------------------------------------------------------------------------------- NBONDS: found 64992 intra-atom interactions NBONDS: found 64962 intra-atom interactions NBONDS: found 64932 intra-atom interactions NBONDS: found 64916 intra-atom interactions NBONDS: found 64827 intra-atom interactions NBONDS: found 64792 intra-atom interactions NBONDS: found 64786 intra-atom interactions NBONDS: found 64835 intra-atom interactions --------------- step= 15000 at 7.50000 ps -------------------------------- | E(kin)+E(total)=974.538 E(kin)=612.774 temperature=303.655 | | Etotal =361.763 grad(E)=67.810 E(BOND)=231.212 E(ANGL)=343.261 | | E(DIHE)=0.000 E(IMPR)=93.462 E(VDW )=-258.747 E(ELEC)=-128.018 | | E(CDIH)=2.137 E(NOE )=63.148 E(PLAN)=15.308 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=965.715 E(kin)=605.407 temperature=300.005 | | Etotal =360.308 grad(E)=68.334 E(BOND)=216.673 E(ANGL)=350.046 | | E(DIHE)=0.000 E(IMPR)=97.031 E(VDW )=-258.212 E(ELEC)=-131.660 | | E(CDIH)=4.302 E(NOE )=67.738 E(PLAN)=14.390 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.040 E(kin)=12.770 temperature=6.328 | | Etotal =15.881 grad(E)=1.517 E(BOND)=10.237 E(ANGL)=11.708 | | E(DIHE)=0.000 E(IMPR)=6.603 E(VDW )=5.799 E(ELEC)=4.636 | | E(CDIH)=2.060 E(NOE )=7.825 E(PLAN)=1.664 | ------------------------------------------------------------------------------- --------------- averages for last 15000 steps ----------------------------- | E(kin)+E(total)=966.948 E(kin)=605.108 temperature=299.856 | | Etotal =361.840 grad(E)=67.618 E(BOND)=213.688 E(ANGL)=347.800 | | E(DIHE)=0.000 E(IMPR)=96.230 E(VDW )=-255.887 E(ELEC)=-130.029 | | E(CDIH)=4.593 E(NOE )=69.704 E(PLAN)=15.741 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 15000 steps ----------------------- | E(kin)+E(total)=20.253 E(kin)=14.645 temperature=7.257 | | Etotal =19.537 grad(E)=1.762 E(BOND)=12.014 E(ANGL)=13.188 | | E(DIHE)=0.000 E(IMPR)=7.354 E(VDW )=6.426 E(ELEC)=5.764 | | E(CDIH)=2.215 E(NOE )=8.440 E(PLAN)=2.130 | ------------------------------------------------------------------------------- NBONDS: found 64825 intra-atom interactions NBONDS: found 64849 intra-atom interactions NBONDS: found 64901 intra-atom interactions NBONDS: found 64958 intra-atom interactions NBONDS: found 65060 intra-atom interactions NBONDS: found 65062 intra-atom interactions --------------- step= 15250 at 7.62500 ps -------------------------------- | E(kin)+E(total)=955.504 E(kin)=591.097 temperature=292.913 | | Etotal =364.406 grad(E)=68.466 E(BOND)=224.774 E(ANGL)=349.253 | | E(DIHE)=0.000 E(IMPR)=93.687 E(VDW )=-258.770 E(ELEC)=-134.112 | | E(CDIH)=3.509 E(NOE )=70.686 E(PLAN)=15.380 | ------------------------------------------------------------------------------- NBONDS: found 65081 intra-atom interactions NBONDS: found 65098 intra-atom interactions NBONDS: found 65117 intra-atom interactions %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.47 A apart NBONDS: found 65154 intra-atom interactions %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.44 A apart NBONDS: found 65185 intra-atom interactions NBONDS: found 65218 intra-atom interactions NBONDS: found 65298 intra-atom interactions --------------- step= 15500 at 7.75000 ps -------------------------------- | E(kin)+E(total)=974.039 E(kin)=604.982 temperature=299.794 | | Etotal =369.057 grad(E)=68.615 E(BOND)=217.008 E(ANGL)=356.380 | | E(DIHE)=0.000 E(IMPR)=89.232 E(VDW )=-244.531 E(ELEC)=-134.387 | | E(CDIH)=4.051 E(NOE )=64.112 E(PLAN)=17.191 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 65284 intra-atom interactions NBONDS: found 65286 intra-atom interactions NBONDS: found 65361 intra-atom interactions NBONDS: found 65384 intra-atom interactions NBONDS: found 65428 intra-atom interactions NBONDS: found 65418 intra-atom interactions NBONDS: found 65397 intra-atom interactions --------------- step= 15750 at 7.87500 ps -------------------------------- | E(kin)+E(total)=963.282 E(kin)=615.198 temperature=304.856 | | Etotal =348.084 grad(E)=67.564 E(BOND)=204.837 E(ANGL)=353.765 | | E(DIHE)=0.000 E(IMPR)=90.520 E(VDW )=-247.364 E(ELEC)=-135.276 | | E(CDIH)=2.547 E(NOE )=63.452 E(PLAN)=15.602 | ------------------------------------------------------------------------------- NBONDS: found 65393 intra-atom interactions NBONDS: found 65388 intra-atom interactions NBONDS: found 65390 intra-atom interactions NBONDS: found 65323 intra-atom interactions NBONDS: found 65259 intra-atom interactions NBONDS: found 65106 intra-atom interactions NBONDS: found 65010 intra-atom interactions NBONDS: found 64924 intra-atom interactions --------------- step= 16000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=977.314 E(kin)=620.864 temperature=307.664 | | Etotal =356.450 grad(E)=68.202 E(BOND)=223.739 E(ANGL)=340.522 | | E(DIHE)=0.000 E(IMPR)=95.090 E(VDW )=-254.528 E(ELEC)=-128.282 | | E(CDIH)=3.132 E(NOE )=61.112 E(PLAN)=15.666 | ------------------------------------------------------------------------------- NBONDS: found 64821 intra-atom interactions %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.49 A apart NBONDS: found 64835 intra-atom interactions NBONDS: found 64878 intra-atom interactions NBONDS: found 64867 intra-atom interactions NBONDS: found 64925 intra-atom interactions NBONDS: found 64968 intra-atom interactions NBONDS: found 65043 intra-atom interactions --------------- step= 16250 at 8.12500 ps -------------------------------- | E(kin)+E(total)=973.858 E(kin)=591.812 temperature=293.268 | | Etotal =382.046 grad(E)=69.339 E(BOND)=236.981 E(ANGL)=363.194 | | E(DIHE)=0.000 E(IMPR)=86.202 E(VDW )=-247.764 E(ELEC)=-144.300 | | E(CDIH)=7.057 E(NOE )=63.180 E(PLAN)=17.496 | ------------------------------------------------------------------------------- NBONDS: found 65018 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart NBONDS: found 65016 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 65043 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart NBONDS: found 65078 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 65110 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart NBONDS: found 65115 intra-atom interactions --------------- step= 16500 at 8.25000 ps -------------------------------- | E(kin)+E(total)=990.038 E(kin)=598.858 temperature=296.759 | | Etotal =391.180 grad(E)=71.403 E(BOND)=214.468 E(ANGL)=370.255 | | E(DIHE)=0.000 E(IMPR)=112.554 E(VDW )=-258.874 E(ELEC)=-143.989 | | E(CDIH)=1.189 E(NOE )=79.284 E(PLAN)=16.292 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.45 A apart NBONDS: found 65053 intra-atom interactions NBONDS: found 65066 intra-atom interactions NBONDS: found 65026 intra-atom interactions NBONDS: found 64997 intra-atom interactions NBONDS: found 64957 intra-atom interactions NBONDS: found 64939 intra-atom interactions NBONDS: found 64962 intra-atom interactions NBONDS: found 64948 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.47 A apart NBONDS: found 64926 intra-atom interactions --------------- step= 16750 at 8.37500 ps -------------------------------- | E(kin)+E(total)=969.276 E(kin)=618.883 temperature=306.682 | | Etotal =350.393 grad(E)=65.593 E(BOND)=203.870 E(ANGL)=353.758 | | E(DIHE)=0.000 E(IMPR)=87.329 E(VDW )=-246.646 E(ELEC)=-140.878 | | E(CDIH)=1.845 E(NOE )=75.101 E(PLAN)=16.015 | ------------------------------------------------------------------------------- NBONDS: found 64965 intra-atom interactions NBONDS: found 65072 intra-atom interactions NBONDS: found 65189 intra-atom interactions NBONDS: found 65200 intra-atom interactions NBONDS: found 65195 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 65161 intra-atom interactions --------------- step= 17000 at 8.50000 ps -------------------------------- | E(kin)+E(total)=977.392 E(kin)=612.459 temperature=303.499 | | Etotal =364.933 grad(E)=68.652 E(BOND)=215.050 E(ANGL)=376.195 | | E(DIHE)=0.000 E(IMPR)=84.776 E(VDW )=-260.364 E(ELEC)=-133.116 | | E(CDIH)=1.759 E(NOE )=64.878 E(PLAN)=15.755 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 65173 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart NBONDS: found 65220 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 65183 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 65238 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 65270 intra-atom interactions NBONDS: found 65272 intra-atom interactions NBONDS: found 65268 intra-atom interactions --------------- step= 17250 at 8.62500 ps -------------------------------- | E(kin)+E(total)=959.028 E(kin)=589.769 temperature=292.255 | | Etotal =369.259 grad(E)=68.325 E(BOND)=212.330 E(ANGL)=383.744 | | E(DIHE)=0.000 E(IMPR)=92.349 E(VDW )=-267.026 E(ELEC)=-136.696 | | E(CDIH)=5.086 E(NOE )=64.822 E(PLAN)=14.651 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 65299 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 65349 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 65333 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 65335 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 65260 intra-atom interactions %atoms "A -9 -URI -O5' " and "A -9 -URI -H6 " only 1.43 A apart NBONDS: found 65221 intra-atom interactions %atoms "A -9 -URI -O5' " and "A -9 -URI -H6 " only 1.44 A apart NBONDS: found 65081 intra-atom interactions --------------- step= 17500 at 8.75000 ps -------------------------------- | E(kin)+E(total)=962.126 E(kin)=610.808 temperature=302.681 | | Etotal =351.318 grad(E)=68.843 E(BOND)=220.895 E(ANGL)=346.124 | | E(DIHE)=0.000 E(IMPR)=94.955 E(VDW )=-252.457 E(ELEC)=-136.042 | | E(CDIH)=2.031 E(NOE )=60.310 E(PLAN)=15.501 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=969.732 E(kin)=605.555 temperature=300.078 | | Etotal =364.177 grad(E)=68.738 E(BOND)=215.460 E(ANGL)=358.615 | | E(DIHE)=0.000 E(IMPR)=95.219 E(VDW )=-254.864 E(ELEC)=-136.825 | | E(CDIH)=4.110 E(NOE )=67.408 E(PLAN)=15.055 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=7.508 E(kin)=12.831 temperature=6.358 | | Etotal =14.495 grad(E)=1.653 E(BOND)=9.876 E(ANGL)=11.730 | | E(DIHE)=0.000 E(IMPR)=6.934 E(VDW )=5.624 E(ELEC)=5.107 | | E(CDIH)=2.100 E(NOE )=7.448 E(PLAN)=1.518 | ------------------------------------------------------------------------------- --------------- averages for last 17500 steps ----------------------------- | E(kin)+E(total)=967.345 E(kin)=605.171 temperature=299.888 | | Etotal =362.174 grad(E)=67.778 E(BOND)=213.941 E(ANGL)=349.345 | | E(DIHE)=0.000 E(IMPR)=96.085 E(VDW )=-255.741 E(ELEC)=-131.000 | | E(CDIH)=4.524 E(NOE )=69.376 E(PLAN)=15.643 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 17500 steps ----------------------- | E(kin)+E(total)=18.989 E(kin)=14.400 temperature=7.136 | | Etotal =18.917 grad(E)=1.790 E(BOND)=11.749 E(ANGL)=13.530 | | E(DIHE)=0.000 E(IMPR)=7.304 E(VDW )=6.327 E(ELEC)=6.153 | | E(CDIH)=2.205 E(NOE )=8.344 E(PLAN)=2.067 | ------------------------------------------------------------------------------- NBONDS: found 64997 intra-atom interactions %atoms "A -9 -URI -O5' " and "A -9 -URI -H6 " only 1.48 A apart NBONDS: found 64879 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 64750 intra-atom interactions NBONDS: found 64665 intra-atom interactions NBONDS: found 64487 intra-atom interactions NBONDS: found 64404 intra-atom interactions --------------- step= 17750 at 8.87500 ps -------------------------------- | E(kin)+E(total)=961.906 E(kin)=628.933 temperature=311.663 | | Etotal =332.973 grad(E)=67.627 E(BOND)=190.955 E(ANGL)=353.132 | | E(DIHE)=0.000 E(IMPR)=91.337 E(VDW )=-254.249 E(ELEC)=-131.849 | | E(CDIH)=2.712 E(NOE )=61.234 E(PLAN)=19.700 | ------------------------------------------------------------------------------- NBONDS: found 64297 intra-atom interactions NBONDS: found 64271 intra-atom interactions NBONDS: found 64230 intra-atom interactions NBONDS: found 64160 intra-atom interactions NBONDS: found 64139 intra-atom interactions NBONDS: found 64164 intra-atom interactions NBONDS: found 64137 intra-atom interactions NBONDS: found 64117 intra-atom interactions --------------- step= 18000 at 9.00000 ps -------------------------------- | E(kin)+E(total)=973.230 E(kin)=623.406 temperature=308.924 | | Etotal =349.824 grad(E)=67.409 E(BOND)=221.825 E(ANGL)=347.817 | | E(DIHE)=0.000 E(IMPR)=93.458 E(VDW )=-250.020 E(ELEC)=-141.970 | | E(CDIH)=3.487 E(NOE )=56.805 E(PLAN)=18.423 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O5' " and "A -9 -URI -H6 " only 1.48 A apart NBONDS: found 64117 intra-atom interactions NBONDS: found 64075 intra-atom interactions NBONDS: found 63991 intra-atom interactions NBONDS: found 63960 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 63889 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart NBONDS: found 63833 intra-atom interactions --------------- step= 18250 at 9.12500 ps -------------------------------- | E(kin)+E(total)=970.685 E(kin)=599.245 temperature=296.951 | | Etotal =371.440 grad(E)=67.948 E(BOND)=223.042 E(ANGL)=361.775 | | E(DIHE)=0.000 E(IMPR)=91.345 E(VDW )=-256.300 E(ELEC)=-136.905 | | E(CDIH)=2.553 E(NOE )=66.525 E(PLAN)=19.405 | ------------------------------------------------------------------------------- NBONDS: found 63719 intra-atom interactions NBONDS: found 63645 intra-atom interactions NBONDS: found 63650 intra-atom interactions NBONDS: found 63692 intra-atom interactions NBONDS: found 63690 intra-atom interactions NBONDS: found 63769 intra-atom interactions --------------- step= 18500 at 9.25000 ps -------------------------------- | E(kin)+E(total)=973.181 E(kin)=614.649 temperature=304.585 | | Etotal =358.531 grad(E)=68.298 E(BOND)=207.278 E(ANGL)=357.759 | | E(DIHE)=0.000 E(IMPR)=87.447 E(VDW )=-255.065 E(ELEC)=-129.487 | | E(CDIH)=4.155 E(NOE )=68.407 E(PLAN)=18.037 | ------------------------------------------------------------------------------- NBONDS: found 63839 intra-atom interactions NBONDS: found 63800 intra-atom interactions NBONDS: found 63831 intra-atom interactions NBONDS: found 63847 intra-atom interactions NBONDS: found 63833 intra-atom interactions NBONDS: found 63818 intra-atom interactions NBONDS: found 63901 intra-atom interactions NBONDS: found 63883 intra-atom interactions --------------- step= 18750 at 9.37500 ps -------------------------------- | E(kin)+E(total)=983.583 E(kin)=600.056 temperature=297.353 | | Etotal =383.526 grad(E)=68.104 E(BOND)=196.598 E(ANGL)=380.734 | | E(DIHE)=0.000 E(IMPR)=101.643 E(VDW )=-261.183 E(ELEC)=-129.694 | | E(CDIH)=7.912 E(NOE )=74.119 E(PLAN)=13.398 | ------------------------------------------------------------------------------- NBONDS: found 63956 intra-atom interactions NBONDS: found 64005 intra-atom interactions NBONDS: found 64018 intra-atom interactions NBONDS: found 63999 intra-atom interactions NBONDS: found 64041 intra-atom interactions NBONDS: found 64110 intra-atom interactions NBONDS: found 64196 intra-atom interactions --------------- step= 19000 at 9.50000 ps -------------------------------- | E(kin)+E(total)=957.266 E(kin)=635.018 temperature=314.678 | | Etotal =322.248 grad(E)=66.749 E(BOND)=207.250 E(ANGL)=322.902 | | E(DIHE)=0.000 E(IMPR)=89.833 E(VDW )=-253.068 E(ELEC)=-138.813 | | E(CDIH)=6.665 E(NOE )=72.621 E(PLAN)=14.857 | ------------------------------------------------------------------------------- NBONDS: found 64248 intra-atom interactions NBONDS: found 64277 intra-atom interactions NBONDS: found 64354 intra-atom interactions NBONDS: found 64374 intra-atom interactions NBONDS: found 64314 intra-atom interactions NBONDS: found 64313 intra-atom interactions NBONDS: found 64238 intra-atom interactions --------------- step= 19250 at 9.62500 ps -------------------------------- | E(kin)+E(total)=987.639 E(kin)=596.920 temperature=295.799 | | Etotal =390.719 grad(E)=69.498 E(BOND)=223.225 E(ANGL)=367.793 | | E(DIHE)=0.000 E(IMPR)=101.734 E(VDW )=-267.982 E(ELEC)=-132.233 | | E(CDIH)=11.092 E(NOE )=67.202 E(PLAN)=19.888 | ------------------------------------------------------------------------------- NBONDS: found 64144 intra-atom interactions NBONDS: found 64201 intra-atom interactions NBONDS: found 64167 intra-atom interactions NBONDS: found 64146 intra-atom interactions NBONDS: found 64273 intra-atom interactions NBONDS: found 64275 intra-atom interactions NBONDS: found 64332 intra-atom interactions --------------- step= 19500 at 9.75000 ps -------------------------------- | E(kin)+E(total)=973.559 E(kin)=592.747 temperature=293.731 | | Etotal =380.813 grad(E)=68.552 E(BOND)=231.120 E(ANGL)=356.822 | | E(DIHE)=0.000 E(IMPR)=91.936 E(VDW )=-261.372 E(ELEC)=-126.782 | | E(CDIH)=2.379 E(NOE )=70.951 E(PLAN)=15.759 | ------------------------------------------------------------------------------- NBONDS: found 64334 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.43 A apart NBONDS: found 64444 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.41 A apart NBONDS: found 64542 intra-atom interactions NBONDS: found 64625 intra-atom interactions NBONDS: found 64633 intra-atom interactions NBONDS: found 64647 intra-atom interactions NBONDS: found 64695 intra-atom interactions NBONDS: found 64761 intra-atom interactions NBONDS: found 64778 intra-atom interactions NBONDS: found 64793 intra-atom interactions --------------- step= 19750 at 9.87500 ps -------------------------------- | E(kin)+E(total)=964.014 E(kin)=620.221 temperature=307.345 | | Etotal =343.793 grad(E)=67.912 E(BOND)=194.002 E(ANGL)=356.631 | | E(DIHE)=0.000 E(IMPR)=89.711 E(VDW )=-262.816 E(ELEC)=-132.315 | | E(CDIH)=4.171 E(NOE )=81.698 E(PLAN)=12.711 | ------------------------------------------------------------------------------- NBONDS: found 64694 intra-atom interactions NBONDS: found 64637 intra-atom interactions NBONDS: found 64591 intra-atom interactions NBONDS: found 64629 intra-atom interactions NBONDS: found 64645 intra-atom interactions NBONDS: found 64687 intra-atom interactions NBONDS: found 64668 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.49 A apart NBONDS: found 64690 intra-atom interactions NBONDS: found 64723 intra-atom interactions --------------- step= 20000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=971.092 E(kin)=627.188 temperature=310.798 | | Etotal =343.904 grad(E)=68.489 E(BOND)=205.737 E(ANGL)=353.380 | | E(DIHE)=0.000 E(IMPR)=98.494 E(VDW )=-261.268 E(ELEC)=-132.195 | | E(CDIH)=6.176 E(NOE )=60.770 E(PLAN)=12.809 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=970.055 E(kin)=605.473 temperature=300.037 | | Etotal =364.583 grad(E)=68.556 E(BOND)=211.773 E(ANGL)=362.269 | | E(DIHE)=0.000 E(IMPR)=95.748 E(VDW )=-258.264 E(ELEC)=-132.962 | | E(CDIH)=4.360 E(NOE )=65.936 E(PLAN)=15.722 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.686 E(kin)=13.315 temperature=6.598 | | Etotal =15.488 grad(E)=1.712 E(BOND)=9.917 E(ANGL)=11.774 | | E(DIHE)=0.000 E(IMPR)=7.009 E(VDW )=5.672 E(ELEC)=4.609 | | E(CDIH)=2.048 E(NOE )=7.420 E(PLAN)=2.108 | ------------------------------------------------------------------------------- --------------- averages for last 20000 steps ----------------------------- | E(kin)+E(total)=967.684 E(kin)=605.209 temperature=299.907 | | Etotal =362.475 grad(E)=67.875 E(BOND)=213.670 E(ANGL)=350.961 | | E(DIHE)=0.000 E(IMPR)=96.043 E(VDW )=-256.056 E(ELEC)=-131.245 | | E(CDIH)=4.504 E(NOE )=68.946 E(PLAN)=15.653 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 20000 steps ----------------------- | E(kin)+E(total)=18.048 E(kin)=14.270 temperature=7.071 | | Etotal =18.540 grad(E)=1.799 E(BOND)=11.558 E(ANGL)=13.992 | | E(DIHE)=0.000 E(IMPR)=7.268 E(VDW )=6.305 E(ELEC)=6.017 | | E(CDIH)=2.187 E(NOE )=8.313 E(PLAN)=2.073 | ------------------------------------------------------------------------------- NBONDS: found 64740 intra-atom interactions NBONDS: found 64732 intra-atom interactions NBONDS: found 64714 intra-atom interactions NBONDS: found 64704 intra-atom interactions NBONDS: found 64744 intra-atom interactions NBONDS: found 64759 intra-atom interactions NBONDS: found 64784 intra-atom interactions NBONDS: found 64795 intra-atom interactions NBONDS: found 64715 intra-atom interactions --------------- step= 20250 at 10.12500 ps -------------------------------- | E(kin)+E(total)=967.320 E(kin)=585.508 temperature=290.144 | | Etotal =381.812 grad(E)=69.091 E(BOND)=216.998 E(ANGL)=357.819 | | E(DIHE)=0.000 E(IMPR)=97.332 E(VDW )=-251.506 E(ELEC)=-141.057 | | E(CDIH)=6.442 E(NOE )=77.752 E(PLAN)=18.032 | ------------------------------------------------------------------------------- NBONDS: found 64737 intra-atom interactions NBONDS: found 64724 intra-atom interactions NBONDS: found 64716 intra-atom interactions NBONDS: found 64727 intra-atom interactions NBONDS: found 64679 intra-atom interactions NBONDS: found 64654 intra-atom interactions NBONDS: found 64686 intra-atom interactions NBONDS: found 64681 intra-atom interactions NBONDS: found 64720 intra-atom interactions --------------- step= 20500 at 10.25000 ps -------------------------------- | E(kin)+E(total)=988.942 E(kin)=633.425 temperature=313.889 | | Etotal =355.517 grad(E)=66.492 E(BOND)=204.327 E(ANGL)=350.344 | | E(DIHE)=0.000 E(IMPR)=109.680 E(VDW )=-259.453 E(ELEC)=-134.617 | | E(CDIH)=3.875 E(NOE )=64.489 E(PLAN)=16.870 | ------------------------------------------------------------------------------- NBONDS: found 64657 intra-atom interactions NBONDS: found 64602 intra-atom interactions NBONDS: found 64545 intra-atom interactions NBONDS: found 64528 intra-atom interactions NBONDS: found 64517 intra-atom interactions NBONDS: found 64503 intra-atom interactions NBONDS: found 64494 intra-atom interactions NBONDS: found 64376 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 64362 intra-atom interactions NBONDS: found 64438 intra-atom interactions --------------- step= 20750 at 10.37500 ps -------------------------------- | E(kin)+E(total)=980.685 E(kin)=613.902 temperature=304.214 | | Etotal =366.783 grad(E)=68.577 E(BOND)=226.013 E(ANGL)=348.451 | | E(DIHE)=0.000 E(IMPR)=102.004 E(VDW )=-262.730 E(ELEC)=-132.098 | | E(CDIH)=3.842 E(NOE )=67.418 E(PLAN)=13.881 | ------------------------------------------------------------------------------- NBONDS: found 64489 intra-atom interactions NBONDS: found 64535 intra-atom interactions NBONDS: found 64581 intra-atom interactions NBONDS: found 64723 intra-atom interactions NBONDS: found 64768 intra-atom interactions NBONDS: found 64844 intra-atom interactions NBONDS: found 64871 intra-atom interactions --------------- step= 21000 at 10.50000 ps -------------------------------- | E(kin)+E(total)=966.775 E(kin)=597.659 temperature=296.165 | | Etotal =369.116 grad(E)=69.507 E(BOND)=221.748 E(ANGL)=362.302 | | E(DIHE)=0.000 E(IMPR)=110.100 E(VDW )=-266.530 E(ELEC)=-141.768 | | E(CDIH)=5.942 E(NOE )=61.882 E(PLAN)=15.439 | ------------------------------------------------------------------------------- NBONDS: found 64858 intra-atom interactions NBONDS: found 64852 intra-atom interactions NBONDS: found 64921 intra-atom interactions NBONDS: found 64940 intra-atom interactions NBONDS: found 64903 intra-atom interactions NBONDS: found 64931 intra-atom interactions NBONDS: found 65009 intra-atom interactions NBONDS: found 65013 intra-atom interactions NBONDS: found 65063 intra-atom interactions --------------- step= 21250 at 10.62500 ps -------------------------------- | E(kin)+E(total)=964.519 E(kin)=592.725 temperature=293.720 | | Etotal =371.794 grad(E)=70.628 E(BOND)=213.856 E(ANGL)=368.509 | | E(DIHE)=0.000 E(IMPR)=95.657 E(VDW )=-265.552 E(ELEC)=-128.787 | | E(CDIH)=6.700 E(NOE )=66.524 E(PLAN)=14.887 | ------------------------------------------------------------------------------- NBONDS: found 65113 intra-atom interactions NBONDS: found 65085 intra-atom interactions NBONDS: found 65146 intra-atom interactions NBONDS: found 65176 intra-atom interactions NBONDS: found 65236 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.44 A apart NBONDS: found 65243 intra-atom interactions NBONDS: found 65224 intra-atom interactions NBONDS: found 65269 intra-atom interactions NBONDS: found 65239 intra-atom interactions --------------- step= 21500 at 10.75000 ps -------------------------------- | E(kin)+E(total)=978.475 E(kin)=599.542 temperature=297.098 | | Etotal =378.933 grad(E)=70.416 E(BOND)=221.493 E(ANGL)=378.328 | | E(DIHE)=0.000 E(IMPR)=90.120 E(VDW )=-269.212 E(ELEC)=-131.945 | | E(CDIH)=2.481 E(NOE )=70.176 E(PLAN)=17.493 | ------------------------------------------------------------------------------- NBONDS: found 65210 intra-atom interactions NBONDS: found 65262 intra-atom interactions NBONDS: found 65298 intra-atom interactions NBONDS: found 65387 intra-atom interactions NBONDS: found 65381 intra-atom interactions NBONDS: found 65331 intra-atom interactions NBONDS: found 65338 intra-atom interactions NBONDS: found 65327 intra-atom interactions NBONDS: found 65311 intra-atom interactions NBONDS: found 65266 intra-atom interactions --------------- step= 21750 at 10.87500 ps -------------------------------- | E(kin)+E(total)=964.350 E(kin)=612.600 temperature=303.569 | | Etotal =351.750 grad(E)=63.943 E(BOND)=244.244 E(ANGL)=329.659 | | E(DIHE)=0.000 E(IMPR)=79.495 E(VDW )=-248.995 E(ELEC)=-128.222 | | E(CDIH)=2.745 E(NOE )=60.325 E(PLAN)=12.500 | ------------------------------------------------------------------------------- NBONDS: found 65350 intra-atom interactions NBONDS: found 65221 intra-atom interactions NBONDS: found 65174 intra-atom interactions NBONDS: found 65110 intra-atom interactions NBONDS: found 65024 intra-atom interactions NBONDS: found 64940 intra-atom interactions NBONDS: found 64871 intra-atom interactions NBONDS: found 64806 intra-atom interactions NBONDS: found 64751 intra-atom interactions --------------- step= 22000 at 11.00000 ps -------------------------------- | E(kin)+E(total)=972.372 E(kin)=613.111 temperature=303.822 | | Etotal =359.260 grad(E)=68.289 E(BOND)=204.832 E(ANGL)=355.207 | | E(DIHE)=0.000 E(IMPR)=88.398 E(VDW )=-272.283 E(ELEC)=-126.248 | | E(CDIH)=8.428 E(NOE )=87.028 E(PLAN)=13.899 | ------------------------------------------------------------------------------- NBONDS: found 64725 intra-atom interactions NBONDS: found 64734 intra-atom interactions NBONDS: found 64794 intra-atom interactions NBONDS: found 64839 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.50 A apart NBONDS: found 64912 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.50 A apart NBONDS: found 64930 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 64908 intra-atom interactions --------------- step= 22250 at 11.12500 ps -------------------------------- | E(kin)+E(total)=968.810 E(kin)=621.090 temperature=307.776 | | Etotal =347.720 grad(E)=69.580 E(BOND)=212.219 E(ANGL)=352.165 | | E(DIHE)=0.000 E(IMPR)=91.714 E(VDW )=-256.061 E(ELEC)=-135.532 | | E(CDIH)=1.152 E(NOE )=68.415 E(PLAN)=13.649 | ------------------------------------------------------------------------------- NBONDS: found 64949 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 64977 intra-atom interactions NBONDS: found 64918 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 64884 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 64826 intra-atom interactions NBONDS: found 64751 intra-atom interactions NBONDS: found 64705 intra-atom interactions NBONDS: found 64749 intra-atom interactions --------------- step= 22500 at 11.25000 ps -------------------------------- | E(kin)+E(total)=984.523 E(kin)=610.921 temperature=302.737 | | Etotal =373.602 grad(E)=70.201 E(BOND)=218.616 E(ANGL)=354.282 | | E(DIHE)=0.000 E(IMPR)=101.971 E(VDW )=-263.099 E(ELEC)=-126.974 | | E(CDIH)=5.960 E(NOE )=67.924 E(PLAN)=14.922 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=969.163 E(kin)=605.447 temperature=300.025 | | Etotal =363.716 grad(E)=68.329 E(BOND)=215.222 E(ANGL)=359.413 | | E(DIHE)=0.000 E(IMPR)=95.283 E(VDW )=-261.338 E(ELEC)=-133.497 | | E(CDIH)=4.825 E(NOE )=68.518 E(PLAN)=15.290 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.326 E(kin)=12.629 temperature=6.258 | | Etotal =15.433 grad(E)=1.692 E(BOND)=10.112 E(ANGL)=11.788 | | E(DIHE)=0.000 E(IMPR)=7.038 E(VDW )=6.023 E(ELEC)=4.387 | | E(CDIH)=2.104 E(NOE )=6.915 E(PLAN)=1.547 | ------------------------------------------------------------------------------- --------------- averages for last 22500 steps ----------------------------- | E(kin)+E(total)=967.848 E(kin)=605.236 temperature=299.920 | | Etotal =362.613 grad(E)=67.925 E(BOND)=213.842 E(ANGL)=351.900 | | E(DIHE)=0.000 E(IMPR)=95.959 E(VDW )=-256.643 E(ELEC)=-131.495 | | E(CDIH)=4.539 E(NOE )=68.898 E(PLAN)=15.613 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 22500 steps ----------------------- | E(kin)+E(total)=17.304 E(kin)=14.097 temperature=6.986 | | Etotal =18.225 grad(E)=1.793 E(BOND)=11.417 E(ANGL)=14.018 | | E(DIHE)=0.000 E(IMPR)=7.247 E(VDW )=6.490 E(ELEC)=5.901 | | E(CDIH)=2.180 E(NOE )=8.170 E(PLAN)=2.024 | ------------------------------------------------------------------------------- NBONDS: found 64689 intra-atom interactions NBONDS: found 64705 intra-atom interactions NBONDS: found 64611 intra-atom interactions NBONDS: found 64598 intra-atom interactions NBONDS: found 64577 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 64531 intra-atom interactions --------------- step= 22750 at 11.37500 ps -------------------------------- | E(kin)+E(total)=964.948 E(kin)=584.677 temperature=289.732 | | Etotal =380.270 grad(E)=69.803 E(BOND)=231.325 E(ANGL)=356.136 | | E(DIHE)=0.000 E(IMPR)=107.741 E(VDW )=-255.411 E(ELEC)=-129.850 | | E(CDIH)=4.576 E(NOE )=55.471 E(PLAN)=10.282 | ------------------------------------------------------------------------------- %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.43 A apart NBONDS: found 64466 intra-atom interactions NBONDS: found 64410 intra-atom interactions NBONDS: found 64445 intra-atom interactions NBONDS: found 64444 intra-atom interactions NBONDS: found 64453 intra-atom interactions NBONDS: found 64531 intra-atom interactions NBONDS: found 64534 intra-atom interactions NBONDS: found 64470 intra-atom interactions NBONDS: found 64457 intra-atom interactions --------------- step= 23000 at 11.50000 ps -------------------------------- | E(kin)+E(total)=968.446 E(kin)=621.509 temperature=307.984 | | Etotal =346.937 grad(E)=66.976 E(BOND)=213.431 E(ANGL)=349.544 | | E(DIHE)=0.000 E(IMPR)=91.473 E(VDW )=-260.062 E(ELEC)=-129.438 | | E(CDIH)=5.220 E(NOE )=62.473 E(PLAN)=14.295 | ------------------------------------------------------------------------------- NBONDS: found 64404 intra-atom interactions NBONDS: found 64282 intra-atom interactions NBONDS: found 64241 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.49 A apart NBONDS: found 64088 intra-atom interactions NBONDS: found 64114 intra-atom interactions NBONDS: found 64103 intra-atom interactions NBONDS: found 64068 intra-atom interactions --------------- step= 23250 at 11.62500 ps -------------------------------- | E(kin)+E(total)=993.652 E(kin)=606.235 temperature=300.415 | | Etotal =387.417 grad(E)=70.104 E(BOND)=207.873 E(ANGL)=368.536 | | E(DIHE)=0.000 E(IMPR)=102.191 E(VDW )=-262.277 E(ELEC)=-117.216 | | E(CDIH)=6.101 E(NOE )=64.417 E(PLAN)=17.792 | ------------------------------------------------------------------------------- NBONDS: found 63987 intra-atom interactions NBONDS: found 63951 intra-atom interactions NBONDS: found 63916 intra-atom interactions NBONDS: found 63878 intra-atom interactions NBONDS: found 63800 intra-atom interactions NBONDS: found 63757 intra-atom interactions NBONDS: found 63746 intra-atom interactions NBONDS: found 63696 intra-atom interactions NBONDS: found 63705 intra-atom interactions --------------- step= 23500 at 11.75000 ps -------------------------------- | E(kin)+E(total)=972.201 E(kin)=580.300 temperature=287.563 | | Etotal =391.901 grad(E)=70.383 E(BOND)=223.017 E(ANGL)=367.561 | | E(DIHE)=0.000 E(IMPR)=107.345 E(VDW )=-263.397 E(ELEC)=-126.903 | | E(CDIH)=5.321 E(NOE )=61.499 E(PLAN)=17.458 | ------------------------------------------------------------------------------- NBONDS: found 63696 intra-atom interactions NBONDS: found 63766 intra-atom interactions NBONDS: found 63857 intra-atom interactions NBONDS: found 63897 intra-atom interactions NBONDS: found 63971 intra-atom interactions NBONDS: found 64081 intra-atom interactions NBONDS: found 64209 intra-atom interactions NBONDS: found 64292 intra-atom interactions --------------- step= 23750 at 11.87500 ps -------------------------------- | E(kin)+E(total)=973.929 E(kin)=621.070 temperature=307.766 | | Etotal =352.859 grad(E)=68.518 E(BOND)=217.040 E(ANGL)=345.576 | | E(DIHE)=0.000 E(IMPR)=100.334 E(VDW )=-261.178 E(ELEC)=-135.168 | | E(CDIH)=3.976 E(NOE )=65.285 E(PLAN)=16.995 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 64354 intra-atom interactions NBONDS: found 64332 intra-atom interactions NBONDS: found 64356 intra-atom interactions NBONDS: found 64358 intra-atom interactions NBONDS: found 64378 intra-atom interactions NBONDS: found 64455 intra-atom interactions NBONDS: found 64481 intra-atom interactions NBONDS: found 64478 intra-atom interactions --------------- step= 24000 at 12.00000 ps -------------------------------- | E(kin)+E(total)=966.538 E(kin)=623.824 temperature=309.131 | | Etotal =342.713 grad(E)=66.783 E(BOND)=215.063 E(ANGL)=358.402 | | E(DIHE)=0.000 E(IMPR)=81.627 E(VDW )=-259.800 E(ELEC)=-127.325 | | E(CDIH)=4.037 E(NOE )=58.929 E(PLAN)=11.781 | ------------------------------------------------------------------------------- NBONDS: found 64542 intra-atom interactions NBONDS: found 64564 intra-atom interactions NBONDS: found 64572 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart NBONDS: found 64526 intra-atom interactions NBONDS: found 64541 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 64483 intra-atom interactions NBONDS: found 64426 intra-atom interactions NBONDS: found 64355 intra-atom interactions --------------- step= 24250 at 12.12500 ps -------------------------------- | E(kin)+E(total)=964.120 E(kin)=599.071 temperature=296.865 | | Etotal =365.049 grad(E)=69.025 E(BOND)=195.830 E(ANGL)=385.954 | | E(DIHE)=0.000 E(IMPR)=88.149 E(VDW )=-247.989 E(ELEC)=-135.153 | | E(CDIH)=1.089 E(NOE )=60.953 E(PLAN)=16.216 | ------------------------------------------------------------------------------- NBONDS: found 64303 intra-atom interactions NBONDS: found 64283 intra-atom interactions NBONDS: found 64285 intra-atom interactions NBONDS: found 64378 intra-atom interactions NBONDS: found 64411 intra-atom interactions NBONDS: found 64416 intra-atom interactions NBONDS: found 64463 intra-atom interactions NBONDS: found 64524 intra-atom interactions --------------- step= 24500 at 12.25000 ps -------------------------------- | E(kin)+E(total)=970.874 E(kin)=605.739 temperature=300.169 | | Etotal =365.135 grad(E)=67.943 E(BOND)=216.691 E(ANGL)=359.044 | | E(DIHE)=0.000 E(IMPR)=97.545 E(VDW )=-261.109 E(ELEC)=-136.714 | | E(CDIH)=3.140 E(NOE )=67.813 E(PLAN)=18.724 | ------------------------------------------------------------------------------- NBONDS: found 64502 intra-atom interactions NBONDS: found 64503 intra-atom interactions NBONDS: found 64601 intra-atom interactions NBONDS: found 64633 intra-atom interactions NBONDS: found 64633 intra-atom interactions NBONDS: found 64634 intra-atom interactions NBONDS: found 64602 intra-atom interactions NBONDS: found 64644 intra-atom interactions NBONDS: found 64678 intra-atom interactions NBONDS: found 64655 intra-atom interactions NBONDS: found 64675 intra-atom interactions --------------- step= 24750 at 12.37500 ps -------------------------------- | E(kin)+E(total)=990.437 E(kin)=622.733 temperature=308.590 | | Etotal =367.704 grad(E)=66.815 E(BOND)=213.557 E(ANGL)=364.346 | | E(DIHE)=0.000 E(IMPR)=97.144 E(VDW )=-259.039 E(ELEC)=-131.075 | | E(CDIH)=5.427 E(NOE )=61.859 E(PLAN)=15.484 | ------------------------------------------------------------------------------- NBONDS: found 64667 intra-atom interactions NBONDS: found 64644 intra-atom interactions NBONDS: found 64618 intra-atom interactions NBONDS: found 64605 intra-atom interactions NBONDS: found 64603 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.50 A apart NBONDS: found 64556 intra-atom interactions NBONDS: found 64493 intra-atom interactions NBONDS: found 64471 intra-atom interactions NBONDS: found 64434 intra-atom interactions NBONDS: found 64390 intra-atom interactions NBONDS: found 64372 intra-atom interactions --------------- step= 25000 at 12.50000 ps -------------------------------- | E(kin)+E(total)=971.789 E(kin)=598.839 temperature=296.750 | | Etotal =372.950 grad(E)=67.828 E(BOND)=214.838 E(ANGL)=367.034 | | E(DIHE)=0.000 E(IMPR)=84.813 E(VDW )=-259.180 E(ELEC)=-127.984 | | E(CDIH)=2.522 E(NOE )=74.421 E(PLAN)=16.487 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=972.142 E(kin)=605.552 temperature=300.076 | | Etotal =366.590 grad(E)=67.978 E(BOND)=217.471 E(ANGL)=355.887 | | E(DIHE)=0.000 E(IMPR)=95.502 E(VDW )=-256.002 E(ELEC)=-129.542 | | E(CDIH)=3.785 E(NOE )=63.544 E(PLAN)=15.945 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.081 E(kin)=12.844 temperature=6.365 | | Etotal =14.927 grad(E)=1.762 E(BOND)=9.884 E(ANGL)=11.900 | | E(DIHE)=0.000 E(IMPR)=7.495 E(VDW )=5.556 E(ELEC)=4.564 | | E(CDIH)=1.701 E(NOE )=6.302 E(PLAN)=1.812 | ------------------------------------------------------------------------------- --------------- averages for last 25000 steps ----------------------------- | E(kin)+E(total)=968.278 E(kin)=605.267 temperature=299.935 | | Etotal =363.011 grad(E)=67.931 E(BOND)=214.205 E(ANGL)=352.298 | | E(DIHE)=0.000 E(IMPR)=95.913 E(VDW )=-256.579 E(ELEC)=-131.300 | | E(CDIH)=4.464 E(NOE )=68.363 E(PLAN)=15.646 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 25000 steps ----------------------- | E(kin)+E(total)=16.664 E(kin)=13.977 temperature=6.926 | | Etotal =17.962 grad(E)=1.790 E(BOND)=11.326 E(ANGL)=13.873 | | E(DIHE)=0.000 E(IMPR)=7.274 E(VDW )=6.406 E(ELEC)=5.811 | | E(CDIH)=2.149 E(NOE )=8.163 E(PLAN)=2.007 | ------------------------------------------------------------------------------- NBONDS: found 64376 intra-atom interactions NBONDS: found 64321 intra-atom interactions NBONDS: found 64337 intra-atom interactions NBONDS: found 64313 intra-atom interactions NBONDS: found 64351 intra-atom interactions NBONDS: found 64341 intra-atom interactions NBONDS: found 64360 intra-atom interactions NBONDS: found 64364 intra-atom interactions NBONDS: found 64301 intra-atom interactions NBONDS: found 64309 intra-atom interactions --------------- step= 25250 at 12.62500 ps -------------------------------- | E(kin)+E(total)=973.673 E(kin)=606.559 temperature=300.575 | | Etotal =367.114 grad(E)=66.860 E(BOND)=217.689 E(ANGL)=372.148 | | E(DIHE)=0.000 E(IMPR)=86.741 E(VDW )=-251.337 E(ELEC)=-131.735 | | E(CDIH)=1.420 E(NOE )=59.474 E(PLAN)=12.715 | ------------------------------------------------------------------------------- NBONDS: found 64212 intra-atom interactions NBONDS: found 64188 intra-atom interactions NBONDS: found 64066 intra-atom interactions NBONDS: found 64011 intra-atom interactions NBONDS: found 63962 intra-atom interactions NBONDS: found 63918 intra-atom interactions NBONDS: found 63842 intra-atom interactions NBONDS: found 63843 intra-atom interactions NBONDS: found 63881 intra-atom interactions --------------- step= 25500 at 12.75000 ps -------------------------------- | E(kin)+E(total)=984.734 E(kin)=619.902 temperature=307.187 | | Etotal =364.832 grad(E)=68.771 E(BOND)=214.564 E(ANGL)=358.583 | | E(DIHE)=0.000 E(IMPR)=92.882 E(VDW )=-249.320 E(ELEC)=-132.595 | | E(CDIH)=2.769 E(NOE )=59.871 E(PLAN)=18.076 | ------------------------------------------------------------------------------- NBONDS: found 63864 intra-atom interactions NBONDS: found 63893 intra-atom interactions NBONDS: found 63916 intra-atom interactions NBONDS: found 63893 intra-atom interactions NBONDS: found 63928 intra-atom interactions NBONDS: found 63897 intra-atom interactions NBONDS: found 63870 intra-atom interactions NBONDS: found 63855 intra-atom interactions NBONDS: found 63811 intra-atom interactions --------------- step= 25750 at 12.87500 ps -------------------------------- | E(kin)+E(total)=979.622 E(kin)=616.552 temperature=305.528 | | Etotal =363.070 grad(E)=67.983 E(BOND)=215.085 E(ANGL)=356.449 | | E(DIHE)=0.000 E(IMPR)=87.158 E(VDW )=-250.536 E(ELEC)=-131.740 | | E(CDIH)=6.372 E(NOE )=64.780 E(PLAN)=15.502 | ------------------------------------------------------------------------------- NBONDS: found 63822 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart NBONDS: found 63765 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 63700 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 63699 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 63722 intra-atom interactions NBONDS: found 63718 intra-atom interactions NBONDS: found 63692 intra-atom interactions NBONDS: found 63672 intra-atom interactions --------------- step= 26000 at 13.00000 ps -------------------------------- | E(kin)+E(total)=970.436 E(kin)=615.108 temperature=304.812 | | Etotal =355.328 grad(E)=66.452 E(BOND)=187.770 E(ANGL)=355.507 | | E(DIHE)=0.000 E(IMPR)=104.402 E(VDW )=-240.981 E(ELEC)=-122.031 | | E(CDIH)=2.027 E(NOE )=49.937 E(PLAN)=18.696 | ------------------------------------------------------------------------------- NBONDS: found 63713 intra-atom interactions NBONDS: found 63771 intra-atom interactions NBONDS: found 63795 intra-atom interactions NBONDS: found 63858 intra-atom interactions NBONDS: found 63992 intra-atom interactions NBONDS: found 64047 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart NBONDS: found 64078 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 64023 intra-atom interactions --------------- step= 26250 at 13.12500 ps -------------------------------- | E(kin)+E(total)=967.796 E(kin)=600.255 temperature=297.452 | | Etotal =367.541 grad(E)=68.777 E(BOND)=225.343 E(ANGL)=344.590 | | E(DIHE)=0.000 E(IMPR)=107.800 E(VDW )=-252.414 E(ELEC)=-131.784 | | E(CDIH)=4.848 E(NOE )=54.236 E(PLAN)=14.921 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 64071 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.37 A apart NBONDS: found 64065 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 64094 intra-atom interactions NBONDS: found 64094 intra-atom interactions NBONDS: found 64058 intra-atom interactions NBONDS: found 64077 intra-atom interactions NBONDS: found 64011 intra-atom interactions --------------- step= 26500 at 13.25000 ps -------------------------------- | E(kin)+E(total)=983.900 E(kin)=605.865 temperature=300.231 | | Etotal =378.036 grad(E)=65.336 E(BOND)=209.817 E(ANGL)=381.406 | | E(DIHE)=0.000 E(IMPR)=82.833 E(VDW )=-242.214 E(ELEC)=-137.009 | | E(CDIH)=4.798 E(NOE )=62.353 E(PLAN)=16.051 | ------------------------------------------------------------------------------- NBONDS: found 63936 intra-atom interactions NBONDS: found 63844 intra-atom interactions NBONDS: found 63781 intra-atom interactions NBONDS: found 63750 intra-atom interactions NBONDS: found 63743 intra-atom interactions NBONDS: found 63791 intra-atom interactions NBONDS: found 63835 intra-atom interactions --------------- step= 26750 at 13.37500 ps -------------------------------- | E(kin)+E(total)=963.162 E(kin)=615.195 temperature=304.855 | | Etotal =347.966 grad(E)=68.512 E(BOND)=212.224 E(ANGL)=341.264 | | E(DIHE)=0.000 E(IMPR)=87.662 E(VDW )=-243.972 E(ELEC)=-138.878 | | E(CDIH)=8.716 E(NOE )=65.421 E(PLAN)=15.531 | ------------------------------------------------------------------------------- NBONDS: found 63859 intra-atom interactions NBONDS: found 63850 intra-atom interactions NBONDS: found 63979 intra-atom interactions NBONDS: found 64006 intra-atom interactions NBONDS: found 63997 intra-atom interactions NBONDS: found 63986 intra-atom interactions NBONDS: found 64019 intra-atom interactions --------------- step= 27000 at 13.50000 ps -------------------------------- | E(kin)+E(total)=972.056 E(kin)=592.917 temperature=293.815 | | Etotal =379.139 grad(E)=69.820 E(BOND)=207.311 E(ANGL)=372.803 | | E(DIHE)=0.000 E(IMPR)=92.029 E(VDW )=-260.285 E(ELEC)=-125.868 | | E(CDIH)=3.218 E(NOE )=73.248 E(PLAN)=16.682 | ------------------------------------------------------------------------------- NBONDS: found 64032 intra-atom interactions NBONDS: found 64103 intra-atom interactions NBONDS: found 64098 intra-atom interactions NBONDS: found 64092 intra-atom interactions NBONDS: found 64089 intra-atom interactions NBONDS: found 64032 intra-atom interactions NBONDS: found 63995 intra-atom interactions --------------- step= 27250 at 13.62500 ps -------------------------------- | E(kin)+E(total)=982.064 E(kin)=594.557 temperature=294.628 | | Etotal =387.507 grad(E)=67.343 E(BOND)=224.422 E(ANGL)=373.233 | | E(DIHE)=0.000 E(IMPR)=85.177 E(VDW )=-257.675 E(ELEC)=-125.341 | | E(CDIH)=5.360 E(NOE )=65.345 E(PLAN)=16.986 | ------------------------------------------------------------------------------- NBONDS: found 63963 intra-atom interactions NBONDS: found 63885 intra-atom interactions NBONDS: found 63910 intra-atom interactions NBONDS: found 63918 intra-atom interactions NBONDS: found 63952 intra-atom interactions NBONDS: found 64076 intra-atom interactions NBONDS: found 64141 intra-atom interactions NBONDS: found 64183 intra-atom interactions NBONDS: found 64241 intra-atom interactions --------------- step= 27500 at 13.75000 ps -------------------------------- | E(kin)+E(total)=969.685 E(kin)=598.545 temperature=296.604 | | Etotal =371.140 grad(E)=66.797 E(BOND)=230.000 E(ANGL)=356.855 | | E(DIHE)=0.000 E(IMPR)=85.210 E(VDW )=-266.501 E(ELEC)=-125.658 | | E(CDIH)=4.039 E(NOE )=69.896 E(PLAN)=17.300 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=975.364 E(kin)=605.512 temperature=300.057 | | Etotal =369.852 grad(E)=68.594 E(BOND)=218.388 E(ANGL)=356.125 | | E(DIHE)=0.000 E(IMPR)=95.132 E(VDW )=-253.405 E(ELEC)=-130.218 | | E(CDIH)=3.961 E(NOE )=64.224 E(PLAN)=15.645 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=7.862 E(kin)=12.790 temperature=6.338 | | Etotal =14.740 grad(E)=1.822 E(BOND)=9.961 E(ANGL)=11.966 | | E(DIHE)=0.000 E(IMPR)=7.099 E(VDW )=7.120 E(ELEC)=4.322 | | E(CDIH)=1.946 E(NOE )=6.818 E(PLAN)=1.980 | ------------------------------------------------------------------------------- --------------- averages for last 27500 steps ----------------------------- | E(kin)+E(total)=968.922 E(kin)=605.290 temperature=299.946 | | Etotal =363.633 grad(E)=67.991 E(BOND)=214.585 E(ANGL)=352.646 | | E(DIHE)=0.000 E(IMPR)=95.842 E(VDW )=-256.290 E(ELEC)=-131.201 | | E(CDIH)=4.418 E(NOE )=67.987 E(PLAN)=15.646 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 27500 steps ----------------------- | E(kin)+E(total)=16.193 E(kin)=13.874 temperature=6.875 | | Etotal =17.803 grad(E)=1.803 E(BOND)=11.273 E(ANGL)=13.754 | | E(DIHE)=0.000 E(IMPR)=7.261 E(VDW )=6.538 E(ELEC)=5.700 | | E(CDIH)=2.136 E(NOE )=8.137 E(PLAN)=2.004 | ------------------------------------------------------------------------------- NBONDS: found 64259 intra-atom interactions NBONDS: found 64316 intra-atom interactions NBONDS: found 64369 intra-atom interactions NBONDS: found 64402 intra-atom interactions NBONDS: found 64464 intra-atom interactions NBONDS: found 64468 intra-atom interactions NBONDS: found 64452 intra-atom interactions NBONDS: found 64411 intra-atom interactions --------------- step= 27750 at 13.87500 ps -------------------------------- | E(kin)+E(total)=968.714 E(kin)=597.572 temperature=296.122 | | Etotal =371.142 grad(E)=70.862 E(BOND)=227.428 E(ANGL)=354.942 | | E(DIHE)=0.000 E(IMPR)=102.652 E(VDW )=-268.170 E(ELEC)=-128.493 | | E(CDIH)=5.821 E(NOE )=61.988 E(PLAN)=14.974 | ------------------------------------------------------------------------------- NBONDS: found 64372 intra-atom interactions NBONDS: found 64360 intra-atom interactions NBONDS: found 64275 intra-atom interactions NBONDS: found 64294 intra-atom interactions NBONDS: found 64371 intra-atom interactions NBONDS: found 64435 intra-atom interactions NBONDS: found 64451 intra-atom interactions --------------- step= 28000 at 14.00000 ps -------------------------------- | E(kin)+E(total)=965.122 E(kin)=605.182 temperature=299.893 | | Etotal =359.940 grad(E)=66.877 E(BOND)=214.565 E(ANGL)=361.599 | | E(DIHE)=0.000 E(IMPR)=91.718 E(VDW )=-257.954 E(ELEC)=-132.250 | | E(CDIH)=8.667 E(NOE )=60.959 E(PLAN)=12.635 | ------------------------------------------------------------------------------- NBONDS: found 64500 intra-atom interactions NBONDS: found 64530 intra-atom interactions NBONDS: found 64513 intra-atom interactions NBONDS: found 64403 intra-atom interactions NBONDS: found 64291 intra-atom interactions NBONDS: found 64211 intra-atom interactions NBONDS: found 64126 intra-atom interactions --------------- step= 28250 at 14.12500 ps -------------------------------- | E(kin)+E(total)=978.271 E(kin)=614.502 temperature=304.512 | | Etotal =363.769 grad(E)=69.336 E(BOND)=205.715 E(ANGL)=357.770 | | E(DIHE)=0.000 E(IMPR)=120.815 E(VDW )=-256.714 E(ELEC)=-137.579 | | E(CDIH)=3.631 E(NOE )=58.156 E(PLAN)=11.975 | ------------------------------------------------------------------------------- NBONDS: found 64009 intra-atom interactions NBONDS: found 63916 intra-atom interactions NBONDS: found 63868 intra-atom interactions NBONDS: found 63743 intra-atom interactions NBONDS: found 63683 intra-atom interactions NBONDS: found 63548 intra-atom interactions NBONDS: found 63497 intra-atom interactions --------------- step= 28500 at 14.25000 ps -------------------------------- | E(kin)+E(total)=962.790 E(kin)=605.891 temperature=300.244 | | Etotal =356.900 grad(E)=68.447 E(BOND)=212.102 E(ANGL)=351.249 | | E(DIHE)=0.000 E(IMPR)=97.027 E(VDW )=-258.934 E(ELEC)=-134.588 | | E(CDIH)=1.685 E(NOE )=72.129 E(PLAN)=16.228 | ------------------------------------------------------------------------------- NBONDS: found 63493 intra-atom interactions NBONDS: found 63462 intra-atom interactions NBONDS: found 63441 intra-atom interactions NBONDS: found 63418 intra-atom interactions NBONDS: found 63429 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.49 A apart NBONDS: found 63480 intra-atom interactions NBONDS: found 63476 intra-atom interactions NBONDS: found 63477 intra-atom interactions NBONDS: found 63454 intra-atom interactions --------------- step= 28750 at 14.37500 ps -------------------------------- | E(kin)+E(total)=980.901 E(kin)=603.514 temperature=299.066 | | Etotal =377.387 grad(E)=70.655 E(BOND)=238.118 E(ANGL)=343.366 | | E(DIHE)=0.000 E(IMPR)=98.605 E(VDW )=-251.743 E(ELEC)=-135.573 | | E(CDIH)=2.382 E(NOE )=63.286 E(PLAN)=18.946 | ------------------------------------------------------------------------------- NBONDS: found 63411 intra-atom interactions NBONDS: found 63402 intra-atom interactions NBONDS: found 63428 intra-atom interactions NBONDS: found 63403 intra-atom interactions NBONDS: found 63406 intra-atom interactions NBONDS: found 63433 intra-atom interactions NBONDS: found 63355 intra-atom interactions NBONDS: found 63357 intra-atom interactions --------------- step= 29000 at 14.50000 ps -------------------------------- | E(kin)+E(total)=972.950 E(kin)=616.671 temperature=305.586 | | Etotal =356.279 grad(E)=65.578 E(BOND)=213.369 E(ANGL)=354.014 | | E(DIHE)=0.000 E(IMPR)=87.782 E(VDW )=-264.244 E(ELEC)=-127.459 | | E(CDIH)=4.465 E(NOE )=71.298 E(PLAN)=17.054 | ------------------------------------------------------------------------------- NBONDS: found 63375 intra-atom interactions NBONDS: found 63346 intra-atom interactions NBONDS: found 63355 intra-atom interactions NBONDS: found 63378 intra-atom interactions NBONDS: found 63472 intra-atom interactions NBONDS: found 63532 intra-atom interactions NBONDS: found 63612 intra-atom interactions --------------- step= 29250 at 14.62500 ps -------------------------------- | E(kin)+E(total)=976.561 E(kin)=601.185 temperature=297.912 | | Etotal =375.376 grad(E)=71.247 E(BOND)=217.268 E(ANGL)=368.567 | | E(DIHE)=0.000 E(IMPR)=92.665 E(VDW )=-258.502 E(ELEC)=-133.561 | | E(CDIH)=6.300 E(NOE )=68.496 E(PLAN)=14.143 | ------------------------------------------------------------------------------- NBONDS: found 63742 intra-atom interactions NBONDS: found 63793 intra-atom interactions NBONDS: found 63779 intra-atom interactions NBONDS: found 63773 intra-atom interactions NBONDS: found 63731 intra-atom interactions NBONDS: found 63743 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.47 A apart NBONDS: found 63800 intra-atom interactions NBONDS: found 63807 intra-atom interactions --------------- step= 29500 at 14.75000 ps -------------------------------- | E(kin)+E(total)=965.711 E(kin)=625.726 temperature=310.074 | | Etotal =339.984 grad(E)=66.056 E(BOND)=214.888 E(ANGL)=345.524 | | E(DIHE)=0.000 E(IMPR)=77.163 E(VDW )=-254.221 E(ELEC)=-125.519 | | E(CDIH)=4.103 E(NOE )=64.459 E(PLAN)=13.587 | ------------------------------------------------------------------------------- NBONDS: found 63797 intra-atom interactions NBONDS: found 63892 intra-atom interactions NBONDS: found 63940 intra-atom interactions NBONDS: found 64012 intra-atom interactions NBONDS: found 64124 intra-atom interactions NBONDS: found 64140 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.49 A apart NBONDS: found 64181 intra-atom interactions NBONDS: found 64245 intra-atom interactions NBONDS: found 64296 intra-atom interactions --------------- step= 29750 at 14.87500 ps -------------------------------- | E(kin)+E(total)=963.812 E(kin)=604.550 temperature=299.580 | | Etotal =359.262 grad(E)=72.597 E(BOND)=232.184 E(ANGL)=359.859 | | E(DIHE)=0.000 E(IMPR)=96.480 E(VDW )=-263.738 E(ELEC)=-139.469 | | E(CDIH)=5.419 E(NOE )=53.761 E(PLAN)=14.766 | ------------------------------------------------------------------------------- NBONDS: found 64326 intra-atom interactions NBONDS: found 64450 intra-atom interactions NBONDS: found 64486 intra-atom interactions NBONDS: found 64485 intra-atom interactions NBONDS: found 64552 intra-atom interactions NBONDS: found 64592 intra-atom interactions NBONDS: found 64702 intra-atom interactions NBONDS: found 64658 intra-atom interactions --------------- step= 30000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=964.732 E(kin)=590.921 temperature=292.826 | | Etotal =373.811 grad(E)=68.708 E(BOND)=228.096 E(ANGL)=339.910 | | E(DIHE)=0.000 E(IMPR)=97.449 E(VDW )=-256.215 E(ELEC)=-131.565 | | E(CDIH)=7.648 E(NOE )=74.729 E(PLAN)=13.758 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=968.429 E(kin)=605.532 temperature=300.067 | | Etotal =362.897 grad(E)=68.629 E(BOND)=220.502 E(ANGL)=350.831 | | E(DIHE)=0.000 E(IMPR)=95.487 E(VDW )=-257.232 E(ELEC)=-132.846 | | E(CDIH)=4.167 E(NOE )=66.428 E(PLAN)=15.561 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.036 E(kin)=13.277 temperature=6.579 | | Etotal =15.252 grad(E)=1.942 E(BOND)=9.958 E(ANGL)=12.114 | | E(DIHE)=0.000 E(IMPR)=7.821 E(VDW )=5.934 E(ELEC)=4.829 | | E(CDIH)=1.866 E(NOE )=6.436 E(PLAN)=1.740 | ------------------------------------------------------------------------------- --------------- averages for last 30000 steps ----------------------------- | E(kin)+E(total)=968.881 E(kin)=605.310 temperature=299.956 | | Etotal =363.571 grad(E)=68.044 E(BOND)=215.078 E(ANGL)=352.495 | | E(DIHE)=0.000 E(IMPR)=95.812 E(VDW )=-256.369 E(ELEC)=-131.338 | | E(CDIH)=4.397 E(NOE )=67.857 E(PLAN)=15.639 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 30000 steps ----------------------- | E(kin)+E(total)=15.676 E(kin)=13.825 temperature=6.851 | | Etotal =17.605 grad(E)=1.824 E(BOND)=11.288 E(ANGL)=13.634 | | E(DIHE)=0.000 E(IMPR)=7.310 E(VDW )=6.495 E(ELEC)=5.651 | | E(CDIH)=2.116 E(NOE )=8.021 E(PLAN)=1.984 | ------------------------------------------------------------------------------- NBONDS: found 64592 intra-atom interactions NBONDS: found 64563 intra-atom interactions NBONDS: found 64557 intra-atom interactions NBONDS: found 64482 intra-atom interactions NBONDS: found 64435 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H5''" only 1.50 A apart NBONDS: found 64356 intra-atom interactions NBONDS: found 64322 intra-atom interactions NBONDS: found 64318 intra-atom interactions --------------- step= 30250 at 15.12500 ps -------------------------------- | E(kin)+E(total)=972.864 E(kin)=608.294 temperature=301.435 | | Etotal =364.570 grad(E)=68.626 E(BOND)=222.833 E(ANGL)=348.742 | | E(DIHE)=0.000 E(IMPR)=101.663 E(VDW )=-260.923 E(ELEC)=-126.798 | | E(CDIH)=4.492 E(NOE )=59.567 E(PLAN)=14.994 | ------------------------------------------------------------------------------- NBONDS: found 64280 intra-atom interactions NBONDS: found 64328 intra-atom interactions NBONDS: found 64369 intra-atom interactions NBONDS: found 64356 intra-atom interactions NBONDS: found 64415 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.47 A apart NBONDS: found 64460 intra-atom interactions NBONDS: found 64474 intra-atom interactions NBONDS: found 64436 intra-atom interactions NBONDS: found 64450 intra-atom interactions NBONDS: found 64485 intra-atom interactions NBONDS: found 64460 intra-atom interactions --------------- step= 30500 at 15.25000 ps -------------------------------- | E(kin)+E(total)=977.127 E(kin)=605.412 temperature=300.007 | | Etotal =371.715 grad(E)=70.294 E(BOND)=223.481 E(ANGL)=341.362 | | E(DIHE)=0.000 E(IMPR)=100.904 E(VDW )=-265.308 E(ELEC)=-131.138 | | E(CDIH)=9.773 E(NOE )=76.992 E(PLAN)=15.648 | ------------------------------------------------------------------------------- NBONDS: found 64442 intra-atom interactions NBONDS: found 64433 intra-atom interactions NBONDS: found 64429 intra-atom interactions NBONDS: found 64313 intra-atom interactions NBONDS: found 64288 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.49 A apart NBONDS: found 64251 intra-atom interactions NBONDS: found 64222 intra-atom interactions NBONDS: found 64202 intra-atom interactions NBONDS: found 64185 intra-atom interactions NBONDS: found 64174 intra-atom interactions NBONDS: found 64158 intra-atom interactions NBONDS: found 64204 intra-atom interactions --------------- step= 30750 at 15.37500 ps -------------------------------- | E(kin)+E(total)=977.229 E(kin)=609.002 temperature=301.786 | | Etotal =368.227 grad(E)=67.546 E(BOND)=217.507 E(ANGL)=355.003 | | E(DIHE)=0.000 E(IMPR)=104.379 E(VDW )=-270.722 E(ELEC)=-130.399 | | E(CDIH)=5.582 E(NOE )=71.802 E(PLAN)=15.074 | ------------------------------------------------------------------------------- NBONDS: found 64181 intra-atom interactions NBONDS: found 64231 intra-atom interactions NBONDS: found 64288 intra-atom interactions NBONDS: found 64327 intra-atom interactions NBONDS: found 64364 intra-atom interactions NBONDS: found 64384 intra-atom interactions NBONDS: found 64377 intra-atom interactions NBONDS: found 64439 intra-atom interactions NBONDS: found 64423 intra-atom interactions NBONDS: found 64426 intra-atom interactions --------------- step= 31000 at 15.50000 ps -------------------------------- | E(kin)+E(total)=970.159 E(kin)=602.712 temperature=298.669 | | Etotal =367.447 grad(E)=68.348 E(BOND)=212.077 E(ANGL)=369.348 | | E(DIHE)=0.000 E(IMPR)=96.612 E(VDW )=-268.730 E(ELEC)=-124.250 | | E(CDIH)=3.411 E(NOE )=62.995 E(PLAN)=15.984 | ------------------------------------------------------------------------------- NBONDS: found 64403 intra-atom interactions NBONDS: found 64431 intra-atom interactions NBONDS: found 64454 intra-atom interactions NBONDS: found 64450 intra-atom interactions NBONDS: found 64437 intra-atom interactions NBONDS: found 64398 intra-atom interactions --------------- step= 31250 at 15.62500 ps -------------------------------- | E(kin)+E(total)=969.127 E(kin)=600.996 temperature=297.819 | | Etotal =368.132 grad(E)=70.520 E(BOND)=228.807 E(ANGL)=333.030 | | E(DIHE)=0.000 E(IMPR)=114.496 E(VDW )=-257.785 E(ELEC)=-133.951 | | E(CDIH)=4.693 E(NOE )=61.821 E(PLAN)=17.022 | ------------------------------------------------------------------------------- NBONDS: found 64327 intra-atom interactions NBONDS: found 64240 intra-atom interactions NBONDS: found 64242 intra-atom interactions NBONDS: found 64245 intra-atom interactions NBONDS: found 64294 intra-atom interactions NBONDS: found 64333 intra-atom interactions --------------- step= 31500 at 15.75000 ps -------------------------------- | E(kin)+E(total)=979.001 E(kin)=601.683 temperature=298.159 | | Etotal =377.317 grad(E)=75.823 E(BOND)=236.059 E(ANGL)=350.520 | | E(DIHE)=0.000 E(IMPR)=103.054 E(VDW )=-259.284 E(ELEC)=-133.613 | | E(CDIH)=4.780 E(NOE )=61.963 E(PLAN)=13.839 | ------------------------------------------------------------------------------- NBONDS: found 64301 intra-atom interactions NBONDS: found 64409 intra-atom interactions NBONDS: found 64437 intra-atom interactions NBONDS: found 64464 intra-atom interactions NBONDS: found 64611 intra-atom interactions NBONDS: found 64654 intra-atom interactions --------------- step= 31750 at 15.87500 ps -------------------------------- | E(kin)+E(total)=956.276 E(kin)=611.670 temperature=303.108 | | Etotal =344.605 grad(E)=71.177 E(BOND)=218.631 E(ANGL)=339.841 | | E(DIHE)=0.000 E(IMPR)=87.622 E(VDW )=-250.493 E(ELEC)=-138.282 | | E(CDIH)=5.562 E(NOE )=65.404 E(PLAN)=16.321 | ------------------------------------------------------------------------------- NBONDS: found 64648 intra-atom interactions NBONDS: found 64656 intra-atom interactions NBONDS: found 64659 intra-atom interactions NBONDS: found 64555 intra-atom interactions NBONDS: found 64574 intra-atom interactions NBONDS: found 64476 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart NBONDS: found 64457 intra-atom interactions --------------- step= 32000 at 16.00000 ps -------------------------------- | E(kin)+E(total)=975.936 E(kin)=603.926 temperature=299.271 | | Etotal =372.009 grad(E)=70.541 E(BOND)=225.056 E(ANGL)=365.322 | | E(DIHE)=0.000 E(IMPR)=90.986 E(VDW )=-260.187 E(ELEC)=-131.826 | | E(CDIH)=6.837 E(NOE )=60.321 E(PLAN)=15.501 | ------------------------------------------------------------------------------- NBONDS: found 64409 intra-atom interactions NBONDS: found 64434 intra-atom interactions NBONDS: found 64375 intra-atom interactions NBONDS: found 64315 intra-atom interactions NBONDS: found 64307 intra-atom interactions NBONDS: found 64257 intra-atom interactions NBONDS: found 64237 intra-atom interactions --------------- step= 32250 at 16.12500 ps -------------------------------- | E(kin)+E(total)=966.820 E(kin)=596.904 temperature=295.791 | | Etotal =369.916 grad(E)=72.544 E(BOND)=236.865 E(ANGL)=342.675 | | E(DIHE)=0.000 E(IMPR)=95.581 E(VDW )=-248.920 E(ELEC)=-130.222 | | E(CDIH)=4.740 E(NOE )=54.890 E(PLAN)=14.307 | ------------------------------------------------------------------------------- NBONDS: found 64188 intra-atom interactions NBONDS: found 64057 intra-atom interactions NBONDS: found 64016 intra-atom interactions NBONDS: found 63981 intra-atom interactions NBONDS: found 63882 intra-atom interactions NBONDS: found 63802 intra-atom interactions --------------- step= 32500 at 16.25000 ps -------------------------------- | E(kin)+E(total)=988.740 E(kin)=614.216 temperature=304.370 | | Etotal =374.524 grad(E)=72.974 E(BOND)=222.504 E(ANGL)=353.081 | | E(DIHE)=0.000 E(IMPR)=105.182 E(VDW )=-260.048 E(ELEC)=-123.751 | | E(CDIH)=4.599 E(NOE )=60.080 E(PLAN)=12.877 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=971.483 E(kin)=605.451 temperature=300.026 | | Etotal =366.032 grad(E)=70.038 E(BOND)=219.960 E(ANGL)=347.544 | | E(DIHE)=0.000 E(IMPR)=102.252 E(VDW )=-258.134 E(ELEC)=-131.499 | | E(CDIH)=4.585 E(NOE )=65.775 E(PLAN)=15.548 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.064 E(kin)=13.215 temperature=6.549 | | Etotal =15.859 grad(E)=2.305 E(BOND)=10.801 E(ANGL)=11.754 | | E(DIHE)=0.000 E(IMPR)=8.486 E(VDW )=6.392 E(ELEC)=4.260 | | E(CDIH)=2.058 E(NOE )=7.213 E(PLAN)=1.695 | ------------------------------------------------------------------------------- --------------- averages for last 32500 steps ----------------------------- | E(kin)+E(total)=969.081 E(kin)=605.321 temperature=299.962 | | Etotal =363.761 grad(E)=68.197 E(BOND)=215.454 E(ANGL)=352.114 | | E(DIHE)=0.000 E(IMPR)=96.308 E(VDW )=-256.505 E(ELEC)=-131.351 | | E(CDIH)=4.412 E(NOE )=67.697 E(PLAN)=15.632 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 32500 steps ----------------------- | E(kin)+E(total)=15.285 E(kin)=13.779 temperature=6.828 | | Etotal =17.490 grad(E)=1.939 E(BOND)=11.326 E(ANGL)=13.563 | | E(DIHE)=0.000 E(IMPR)=7.604 E(VDW )=6.504 E(ELEC)=5.557 | | E(CDIH)=2.112 E(NOE )=7.981 E(PLAN)=1.963 | ------------------------------------------------------------------------------- NBONDS: found 63797 intra-atom interactions NBONDS: found 63729 intra-atom interactions NBONDS: found 63732 intra-atom interactions NBONDS: found 63787 intra-atom interactions NBONDS: found 63802 intra-atom interactions NBONDS: found 63875 intra-atom interactions NBONDS: found 63899 intra-atom interactions NBONDS: found 63973 intra-atom interactions NBONDS: found 63976 intra-atom interactions NBONDS: found 63999 intra-atom interactions --------------- step= 32750 at 16.37500 ps -------------------------------- | E(kin)+E(total)=979.285 E(kin)=603.482 temperature=299.051 | | Etotal =375.803 grad(E)=72.590 E(BOND)=221.296 E(ANGL)=337.313 | | E(DIHE)=0.000 E(IMPR)=121.229 E(VDW )=-252.580 E(ELEC)=-136.612 | | E(CDIH)=3.503 E(NOE )=63.705 E(PLAN)=17.949 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.50 A apart NBONDS: found 64018 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart NBONDS: found 63962 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 63936 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart NBONDS: found 63930 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart NBONDS: found 63905 intra-atom interactions NBONDS: found 63833 intra-atom interactions NBONDS: found 63840 intra-atom interactions --------------- step= 33000 at 16.50000 ps -------------------------------- | E(kin)+E(total)=980.767 E(kin)=589.825 temperature=292.283 | | Etotal =390.942 grad(E)=74.691 E(BOND)=215.605 E(ANGL)=365.496 | | E(DIHE)=0.000 E(IMPR)=122.199 E(VDW )=-260.436 E(ELEC)=-132.589 | | E(CDIH)=2.463 E(NOE )=61.461 E(PLAN)=16.745 | ------------------------------------------------------------------------------- NBONDS: found 63776 intra-atom interactions NBONDS: found 63774 intra-atom interactions NBONDS: found 63752 intra-atom interactions NBONDS: found 63793 intra-atom interactions NBONDS: found 63870 intra-atom interactions NBONDS: found 63922 intra-atom interactions NBONDS: found 63981 intra-atom interactions NBONDS: found 64056 intra-atom interactions NBONDS: found 64080 intra-atom interactions NBONDS: found 64087 intra-atom interactions --------------- step= 33250 at 16.62500 ps -------------------------------- | E(kin)+E(total)=981.250 E(kin)=578.303 temperature=286.573 | | Etotal =402.947 grad(E)=74.265 E(BOND)=235.968 E(ANGL)=349.025 | | E(DIHE)=0.000 E(IMPR)=112.935 E(VDW )=-265.369 E(ELEC)=-125.097 | | E(CDIH)=4.265 E(NOE )=76.298 E(PLAN)=14.922 | ------------------------------------------------------------------------------- NBONDS: found 64107 intra-atom interactions NBONDS: found 64237 intra-atom interactions NBONDS: found 64215 intra-atom interactions NBONDS: found 64244 intra-atom interactions NBONDS: found 64289 intra-atom interactions NBONDS: found 64331 intra-atom interactions NBONDS: found 64369 intra-atom interactions NBONDS: found 64395 intra-atom interactions --------------- step= 33500 at 16.75000 ps -------------------------------- | E(kin)+E(total)=983.407 E(kin)=589.819 temperature=292.280 | | Etotal =393.588 grad(E)=68.230 E(BOND)=227.308 E(ANGL)=354.210 | | E(DIHE)=0.000 E(IMPR)=97.929 E(VDW )=-249.164 E(ELEC)=-129.581 | | E(CDIH)=6.053 E(NOE )=72.099 E(PLAN)=14.734 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 64353 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart NBONDS: found 64286 intra-atom interactions NBONDS: found 64188 intra-atom interactions NBONDS: found 64162 intra-atom interactions NBONDS: found 64087 intra-atom interactions NBONDS: found 64108 intra-atom interactions NBONDS: found 64114 intra-atom interactions --------------- step= 33750 at 16.87500 ps -------------------------------- | E(kin)+E(total)=981.281 E(kin)=612.450 temperature=303.495 | | Etotal =368.831 grad(E)=70.784 E(BOND)=223.774 E(ANGL)=341.767 | | E(DIHE)=0.000 E(IMPR)=106.081 E(VDW )=-256.520 E(ELEC)=-139.423 | | E(CDIH)=3.724 E(NOE )=74.224 E(PLAN)=15.204 | ------------------------------------------------------------------------------- NBONDS: found 64118 intra-atom interactions NBONDS: found 64147 intra-atom interactions NBONDS: found 64090 intra-atom interactions NBONDS: found 64125 intra-atom interactions NBONDS: found 64125 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 64100 intra-atom interactions NBONDS: found 64112 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.49 A apart NBONDS: found 64153 intra-atom interactions --------------- step= 34000 at 17.00000 ps -------------------------------- | E(kin)+E(total)=973.737 E(kin)=632.640 temperature=313.500 | | Etotal =341.097 grad(E)=67.358 E(BOND)=209.984 E(ANGL)=333.637 | | E(DIHE)=0.000 E(IMPR)=119.146 E(VDW )=-258.437 E(ELEC)=-140.824 | | E(CDIH)=2.737 E(NOE )=61.113 E(PLAN)=13.742 | ------------------------------------------------------------------------------- NBONDS: found 64176 intra-atom interactions NBONDS: found 64225 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 64293 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.50 A apart NBONDS: found 64236 intra-atom interactions NBONDS: found 64140 intra-atom interactions NBONDS: found 64064 intra-atom interactions NBONDS: found 64030 intra-atom interactions --------------- step= 34250 at 17.12500 ps -------------------------------- | E(kin)+E(total)=963.047 E(kin)=613.331 temperature=303.931 | | Etotal =349.716 grad(E)=67.732 E(BOND)=203.334 E(ANGL)=354.572 | | E(DIHE)=0.000 E(IMPR)=97.884 E(VDW )=-255.928 E(ELEC)=-130.261 | | E(CDIH)=3.528 E(NOE )=57.534 E(PLAN)=19.053 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 64040 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.38 A apart NBONDS: found 64061 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart NBONDS: found 64070 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 64115 intra-atom interactions NBONDS: found 64104 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart NBONDS: found 64158 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 64226 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.40 A apart NBONDS: found 64260 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.34 A apart NBONDS: found 64311 intra-atom interactions --------------- step= 34500 at 17.25000 ps -------------------------------- | E(kin)+E(total)=978.403 E(kin)=615.049 temperature=304.783 | | Etotal =363.354 grad(E)=69.745 E(BOND)=203.972 E(ANGL)=352.544 | | E(DIHE)=0.000 E(IMPR)=98.953 E(VDW )=-254.434 E(ELEC)=-128.711 | | E(CDIH)=8.611 E(NOE )=66.794 E(PLAN)=15.625 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart NBONDS: found 64393 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.39 A apart NBONDS: found 64387 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.42 A apart NBONDS: found 64461 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.47 A apart %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.49 A apart NBONDS: found 64477 intra-atom interactions NBONDS: found 64498 intra-atom interactions NBONDS: found 64557 intra-atom interactions NBONDS: found 64530 intra-atom interactions --------------- step= 34750 at 17.37500 ps -------------------------------- | E(kin)+E(total)=976.202 E(kin)=610.152 temperature=302.356 | | Etotal =366.050 grad(E)=70.860 E(BOND)=232.473 E(ANGL)=340.223 | | E(DIHE)=0.000 E(IMPR)=95.032 E(VDW )=-257.731 E(ELEC)=-127.630 | | E(CDIH)=2.986 E(NOE )=65.060 E(PLAN)=15.637 | ------------------------------------------------------------------------------- NBONDS: found 64525 intra-atom interactions NBONDS: found 64430 intra-atom interactions NBONDS: found 64383 intra-atom interactions NBONDS: found 64356 intra-atom interactions NBONDS: found 64309 intra-atom interactions NBONDS: found 64350 intra-atom interactions NBONDS: found 64385 intra-atom interactions NBONDS: found 64377 intra-atom interactions --------------- step= 35000 at 17.50000 ps -------------------------------- | E(kin)+E(total)=968.991 E(kin)=605.081 temperature=299.843 | | Etotal =363.910 grad(E)=70.179 E(BOND)=217.370 E(ANGL)=348.468 | | E(DIHE)=0.000 E(IMPR)=102.676 E(VDW )=-250.468 E(ELEC)=-136.192 | | E(CDIH)=1.858 E(NOE )=59.239 E(PLAN)=20.958 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=974.884 E(kin)=605.620 temperature=300.110 | | Etotal =369.264 grad(E)=71.284 E(BOND)=217.715 E(ANGL)=351.550 | | E(DIHE)=0.000 E(IMPR)=105.044 E(VDW )=-256.672 E(ELEC)=-132.593 | | E(CDIH)=3.847 E(NOE )=64.161 E(PLAN)=16.212 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.871 E(kin)=13.571 temperature=6.725 | | Etotal =16.245 grad(E)=2.489 E(BOND)=9.759 E(ANGL)=11.797 | | E(DIHE)=0.000 E(IMPR)=9.341 E(VDW )=6.154 E(ELEC)=4.489 | | E(CDIH)=1.698 E(NOE )=7.112 E(PLAN)=1.877 | ------------------------------------------------------------------------------- --------------- averages for last 35000 steps ----------------------------- | E(kin)+E(total)=969.496 E(kin)=605.342 temperature=299.972 | | Etotal =364.154 grad(E)=68.418 E(BOND)=215.615 E(ANGL)=352.074 | | E(DIHE)=0.000 E(IMPR)=96.932 E(VDW )=-256.517 E(ELEC)=-131.440 | | E(CDIH)=4.371 E(NOE )=67.444 E(PLAN)=15.673 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 35000 steps ----------------------- | E(kin)+E(total)=14.994 E(kin)=13.765 temperature=6.821 | | Etotal =17.461 grad(E)=2.137 E(BOND)=11.237 E(ANGL)=13.446 | | E(DIHE)=0.000 E(IMPR)=8.061 E(VDW )=6.480 E(ELEC)=5.497 | | E(CDIH)=2.090 E(NOE )=7.974 E(PLAN)=1.963 | ------------------------------------------------------------------------------- NBONDS: found 64402 intra-atom interactions NBONDS: found 64500 intra-atom interactions NBONDS: found 64583 intra-atom interactions NBONDS: found 64684 intra-atom interactions NBONDS: found 64778 intra-atom interactions NBONDS: found 64930 intra-atom interactions NBONDS: found 64994 intra-atom interactions NBONDS: found 65011 intra-atom interactions NBONDS: found 65018 intra-atom interactions --------------- step= 35250 at 17.62500 ps -------------------------------- | E(kin)+E(total)=981.679 E(kin)=612.701 temperature=303.619 | | Etotal =368.978 grad(E)=68.883 E(BOND)=216.664 E(ANGL)=343.560 | | E(DIHE)=0.000 E(IMPR)=114.914 E(VDW )=-253.547 E(ELEC)=-135.092 | | E(CDIH)=4.502 E(NOE )=60.286 E(PLAN)=17.691 | ------------------------------------------------------------------------------- NBONDS: found 65009 intra-atom interactions NBONDS: found 64998 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.50 A apart NBONDS: found 64919 intra-atom interactions NBONDS: found 64901 intra-atom interactions NBONDS: found 64823 intra-atom interactions NBONDS: found 64753 intra-atom interactions NBONDS: found 64735 intra-atom interactions NBONDS: found 64755 intra-atom interactions --------------- step= 35500 at 17.75000 ps -------------------------------- | E(kin)+E(total)=972.092 E(kin)=630.472 temperature=312.425 | | Etotal =341.620 grad(E)=72.050 E(BOND)=216.406 E(ANGL)=335.052 | | E(DIHE)=0.000 E(IMPR)=89.278 E(VDW )=-259.274 E(ELEC)=-128.368 | | E(CDIH)=6.973 E(NOE )=67.562 E(PLAN)=13.991 | ------------------------------------------------------------------------------- NBONDS: found 64700 intra-atom interactions NBONDS: found 64730 intra-atom interactions NBONDS: found 64711 intra-atom interactions NBONDS: found 64801 intra-atom interactions NBONDS: found 64762 intra-atom interactions NBONDS: found 64785 intra-atom interactions --------------- step= 35750 at 17.87500 ps -------------------------------- | E(kin)+E(total)=959.102 E(kin)=613.367 temperature=303.949 | | Etotal =345.735 grad(E)=65.069 E(BOND)=219.879 E(ANGL)=338.046 | | E(DIHE)=0.000 E(IMPR)=93.620 E(VDW )=-260.139 E(ELEC)=-129.785 | | E(CDIH)=1.609 E(NOE )=71.048 E(PLAN)=11.456 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.46 A apart NBONDS: found 64789 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.29 A apart NBONDS: found 65057 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.32 A apart NBONDS: found 65123 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.30 A apart NBONDS: found 65075 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.41 A apart NBONDS: found 65070 intra-atom interactions --------------- step= 36000 at 18.00000 ps -------------------------------- | E(kin)+E(total)=990.226 E(kin)=596.829 temperature=295.754 | | Etotal =393.397 grad(E)=73.569 E(BOND)=223.932 E(ANGL)=364.127 | | E(DIHE)=0.000 E(IMPR)=111.393 E(VDW )=-256.882 E(ELEC)=-128.988 | | E(CDIH)=6.260 E(NOE )=56.110 E(PLAN)=17.445 | ------------------------------------------------------------------------------- NBONDS: found 65021 intra-atom interactions NBONDS: found 65029 intra-atom interactions NBONDS: found 65083 intra-atom interactions %atoms "A -9 -URI -O5' " and "A -9 -URI -H6 " only 1.48 A apart NBONDS: found 65122 intra-atom interactions NBONDS: found 65104 intra-atom interactions NBONDS: found 65157 intra-atom interactions NBONDS: found 65184 intra-atom interactions --------------- step= 36250 at 18.12500 ps -------------------------------- | E(kin)+E(total)=968.663 E(kin)=596.644 temperature=295.662 | | Etotal =372.019 grad(E)=71.306 E(BOND)=236.889 E(ANGL)=338.861 | | E(DIHE)=0.000 E(IMPR)=105.394 E(VDW )=-255.086 E(ELEC)=-140.774 | | E(CDIH)=1.876 E(NOE )=67.135 E(PLAN)=17.724 | ------------------------------------------------------------------------------- NBONDS: found 65206 intra-atom interactions NBONDS: found 65213 intra-atom interactions NBONDS: found 65147 intra-atom interactions NBONDS: found 65078 intra-atom interactions NBONDS: found 65016 intra-atom interactions NBONDS: found 64961 intra-atom interactions NBONDS: found 64898 intra-atom interactions --------------- step= 36500 at 18.25000 ps -------------------------------- | E(kin)+E(total)=970.964 E(kin)=592.625 temperature=293.671 | | Etotal =378.339 grad(E)=72.030 E(BOND)=226.880 E(ANGL)=353.676 | | E(DIHE)=0.000 E(IMPR)=103.573 E(VDW )=-263.677 E(ELEC)=-128.641 | | E(CDIH)=4.215 E(NOE )=66.500 E(PLAN)=15.812 | ------------------------------------------------------------------------------- NBONDS: found 64915 intra-atom interactions NBONDS: found 64948 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.50 A apart NBONDS: found 64912 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart NBONDS: found 64917 intra-atom interactions %atoms "A -9 -URI -O5' " and "A -9 -URI -H6 " only 1.50 A apart %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.33 A apart NBONDS: found 64967 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.35 A apart NBONDS: found 64969 intra-atom interactions --------------- step= 36750 at 18.37500 ps -------------------------------- | E(kin)+E(total)=972.711 E(kin)=604.890 temperature=299.748 | | Etotal =367.821 grad(E)=71.170 E(BOND)=230.728 E(ANGL)=351.363 | | E(DIHE)=0.000 E(IMPR)=97.496 E(VDW )=-260.327 E(ELEC)=-134.303 | | E(CDIH)=3.337 E(NOE )=60.498 E(PLAN)=19.029 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.43 A apart %atoms "A -10 -CYT -O2' " and "A -11 -ADE -H5' " only 1.47 A apart NBONDS: found 64987 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.44 A apart NBONDS: found 65063 intra-atom interactions NBONDS: found 65114 intra-atom interactions NBONDS: found 65161 intra-atom interactions NBONDS: found 65154 intra-atom interactions NBONDS: found 65118 intra-atom interactions NBONDS: found 65127 intra-atom interactions NBONDS: found 65118 intra-atom interactions --------------- step= 37000 at 18.50000 ps -------------------------------- | E(kin)+E(total)=977.634 E(kin)=628.368 temperature=311.383 | | Etotal =349.266 grad(E)=69.250 E(BOND)=205.219 E(ANGL)=349.079 | | E(DIHE)=0.000 E(IMPR)=103.361 E(VDW )=-252.585 E(ELEC)=-135.704 | | E(CDIH)=0.971 E(NOE )=64.474 E(PLAN)=14.451 | ------------------------------------------------------------------------------- NBONDS: found 65045 intra-atom interactions NBONDS: found 64957 intra-atom interactions NBONDS: found 64928 intra-atom interactions NBONDS: found 64888 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H1' " only 1.48 A apart NBONDS: found 64886 intra-atom interactions NBONDS: found 64861 intra-atom interactions --------------- step= 37250 at 18.62500 ps -------------------------------- | E(kin)+E(total)=975.243 E(kin)=615.827 temperature=305.168 | | Etotal =359.417 grad(E)=71.541 E(BOND)=207.571 E(ANGL)=347.661 | | E(DIHE)=0.000 E(IMPR)=104.979 E(VDW )=-258.160 E(ELEC)=-130.670 | | E(CDIH)=5.106 E(NOE )=66.064 E(PLAN)=16.866 | ------------------------------------------------------------------------------- NBONDS: found 64887 intra-atom interactions NBONDS: found 64957 intra-atom interactions NBONDS: found 64998 intra-atom interactions NBONDS: found 64987 intra-atom interactions NBONDS: found 64995 intra-atom interactions NBONDS: found 65052 intra-atom interactions NBONDS: found 65075 intra-atom interactions NBONDS: found 65025 intra-atom interactions --------------- step= 37500 at 18.75000 ps -------------------------------- | E(kin)+E(total)=956.367 E(kin)=597.541 temperature=296.107 | | Etotal =358.826 grad(E)=68.335 E(BOND)=221.003 E(ANGL)=356.553 | | E(DIHE)=0.000 E(IMPR)=95.686 E(VDW )=-261.552 E(ELEC)=-135.279 | | E(CDIH)=8.287 E(NOE )=59.908 E(PLAN)=14.220 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=974.190 E(kin)=605.601 temperature=300.101 | | Etotal =368.589 grad(E)=71.329 E(BOND)=219.408 E(ANGL)=354.033 | | E(DIHE)=0.000 E(IMPR)=103.471 E(VDW )=-258.226 E(ELEC)=-132.733 | | E(CDIH)=4.151 E(NOE )=62.979 E(PLAN)=15.507 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.465 E(kin)=13.881 temperature=6.879 | | Etotal =16.397 grad(E)=2.689 E(BOND)=10.650 E(ANGL)=11.818 | | E(DIHE)=0.000 E(IMPR)=10.052 E(VDW )=6.454 E(ELEC)=3.378 | | E(CDIH)=1.989 E(NOE )=6.841 E(PLAN)=2.150 | ------------------------------------------------------------------------------- --------------- averages for last 37500 steps ----------------------------- | E(kin)+E(total)=969.809 E(kin)=605.359 temperature=299.981 | | Etotal =364.449 grad(E)=68.612 E(BOND)=215.868 E(ANGL)=352.205 | | E(DIHE)=0.000 E(IMPR)=97.368 E(VDW )=-256.631 E(ELEC)=-131.526 | | E(CDIH)=4.357 E(NOE )=67.147 E(PLAN)=15.662 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 37500 steps ----------------------- | E(kin)+E(total)=14.696 E(kin)=13.773 temperature=6.825 | | Etotal =17.427 grad(E)=2.296 E(BOND)=11.238 E(ANGL)=13.352 | | E(DIHE)=0.000 E(IMPR)=8.369 E(VDW )=6.492 E(ELEC)=5.391 | | E(CDIH)=2.085 E(NOE )=7.982 E(PLAN)=1.976 | ------------------------------------------------------------------------------- NBONDS: found 65035 intra-atom interactions NBONDS: found 65007 intra-atom interactions NBONDS: found 64969 intra-atom interactions NBONDS: found 65003 intra-atom interactions NBONDS: found 65039 intra-atom interactions NBONDS: found 65094 intra-atom interactions NBONDS: found 65121 intra-atom interactions --------------- step= 37750 at 18.87500 ps -------------------------------- | E(kin)+E(total)=973.221 E(kin)=618.923 temperature=306.702 | | Etotal =354.297 grad(E)=70.936 E(BOND)=205.097 E(ANGL)=341.899 | | E(DIHE)=0.000 E(IMPR)=112.070 E(VDW )=-252.166 E(ELEC)=-134.075 | | E(CDIH)=3.656 E(NOE )=62.768 E(PLAN)=15.049 | ------------------------------------------------------------------------------- NBONDS: found 65038 intra-atom interactions NBONDS: found 65028 intra-atom interactions NBONDS: found 64909 intra-atom interactions NBONDS: found 64847 intra-atom interactions NBONDS: found 64761 intra-atom interactions --------------- step= 38000 at 19.00000 ps -------------------------------- | E(kin)+E(total)=996.122 E(kin)=638.914 temperature=316.609 | | Etotal =357.207 grad(E)=73.995 E(BOND)=210.275 E(ANGL)=332.792 | | E(DIHE)=0.000 E(IMPR)=112.869 E(VDW )=-266.639 E(ELEC)=-127.425 | | E(CDIH)=4.304 E(NOE )=77.798 E(PLAN)=13.235 | ------------------------------------------------------------------------------- NBONDS: found 64739 intra-atom interactions NBONDS: found 64767 intra-atom interactions NBONDS: found 64824 intra-atom interactions NBONDS: found 64760 intra-atom interactions NBONDS: found 64657 intra-atom interactions --------------- step= 38250 at 19.12500 ps -------------------------------- | E(kin)+E(total)=974.006 E(kin)=594.451 temperature=294.575 | | Etotal =379.555 grad(E)=71.333 E(BOND)=208.195 E(ANGL)=356.478 | | E(DIHE)=0.000 E(IMPR)=119.610 E(VDW )=-261.135 E(ELEC)=-131.636 | | E(CDIH)=2.385 E(NOE )=70.842 E(PLAN)=14.815 | ------------------------------------------------------------------------------- NBONDS: found 64617 intra-atom interactions NBONDS: found 64680 intra-atom interactions NBONDS: found 64711 intra-atom interactions NBONDS: found 64694 intra-atom interactions NBONDS: found 64659 intra-atom interactions NBONDS: found 64706 intra-atom interactions NBONDS: found 64698 intra-atom interactions --------------- step= 38500 at 19.25000 ps -------------------------------- | E(kin)+E(total)=980.760 E(kin)=610.025 temperature=302.293 | | Etotal =370.735 grad(E)=66.478 E(BOND)=232.713 E(ANGL)=340.314 | | E(DIHE)=0.000 E(IMPR)=104.149 E(VDW )=-264.790 E(ELEC)=-131.760 | | E(CDIH)=5.069 E(NOE )=69.951 E(PLAN)=15.089 | ------------------------------------------------------------------------------- NBONDS: found 64667 intra-atom interactions NBONDS: found 64635 intra-atom interactions NBONDS: found 64527 intra-atom interactions NBONDS: found 64506 intra-atom interactions NBONDS: found 64432 intra-atom interactions NBONDS: found 64385 intra-atom interactions --------------- step= 38750 at 19.37500 ps -------------------------------- | E(kin)+E(total)=970.640 E(kin)=627.398 temperature=310.902 | | Etotal =343.242 grad(E)=68.842 E(BOND)=209.082 E(ANGL)=346.663 | | E(DIHE)=0.000 E(IMPR)=83.521 E(VDW )=-247.852 E(ELEC)=-128.104 | | E(CDIH)=2.774 E(NOE )=61.632 E(PLAN)=15.526 | ------------------------------------------------------------------------------- NBONDS: found 64421 intra-atom interactions NBONDS: found 64427 intra-atom interactions NBONDS: found 64378 intra-atom interactions NBONDS: found 64385 intra-atom interactions NBONDS: found 64302 intra-atom interactions NBONDS: found 64283 intra-atom interactions --------------- step= 39000 at 19.50000 ps -------------------------------- | E(kin)+E(total)=969.547 E(kin)=586.036 temperature=290.406 | | Etotal =383.510 grad(E)=73.798 E(BOND)=226.947 E(ANGL)=364.990 | | E(DIHE)=0.000 E(IMPR)=114.888 E(VDW )=-260.891 E(ELEC)=-136.566 | | E(CDIH)=5.114 E(NOE )=57.384 E(PLAN)=11.643 | ------------------------------------------------------------------------------- NBONDS: found 64259 intra-atom interactions NBONDS: found 64246 intra-atom interactions NBONDS: found 64291 intra-atom interactions NBONDS: found 64302 intra-atom interactions NBONDS: found 64365 intra-atom interactions --------------- step= 39250 at 19.62500 ps -------------------------------- | E(kin)+E(total)=970.969 E(kin)=601.604 temperature=298.120 | | Etotal =369.364 grad(E)=73.056 E(BOND)=232.991 E(ANGL)=338.988 | | E(DIHE)=0.000 E(IMPR)=105.887 E(VDW )=-244.893 E(ELEC)=-140.509 | | E(CDIH)=6.255 E(NOE )=55.026 E(PLAN)=15.620 | ------------------------------------------------------------------------------- NBONDS: found 64361 intra-atom interactions NBONDS: found 64323 intra-atom interactions NBONDS: found 64163 intra-atom interactions NBONDS: found 64004 intra-atom interactions NBONDS: found 63904 intra-atom interactions NBONDS: found 63826 intra-atom interactions --------------- step= 39500 at 19.75000 ps -------------------------------- | E(kin)+E(total)=975.315 E(kin)=622.721 temperature=308.584 | | Etotal =352.594 grad(E)=71.484 E(BOND)=203.663 E(ANGL)=352.333 | | E(DIHE)=0.000 E(IMPR)=102.429 E(VDW )=-250.569 E(ELEC)=-142.780 | | E(CDIH)=2.248 E(NOE )=69.525 E(PLAN)=15.745 | ------------------------------------------------------------------------------- NBONDS: found 63838 intra-atom interactions NBONDS: found 63756 intra-atom interactions NBONDS: found 63743 intra-atom interactions NBONDS: found 63806 intra-atom interactions NBONDS: found 63847 intra-atom interactions NBONDS: found 63891 intra-atom interactions NBONDS: found 63903 intra-atom interactions --------------- step= 39750 at 19.87500 ps -------------------------------- | E(kin)+E(total)=981.340 E(kin)=604.562 temperature=299.586 | | Etotal =376.778 grad(E)=67.673 E(BOND)=224.698 E(ANGL)=355.342 | | E(DIHE)=0.000 E(IMPR)=99.932 E(VDW )=-251.339 E(ELEC)=-136.299 | | E(CDIH)=4.917 E(NOE )=64.892 E(PLAN)=14.634 | ------------------------------------------------------------------------------- NBONDS: found 63977 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.48 A apart NBONDS: found 64004 intra-atom interactions NBONDS: found 64079 intra-atom interactions NBONDS: found 64098 intra-atom interactions NBONDS: found 64105 intra-atom interactions NBONDS: found 64142 intra-atom interactions NBONDS: found 64189 intra-atom interactions NBONDS: found 64217 intra-atom interactions --------------- step= 40000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=974.286 E(kin)=622.107 temperature=308.280 | | Etotal =352.179 grad(E)=67.761 E(BOND)=204.510 E(ANGL)=359.459 | | E(DIHE)=0.000 E(IMPR)=99.467 E(VDW )=-258.044 E(ELEC)=-134.704 | | E(CDIH)=3.871 E(NOE )=61.021 E(PLAN)=16.600 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=971.972 E(kin)=605.516 temperature=300.059 | | Etotal =366.456 grad(E)=71.263 E(BOND)=220.409 E(ANGL)=348.975 | | E(DIHE)=0.000 E(IMPR)=104.573 E(VDW )=-258.726 E(ELEC)=-133.335 | | E(CDIH)=4.420 E(NOE )=64.909 E(PLAN)=15.231 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.182 E(kin)=13.740 temperature=6.809 | | Etotal =16.061 grad(E)=2.736 E(BOND)=10.275 E(ANGL)=11.869 | | E(DIHE)=0.000 E(IMPR)=10.208 E(VDW )=6.560 E(ELEC)=4.815 | | E(CDIH)=1.977 E(NOE )=6.779 E(PLAN)=1.916 | ------------------------------------------------------------------------------- --------------- averages for last 40000 steps ----------------------------- | E(kin)+E(total)=969.944 E(kin)=605.369 temperature=299.986 | | Etotal =364.575 grad(E)=68.778 E(BOND)=216.152 E(ANGL)=352.003 | | E(DIHE)=0.000 E(IMPR)=97.818 E(VDW )=-256.761 E(ELEC)=-131.639 | | E(CDIH)=4.361 E(NOE )=67.007 E(PLAN)=15.635 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 40000 steps ----------------------- | E(kin)+E(total)=14.385 E(kin)=13.771 temperature=6.824 | | Etotal =17.352 grad(E)=2.413 E(BOND)=11.235 E(ANGL)=13.287 | | E(DIHE)=0.000 E(IMPR)=8.673 E(VDW )=6.516 E(ELEC)=5.375 | | E(CDIH)=2.078 E(NOE )=7.931 E(PLAN)=1.975 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.07166 0.03129 0.03006 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 19:27:35 created by user: READC: reading file= 1 ISTART= 200 READC: 677 atoms were "free" READC: NUNIt= 1 READC: BEGIn= 20000 SKIP= 200 STOP= 40000 READC: TIMEstep= 0.00050000 ps header= CORD READC: complete. 101 coordinate sets were passed to calling routine AVECOR: average set and RMS have been copied to main set. X-PLOR>close refine.tra end ! disposition=delete doesn't work X-PLOR> X-PLOR>! Final minimization. X-PLOR> X-PLOR>minimize powell nstep=200 nprint=25 end POWELL: number of degrees of freedom= 2031 NBONDS: found 64410 intra-atom interactions NBONDS: found 64386 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-197.941 grad(E)=6.780 E(BOND)=12.523 E(ANGL)=113.592 | | E(DIHE)=0.000 E(IMPR)=16.387 E(VDW )=-258.345 E(ELEC)=-130.504 | | E(CDIH)=2.037 E(NOE )=32.605 E(PLAN)=13.764 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-235.128 grad(E)=4.752 E(BOND)=9.421 E(ANGL)=91.394 | | E(DIHE)=0.000 E(IMPR)=15.426 E(VDW )=-267.920 E(ELEC)=-132.519 | | E(CDIH)=1.603 E(NOE )=34.657 E(PLAN)=12.810 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0001 ----------------------- | Etotal =-243.115 grad(E)=1.741 E(BOND)=8.656 E(ANGL)=88.628 | | E(DIHE)=0.000 E(IMPR)=15.094 E(VDW )=-269.699 E(ELEC)=-134.256 | | E(CDIH)=1.703 E(NOE )=34.412 E(PLAN)=12.347 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-245.809 grad(E)=1.553 E(BOND)=8.342 E(ANGL)=88.197 | | E(DIHE)=0.000 E(IMPR)=15.136 E(VDW )=-270.211 E(ELEC)=-135.943 | | E(CDIH)=1.668 E(NOE )=35.147 E(PLAN)=11.856 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =-247.369 grad(E)=1.500 E(BOND)=8.154 E(ANGL)=87.686 | | E(DIHE)=0.000 E(IMPR)=15.575 E(VDW )=-270.154 E(ELEC)=-137.197 | | E(CDIH)=1.738 E(NOE )=35.206 E(PLAN)=11.621 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-248.630 grad(E)=1.049 E(BOND)=8.128 E(ANGL)=87.764 | | E(DIHE)=0.000 E(IMPR)=15.382 E(VDW )=-269.680 E(ELEC)=-138.656 | | E(CDIH)=1.682 E(NOE )=35.238 E(PLAN)=11.511 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0001 ----------------------- | Etotal =-249.718 grad(E)=1.354 E(BOND)=8.025 E(ANGL)=87.615 | | E(DIHE)=0.000 E(IMPR)=15.529 E(VDW )=-268.924 E(ELEC)=-139.773 | | E(CDIH)=1.799 E(NOE )=34.367 E(PLAN)=11.643 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-250.440 grad(E)=0.738 E(BOND)=8.058 E(ANGL)=87.513 | | E(DIHE)=0.000 E(IMPR)=15.614 E(VDW )=-268.500 E(ELEC)=-140.585 | | E(CDIH)=1.774 E(NOE )=33.967 E(PLAN)=11.719 | ------------------------------------------------------------------------------- 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 $RMS_BOND set to 0.228512E-02 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 0.000000E+00 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. (A 9 C4' |A 9 C3' |A 9 O3' ) 116.905 110.500 6.405 5.561 445.032 Number of violations greater 5.000: 1 RMS deviation= 0.676 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 0.676461 (real) X-PLOR>evaluate ($v_angl=$violations) EVALUATE: symbol $V_ANGL set to 1.00000 (real) X-PLOR>print threshold=15 dihedrals CODDIH: dihedral type-based parameters retrieved (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 15.000: 0 X-PLOR>evaluate ($rms_dihe=$result) EVALUATE: symbol $RMS_DIHE set to 0.000000E+00 (real) X-PLOR>evaluate ($v_dihe=$violations) EVALUATE: symbol $V_DIHE set to 0.000000E+00 (real) X-PLOR>print threshold=5 impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.402 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 0.402375 (real) X-PLOR>evaluate ($v_impr=$violations) EVALUATE: symbol $V_IMPR set to 0.000000E+00 (real) X-PLOR>print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 100.000 AVERage=center POTEntial=square-well SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000 ======================================== set-i-atoms A 12 URI H2' set-j-atoms A 13 ADE H1' R= 5.315 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.315 E(NOE)= 9.949 ======================================== set-i-atoms A 13 ADE H1' set-j-atoms A 14 ADE H1' R= 4.218 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.218 E(NOE)= 4.761 NOEPRI: RMS diff. = 0.019, #(violat.> 0.2)= 2 of 928 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.2)= 2 of 928 NOEs X-PLOR>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.191316E-01 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 2.00000 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 0 RMS deviation= 0.189 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.189355 (real) X-PLOR>evaluate ($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 8.05805, angle 87.5132, dihedral 0, improper 15.6142, NOE 33.9665, c-dihedral 1.77375, planar 11.7193, VdW -268.5, elec -140.585, total -250.44 RMSD: bond 2.28512E-03, angle 0.676461, dihedral 0, improper 0.402375, NOE 1.913161E-02, c-dihedral 0.189355 Violations: bond 0, angle 1, dihedral 0, improper 0, NOE 2, 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= 135465 current use= 0 X-PLOR: total CPU time= 2822.0640 s X-PLOR: entry time at 19:26:50 17-Aug-96 X-PLOR: exit time at 20:20:38 17-Aug-96