X-PLOR: V3.840 user: on: Alpha/OSF at: 16-Aug-96 23:28:22 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=23622.0957641602 SET> end ! Use 'xplor -s' X-PLOR> X-PLOR>set echo=off message=off end ! Normal use REMARKS FILENAME="/sgi/people/dcs/ws/xplor/italy2.4x/rsf.inp" REMARKS DATE:27-Apr-96 13:37:21 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 677(MAXA= 96000) NBOND= 728(MAXB= 96000) NTHETA= 1299(MAXT= 144000) NGRP= 218(MAXGRP= 96000) NPHI= 0(MAXP= 180000) NIMPHI= 461(MAXIMP= 96000) NDON= 68(MAXPAD= 24000) NACC= 105(MAXPAD= 24000) NNB= 63(MAXNB= 18000) NOE: allocating space for 1000 restraints. XREFIN: allocating space for 300 assignments. X-PLOR> X-PLOR>noe ! Parameters for NOE effective energy term. NOE> ceiling=1000 NOE> averaging * cent NOE> potential * square NOE> sqconstant * 1 NOE> sqexponent * 2 NOE> scale * 100 ! Constant NOE scale throughout the protocol. NOE>end X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> ctonnb=9.5 NBDSET> ctofnb=10.5 NBDSET> cutnb=11.5 NBDSET> tolerance=0.5 NBDSET> rdie NBDSET> switch NBDSET> vswitch NBDSET> end PARRDR>end X-PLOR> X-PLOR>restraints dihedral scale=800 end X-PLOR> X-PLOR>coordinates @dgsa.pdb ! END in PDB file ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/dgsa.pdb opened. COOR>REMARK 5 FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dgsa.pdb" COOR>REMARK 5 DATE:16-Aug-96 17:15:31 created by user: COOR>ATOM 1 P GUA A 1 6.857 11.367 -0.152 1.00 0.00 A COOR>ATOM 2 O1P GUA A 1 5.857 10.338 0.230 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 61975 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-258.718 grad(E)=3.070 E(BOND)=6.185 E(ANGL)=81.019 | | E(DIHE)=0.000 E(IMPR)=12.453 E(VDW )=-282.423 E(ELEC)=-99.645 | | E(CDIH)=0.660 E(NOE )=14.993 E(PLAN)=8.040 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-268.401 grad(E)=1.865 E(BOND)=5.605 E(ANGL)=81.059 | | E(DIHE)=0.000 E(IMPR)=11.287 E(VDW )=-287.711 E(ELEC)=-102.190 | | E(CDIH)=0.426 E(NOE )=13.689 E(PLAN)=9.435 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =-274.988 grad(E)=2.741 E(BOND)=4.912 E(ANGL)=79.139 | | E(DIHE)=0.000 E(IMPR)=11.961 E(VDW )=-288.645 E(ELEC)=-105.433 | | E(CDIH)=0.340 E(NOE )=13.042 E(PLAN)=9.695 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-280.980 grad(E)=2.175 E(BOND)=5.279 E(ANGL)=79.134 | | E(DIHE)=0.000 E(IMPR)=12.603 E(VDW )=-290.697 E(ELEC)=-111.210 | | E(CDIH)=0.325 E(NOE )=13.876 E(PLAN)=9.709 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =-284.608 grad(E)=1.848 E(BOND)=5.272 E(ANGL)=79.174 | | E(DIHE)=0.000 E(IMPR)=12.706 E(VDW )=-290.816 E(ELEC)=-115.088 | | E(CDIH)=0.318 E(NOE )=14.107 E(PLAN)=9.719 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-288.286 grad(E)=1.962 E(BOND)=5.903 E(ANGL)=79.479 | | E(DIHE)=0.000 E(IMPR)=12.297 E(VDW )=-290.858 E(ELEC)=-120.438 | | E(CDIH)=0.406 E(NOE )=15.075 E(PLAN)=9.850 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =-291.465 grad(E)=1.712 E(BOND)=5.662 E(ANGL)=79.736 | | E(DIHE)=0.000 E(IMPR)=12.293 E(VDW )=-290.237 E(ELEC)=-124.494 | | E(CDIH)=0.483 E(NOE )=15.191 E(PLAN)=9.903 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-293.890 grad(E)=1.689 E(BOND)=5.609 E(ANGL)=80.327 | | E(DIHE)=0.000 E(IMPR)=12.426 E(VDW )=-290.426 E(ELEC)=-127.635 | | E(CDIH)=0.472 E(NOE )=15.229 E(PLAN)=10.106 | ------------------------------------------------------------------------------- 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= 638459351. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : -0.05327 -0.00631 0.00248 velocity [A/ps] : 0.27783 -0.41854 -0.08686 ang. mom. [amu A/ps] : -4227.23201 -20882.27199 4325.68483 kin. ener. [Kcal/mol] : 2.09495 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.05327 -0.00631 0.00248 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)=313.553 E(kin)=607.443 temperature=301.014 | | Etotal =-293.890 grad(E)=1.689 E(BOND)=5.609 E(ANGL)=80.327 | | E(DIHE)=0.000 E(IMPR)=12.426 E(VDW )=-290.426 E(ELEC)=-127.635 | | E(CDIH)=0.472 E(NOE )=15.229 E(PLAN)=10.106 | ------------------------------------------------------------------------------- NBONDS: found 62242 intra-atom interactions NBONDS: found 62201 intra-atom interactions NBONDS: found 62145 intra-atom interactions NBONDS: found 62061 intra-atom interactions NBONDS: found 62032 intra-atom interactions NBONDS: found 61972 intra-atom interactions NBONDS: found 61942 intra-atom interactions NBONDS: found 61924 intra-atom interactions NBONDS: found 61932 intra-atom interactions WRITEC: CORD sets starting from step 200 are written every 200 steps WRITEC: where 677 atoms are "free" NBONDS: found 61940 intra-atom interactions NBONDS: found 61934 intra-atom interactions --------------- step= 250 at 0.12500 ps -------------------------------- | E(kin)+E(total)=903.810 E(kin)=590.265 temperature=292.501 | | Etotal =313.545 grad(E)=65.194 E(BOND)=206.487 E(ANGL)=348.415 | | E(DIHE)=0.000 E(IMPR)=86.570 E(VDW )=-279.704 E(ELEC)=-116.769 | | E(CDIH)=2.510 E(NOE )=49.589 E(PLAN)=16.446 | ------------------------------------------------------------------------------- NBONDS: found 61933 intra-atom interactions NBONDS: found 61903 intra-atom interactions NBONDS: found 61895 intra-atom interactions NBONDS: found 61910 intra-atom interactions NBONDS: found 61930 intra-atom interactions NBONDS: found 62033 intra-atom interactions NBONDS: found 61939 intra-atom interactions --------------- step= 500 at 0.25000 ps -------------------------------- | E(kin)+E(total)=876.948 E(kin)=598.704 temperature=296.683 | | Etotal =278.244 grad(E)=63.499 E(BOND)=196.238 E(ANGL)=338.679 | | E(DIHE)=0.000 E(IMPR)=83.032 E(VDW )=-280.610 E(ELEC)=-131.778 | | E(CDIH)=2.088 E(NOE )=51.682 E(PLAN)=18.913 | ------------------------------------------------------------------------------- %atoms "A -12 -URI -HO2'" and "A -13 -ADE -H5' " only 1.38 A apart NBONDS: found 61826 intra-atom interactions NBONDS: found 61726 intra-atom interactions NBONDS: found 61648 intra-atom interactions NBONDS: found 61636 intra-atom interactions NBONDS: found 61618 intra-atom interactions NBONDS: found 61656 intra-atom interactions NBONDS: found 61692 intra-atom interactions NBONDS: found 61655 intra-atom interactions --------------- step= 750 at 0.37500 ps -------------------------------- | E(kin)+E(total)=876.342 E(kin)=633.017 temperature=313.686 | | Etotal =243.325 grad(E)=62.529 E(BOND)=199.651 E(ANGL)=321.511 | | E(DIHE)=0.000 E(IMPR)=81.431 E(VDW )=-280.976 E(ELEC)=-140.328 | | E(CDIH)=3.947 E(NOE )=40.818 E(PLAN)=17.271 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.44 A apart NBONDS: found 61662 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 61676 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.49 A apart NBONDS: found 61632 intra-atom interactions NBONDS: found 61674 intra-atom interactions NBONDS: found 61714 intra-atom interactions NBONDS: found 61760 intra-atom interactions NBONDS: found 61703 intra-atom interactions %atoms "A -11 -ADE -O2' " and "A -12 -URI -H5' " only 1.48 A apart NBONDS: found 61719 intra-atom interactions NBONDS: found 61732 intra-atom interactions --------------- step= 1000 at 0.50000 ps -------------------------------- | E(kin)+E(total)=888.077 E(kin)=603.632 temperature=299.125 | | Etotal =284.446 grad(E)=63.947 E(BOND)=211.400 E(ANGL)=341.836 | | E(DIHE)=0.000 E(IMPR)=82.491 E(VDW )=-282.872 E(ELEC)=-123.268 | | E(CDIH)=3.585 E(NOE )=34.729 E(PLAN)=16.546 | ------------------------------------------------------------------------------- NBONDS: found 61771 intra-atom interactions NBONDS: found 61828 intra-atom interactions NBONDS: found 61931 intra-atom interactions NBONDS: found 62008 intra-atom interactions NBONDS: found 62064 intra-atom interactions NBONDS: found 62037 intra-atom interactions NBONDS: found 61995 intra-atom interactions NBONDS: found 61888 intra-atom interactions --------------- step= 1250 at 0.62500 ps -------------------------------- | E(kin)+E(total)=907.001 E(kin)=601.864 temperature=298.249 | | Etotal =305.136 grad(E)=65.461 E(BOND)=217.014 E(ANGL)=344.671 | | E(DIHE)=0.000 E(IMPR)=81.087 E(VDW )=-285.995 E(ELEC)=-124.814 | | E(CDIH)=3.851 E(NOE )=50.566 E(PLAN)=18.757 | ------------------------------------------------------------------------------- NBONDS: found 61798 intra-atom interactions NBONDS: found 61783 intra-atom interactions NBONDS: found 61762 intra-atom interactions NBONDS: found 61762 intra-atom interactions NBONDS: found 61833 intra-atom interactions NBONDS: found 61832 intra-atom interactions NBONDS: found 61891 intra-atom interactions --------------- step= 1500 at 0.75000 ps -------------------------------- | E(kin)+E(total)=877.310 E(kin)=611.819 temperature=303.182 | | Etotal =265.491 grad(E)=65.381 E(BOND)=201.465 E(ANGL)=322.634 | | E(DIHE)=0.000 E(IMPR)=85.834 E(VDW )=-282.840 E(ELEC)=-128.051 | | E(CDIH)=2.809 E(NOE )=45.178 E(PLAN)=18.462 | ------------------------------------------------------------------------------- NBONDS: found 61918 intra-atom interactions NBONDS: found 61880 intra-atom interactions NBONDS: found 61941 intra-atom interactions NBONDS: found 61953 intra-atom interactions NBONDS: found 61927 intra-atom interactions NBONDS: found 61919 intra-atom interactions NBONDS: found 61908 intra-atom interactions NBONDS: found 61913 intra-atom interactions NBONDS: found 61880 intra-atom interactions --------------- step= 1750 at 0.87500 ps -------------------------------- | E(kin)+E(total)=870.928 E(kin)=627.063 temperature=310.736 | | Etotal =243.865 grad(E)=62.879 E(BOND)=191.762 E(ANGL)=331.089 | | E(DIHE)=0.000 E(IMPR)=78.147 E(VDW )=-281.912 E(ELEC)=-126.970 | | E(CDIH)=1.733 E(NOE )=30.675 E(PLAN)=19.342 | ------------------------------------------------------------------------------- NBONDS: found 61880 intra-atom interactions NBONDS: found 61859 intra-atom interactions NBONDS: found 61840 intra-atom interactions NBONDS: found 61814 intra-atom interactions NBONDS: found 61796 intra-atom interactions NBONDS: found 61778 intra-atom interactions NBONDS: found 61753 intra-atom interactions NBONDS: found 61770 intra-atom interactions NBONDS: found 61766 intra-atom interactions NBONDS: found 61808 intra-atom interactions NBONDS: found 61814 intra-atom interactions NBONDS: found 61802 intra-atom interactions --------------- step= 2000 at 1.00000 ps -------------------------------- | E(kin)+E(total)=879.906 E(kin)=598.169 temperature=296.418 | | Etotal =281.737 grad(E)=64.053 E(BOND)=200.170 E(ANGL)=352.937 | | E(DIHE)=0.000 E(IMPR)=83.608 E(VDW )=-280.548 E(ELEC)=-135.030 | | E(CDIH)=0.877 E(NOE )=43.858 E(PLAN)=15.865 | ------------------------------------------------------------------------------- NBONDS: found 61767 intra-atom interactions NBONDS: found 61756 intra-atom interactions NBONDS: found 61747 intra-atom interactions NBONDS: found 61702 intra-atom interactions NBONDS: found 61679 intra-atom interactions NBONDS: found 61604 intra-atom interactions NBONDS: found 61591 intra-atom interactions NBONDS: found 61528 intra-atom interactions NBONDS: found 61504 intra-atom interactions NBONDS: found 61479 intra-atom interactions NBONDS: found 61461 intra-atom interactions NBONDS: found 61442 intra-atom interactions NBONDS: found 61422 intra-atom interactions --------------- step= 2250 at 1.12500 ps -------------------------------- | E(kin)+E(total)=860.293 E(kin)=593.381 temperature=294.045 | | Etotal =266.911 grad(E)=65.010 E(BOND)=211.022 E(ANGL)=331.209 | | E(DIHE)=0.000 E(IMPR)=81.047 E(VDW )=-288.364 E(ELEC)=-122.941 | | E(CDIH)=0.459 E(NOE )=38.757 E(PLAN)=15.723 | ------------------------------------------------------------------------------- NBONDS: found 61367 intra-atom interactions NBONDS: found 61299 intra-atom interactions NBONDS: found 61282 intra-atom interactions NBONDS: found 61198 intra-atom interactions NBONDS: found 61168 intra-atom interactions NBONDS: found 61119 intra-atom interactions NBONDS: found 61109 intra-atom interactions NBONDS: found 61049 intra-atom interactions NBONDS: found 61007 intra-atom interactions --------------- step= 2500 at 1.25000 ps -------------------------------- | E(kin)+E(total)=896.885 E(kin)=599.628 temperature=297.141 | | Etotal =297.257 grad(E)=68.027 E(BOND)=228.649 E(ANGL)=322.496 | | E(DIHE)=0.000 E(IMPR)=85.406 E(VDW )=-281.007 E(ELEC)=-125.616 | | E(CDIH)=4.104 E(NOE )=49.227 E(PLAN)=13.997 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=879.019 E(kin)=603.280 temperature=298.950 | | Etotal =275.739 grad(E)=64.712 E(BOND)=204.924 E(ANGL)=337.834 | | E(DIHE)=0.000 E(IMPR)=83.162 E(VDW )=-283.462 E(ELEC)=-127.989 | | E(CDIH)=1.972 E(NOE )=42.921 E(PLAN)=16.377 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=39.433 E(kin)=21.579 temperature=10.694 | | Etotal =27.754 grad(E)=1.956 E(BOND)=12.086 E(ANGL)=15.272 | | E(DIHE)=0.000 E(IMPR)=6.428 E(VDW )=4.366 E(ELEC)=5.658 | | E(CDIH)=1.196 E(NOE )=6.036 E(PLAN)=2.518 | ------------------------------------------------------------------------------- NBONDS: found 60979 intra-atom interactions NBONDS: found 60942 intra-atom interactions NBONDS: found 60902 intra-atom interactions NBONDS: found 60861 intra-atom interactions NBONDS: found 60817 intra-atom interactions NBONDS: found 60829 intra-atom interactions NBONDS: found 60858 intra-atom interactions NBONDS: found 60909 intra-atom interactions NBONDS: found 60924 intra-atom interactions NBONDS: found 60933 intra-atom interactions NBONDS: found 61026 intra-atom interactions --------------- step= 2750 at 1.37500 ps -------------------------------- | E(kin)+E(total)=869.079 E(kin)=589.304 temperature=292.025 | | Etotal =279.775 grad(E)=65.650 E(BOND)=199.548 E(ANGL)=358.539 | | E(DIHE)=0.000 E(IMPR)=82.797 E(VDW )=-279.141 E(ELEC)=-140.276 | | E(CDIH)=1.182 E(NOE )=42.488 E(PLAN)=14.638 | ------------------------------------------------------------------------------- NBONDS: found 61048 intra-atom interactions NBONDS: found 61067 intra-atom interactions NBONDS: found 61078 intra-atom interactions NBONDS: found 61056 intra-atom interactions NBONDS: found 61008 intra-atom interactions NBONDS: found 60958 intra-atom interactions NBONDS: found 60911 intra-atom interactions NBONDS: found 60916 intra-atom interactions NBONDS: found 60908 intra-atom interactions NBONDS: found 60920 intra-atom interactions NBONDS: found 60909 intra-atom interactions --------------- step= 3000 at 1.50000 ps -------------------------------- | E(kin)+E(total)=894.687 E(kin)=620.308 temperature=307.389 | | Etotal =274.379 grad(E)=65.154 E(BOND)=204.958 E(ANGL)=340.190 | | E(DIHE)=0.000 E(IMPR)=87.277 E(VDW )=-283.421 E(ELEC)=-124.615 | | E(CDIH)=1.784 E(NOE )=35.217 E(PLAN)=12.990 | ------------------------------------------------------------------------------- NBONDS: found 60866 intra-atom interactions NBONDS: found 60863 intra-atom interactions NBONDS: found 60841 intra-atom interactions NBONDS: found 60910 intra-atom interactions NBONDS: found 60857 intra-atom interactions NBONDS: found 60877 intra-atom interactions NBONDS: found 60882 intra-atom interactions NBONDS: found 60908 intra-atom interactions NBONDS: found 60925 intra-atom interactions NBONDS: found 60971 intra-atom interactions %atoms "A -1 -GUA -H5T " and "A -1 -GUA -H8 " only 1.47 A apart NBONDS: found 60959 intra-atom interactions NBONDS: found 60919 intra-atom interactions NBONDS: found 60954 intra-atom interactions NBONDS: found 60987 intra-atom interactions --------------- step= 3250 at 1.62500 ps -------------------------------- | E(kin)+E(total)=877.665 E(kin)=606.340 temperature=300.467 | | Etotal =271.325 grad(E)=64.943 E(BOND)=207.223 E(ANGL)=338.686 | | E(DIHE)=0.000 E(IMPR)=74.778 E(VDW )=-267.939 E(ELEC)=-131.469 | | E(CDIH)=1.142 E(NOE )=32.575 E(PLAN)=16.330 | ------------------------------------------------------------------------------- NBONDS: found 60947 intra-atom interactions NBONDS: found 60883 intra-atom interactions NBONDS: found 60738 intra-atom interactions NBONDS: found 60735 intra-atom interactions NBONDS: found 60681 intra-atom interactions NBONDS: found 60638 intra-atom interactions NBONDS: found 60581 intra-atom interactions NBONDS: found 60496 intra-atom interactions NBONDS: found 60457 intra-atom interactions NBONDS: found 60466 intra-atom interactions NBONDS: found 60447 intra-atom interactions NBONDS: found 60382 intra-atom interactions NBONDS: found 60356 intra-atom interactions NBONDS: found 60322 intra-atom interactions NBONDS: found 60293 intra-atom interactions NBONDS: found 60266 intra-atom interactions --------------- step= 3500 at 1.75000 ps -------------------------------- | E(kin)+E(total)=894.881 E(kin)=594.117 temperature=294.410 | | Etotal =300.764 grad(E)=66.494 E(BOND)=197.816 E(ANGL)=354.996 | | E(DIHE)=0.000 E(IMPR)=97.659 E(VDW )=-276.769 E(ELEC)=-138.621 | | E(CDIH)=1.374 E(NOE )=47.681 E(PLAN)=16.629 | ------------------------------------------------------------------------------- NBONDS: found 60252 intra-atom interactions NBONDS: found 60185 intra-atom interactions NBONDS: found 60182 intra-atom interactions NBONDS: found 60154 intra-atom interactions NBONDS: found 60141 intra-atom interactions NBONDS: found 60141 intra-atom interactions NBONDS: found 60103 intra-atom interactions NBONDS: found 60069 intra-atom interactions NBONDS: found 60050 intra-atom interactions NBONDS: found 60060 intra-atom interactions NBONDS: found 60034 intra-atom interactions NBONDS: found 59991 intra-atom interactions NBONDS: found 60002 intra-atom interactions NBONDS: found 60003 intra-atom interactions --------------- step= 3750 at 1.87500 ps -------------------------------- | E(kin)+E(total)=887.870 E(kin)=611.729 temperature=303.137 | | Etotal =276.141 grad(E)=64.326 E(BOND)=202.585 E(ANGL)=356.447 | | E(DIHE)=0.000 E(IMPR)=78.270 E(VDW )=-284.249 E(ELEC)=-129.573 | | E(CDIH)=0.372 E(NOE )=39.705 E(PLAN)=12.585 | ------------------------------------------------------------------------------- NBONDS: found 59986 intra-atom interactions NBONDS: found 59958 intra-atom interactions NBONDS: found 59983 intra-atom interactions NBONDS: found 59971 intra-atom interactions NBONDS: found 59967 intra-atom interactions NBONDS: found 59987 intra-atom interactions NBONDS: found 60023 intra-atom interactions NBONDS: found 60048 intra-atom interactions NBONDS: found 60063 intra-atom interactions NBONDS: found 60109 intra-atom interactions NBONDS: found 60139 intra-atom interactions NBONDS: found 60134 intra-atom interactions NBONDS: found 60156 intra-atom interactions --------------- step= 4000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=906.094 E(kin)=608.576 temperature=301.575 | | Etotal =297.518 grad(E)=65.958 E(BOND)=220.274 E(ANGL)=344.697 | | E(DIHE)=0.000 E(IMPR)=91.492 E(VDW )=-275.120 E(ELEC)=-138.102 | | E(CDIH)=1.608 E(NOE )=32.211 E(PLAN)=20.457 | ------------------------------------------------------------------------------- NBONDS: found 60110 intra-atom interactions NBONDS: found 60075 intra-atom interactions NBONDS: found 60047 intra-atom interactions NBONDS: found 60007 intra-atom interactions NBONDS: found 60020 intra-atom interactions NBONDS: found 59973 intra-atom interactions NBONDS: found 60029 intra-atom interactions NBONDS: found 60061 intra-atom interactions NBONDS: found 60066 intra-atom interactions NBONDS: found 60050 intra-atom interactions --------------- step= 4250 at 2.12500 ps -------------------------------- | E(kin)+E(total)=866.684 E(kin)=619.820 temperature=307.147 | | Etotal =246.864 grad(E)=64.296 E(BOND)=200.055 E(ANGL)=328.906 | | E(DIHE)=0.000 E(IMPR)=80.452 E(VDW )=-280.161 E(ELEC)=-124.856 | | E(CDIH)=1.023 E(NOE )=26.404 E(PLAN)=15.042 | ------------------------------------------------------------------------------- NBONDS: found 60119 intra-atom interactions NBONDS: found 60173 intra-atom interactions NBONDS: found 60228 intra-atom interactions NBONDS: found 60298 intra-atom interactions NBONDS: found 60393 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.50 A apart NBONDS: found 60443 intra-atom interactions NBONDS: found 60434 intra-atom interactions --------------- step= 4500 at 2.25000 ps -------------------------------- | E(kin)+E(total)=897.612 E(kin)=605.687 temperature=300.143 | | Etotal =291.925 grad(E)=65.697 E(BOND)=215.363 E(ANGL)=336.955 | | E(DIHE)=0.000 E(IMPR)=93.955 E(VDW )=-277.075 E(ELEC)=-128.851 | | E(CDIH)=0.805 E(NOE )=32.543 E(PLAN)=18.231 | ------------------------------------------------------------------------------- NBONDS: found 60464 intra-atom interactions NBONDS: found 60451 intra-atom interactions NBONDS: found 60464 intra-atom interactions NBONDS: found 60458 intra-atom interactions NBONDS: found 60521 intra-atom interactions NBONDS: found 60529 intra-atom interactions --------------- step= 4750 at 2.37500 ps -------------------------------- | E(kin)+E(total)=881.771 E(kin)=600.442 temperature=297.544 | | Etotal =281.329 grad(E)=67.335 E(BOND)=199.135 E(ANGL)=353.039 | | E(DIHE)=0.000 E(IMPR)=88.291 E(VDW )=-280.851 E(ELEC)=-137.998 | | E(CDIH)=0.134 E(NOE )=42.180 E(PLAN)=17.398 | ------------------------------------------------------------------------------- NBONDS: found 60603 intra-atom interactions NBONDS: found 60635 intra-atom interactions NBONDS: found 60745 intra-atom interactions NBONDS: found 60787 intra-atom interactions NBONDS: found 60875 intra-atom interactions NBONDS: found 61023 intra-atom interactions --------------- step= 5000 at 2.50000 ps -------------------------------- | E(kin)+E(total)=884.387 E(kin)=585.439 temperature=290.110 | | Etotal =298.948 grad(E)=67.683 E(BOND)=210.066 E(ANGL)=368.493 | | E(DIHE)=0.000 E(IMPR)=87.842 E(VDW )=-289.885 E(ELEC)=-139.696 | | E(CDIH)=1.870 E(NOE )=41.877 E(PLAN)=18.381 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=886.085 E(kin)=605.524 temperature=300.063 | | Etotal =280.561 grad(E)=66.177 E(BOND)=206.201 E(ANGL)=342.907 | | E(DIHE)=0.000 E(IMPR)=86.214 E(VDW )=-278.298 E(ELEC)=-133.754 | | E(CDIH)=1.544 E(NOE )=39.578 E(PLAN)=16.169 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=12.313 E(kin)=11.982 temperature=5.938 | | Etotal =16.794 grad(E)=1.442 E(BOND)=9.464 E(ANGL)=11.367 | | E(DIHE)=0.000 E(IMPR)=6.606 E(VDW )=5.047 E(ELEC)=5.514 | | E(CDIH)=1.160 E(NOE )=6.053 E(PLAN)=2.075 | ------------------------------------------------------------------------------- --------------- averages for last 5000 steps ----------------------------- | E(kin)+E(total)=882.552 E(kin)=604.402 temperature=299.506 | | Etotal =278.150 grad(E)=65.444 E(BOND)=205.562 E(ANGL)=340.371 | | E(DIHE)=0.000 E(IMPR)=84.688 E(VDW )=-280.880 E(ELEC)=-130.872 | | E(CDIH)=1.758 E(NOE )=41.250 E(PLAN)=16.273 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5000 steps ----------------------- | E(kin)+E(total)=29.424 E(kin)=17.489 temperature=8.667 | | Etotal =23.064 grad(E)=1.867 E(BOND)=10.873 E(ANGL)=13.699 | | E(DIHE)=0.000 E(IMPR)=6.693 E(VDW )=5.379 E(ELEC)=6.286 | | E(CDIH)=1.197 E(NOE )=6.271 E(PLAN)=2.309 | ------------------------------------------------------------------------------- NBONDS: found 61139 intra-atom interactions NBONDS: found 61215 intra-atom interactions NBONDS: found 61292 intra-atom interactions NBONDS: found 61330 intra-atom interactions NBONDS: found 61409 intra-atom interactions %atoms "A -1 -GUA -H5T " and "A -1 -GUA -H8 " only 1.46 A apart NBONDS: found 61400 intra-atom interactions --------------- step= 5250 at 2.62500 ps -------------------------------- | E(kin)+E(total)=871.101 E(kin)=597.836 temperature=296.253 | | Etotal =273.265 grad(E)=67.126 E(BOND)=198.324 E(ANGL)=347.014 | | E(DIHE)=0.000 E(IMPR)=91.193 E(VDW )=-280.598 E(ELEC)=-137.631 | | E(CDIH)=0.292 E(NOE )=37.492 E(PLAN)=17.180 | ------------------------------------------------------------------------------- NBONDS: found 61407 intra-atom interactions NBONDS: found 61499 intra-atom interactions NBONDS: found 61576 intra-atom interactions NBONDS: found 61620 intra-atom interactions NBONDS: found 61673 intra-atom interactions NBONDS: found 61761 intra-atom interactions NBONDS: found 61845 intra-atom interactions --------------- step= 5500 at 2.75000 ps -------------------------------- | E(kin)+E(total)=871.577 E(kin)=602.682 temperature=298.654 | | Etotal =268.894 grad(E)=67.786 E(BOND)=213.825 E(ANGL)=328.264 | | E(DIHE)=0.000 E(IMPR)=88.917 E(VDW )=-279.596 E(ELEC)=-137.661 | | E(CDIH)=0.172 E(NOE )=38.835 E(PLAN)=16.139 | ------------------------------------------------------------------------------- NBONDS: found 61971 intra-atom interactions NBONDS: found 62061 intra-atom interactions NBONDS: found 62137 intra-atom interactions NBONDS: found 62169 intra-atom interactions %atoms "A -1 -GUA -H5T " and "A -1 -GUA -H8 " only 1.44 A apart NBONDS: found 62149 intra-atom interactions NBONDS: found 62140 intra-atom interactions NBONDS: found 62121 intra-atom interactions NBONDS: found 62075 intra-atom interactions NBONDS: found 62035 intra-atom interactions --------------- step= 5750 at 2.87500 ps -------------------------------- | E(kin)+E(total)=879.727 E(kin)=616.883 temperature=305.691 | | Etotal =262.844 grad(E)=65.653 E(BOND)=194.282 E(ANGL)=341.850 | | E(DIHE)=0.000 E(IMPR)=92.470 E(VDW )=-289.411 E(ELEC)=-130.297 | | E(CDIH)=1.802 E(NOE )=35.479 E(PLAN)=16.670 | ------------------------------------------------------------------------------- NBONDS: found 61941 intra-atom interactions NBONDS: found 61861 intra-atom interactions NBONDS: found 61796 intra-atom interactions NBONDS: found 61697 intra-atom interactions NBONDS: found 61686 intra-atom interactions NBONDS: found 61695 intra-atom interactions NBONDS: found 61688 intra-atom interactions --------------- step= 6000 at 3.00000 ps -------------------------------- | E(kin)+E(total)=883.663 E(kin)=599.611 temperature=297.132 | | Etotal =284.053 grad(E)=66.568 E(BOND)=197.069 E(ANGL)=346.929 | | E(DIHE)=0.000 E(IMPR)=95.642 E(VDW )=-288.021 E(ELEC)=-132.221 | | E(CDIH)=3.032 E(NOE )=45.875 E(PLAN)=15.748 | ------------------------------------------------------------------------------- NBONDS: found 61682 intra-atom interactions NBONDS: found 61713 intra-atom interactions NBONDS: found 61632 intra-atom interactions NBONDS: found 61617 intra-atom interactions NBONDS: found 61644 intra-atom interactions NBONDS: found 61651 intra-atom interactions NBONDS: found 61687 intra-atom interactions NBONDS: found 61681 intra-atom interactions --------------- step= 6250 at 3.12500 ps -------------------------------- | E(kin)+E(total)=913.506 E(kin)=597.301 temperature=295.988 | | Etotal =316.205 grad(E)=66.660 E(BOND)=201.155 E(ANGL)=380.008 | | E(DIHE)=0.000 E(IMPR)=86.846 E(VDW )=-284.101 E(ELEC)=-132.661 | | E(CDIH)=4.323 E(NOE )=44.828 E(PLAN)=15.808 | ------------------------------------------------------------------------------- %atoms "A -8 -CYT -HO2'" and "A -9 -URI -H5' " only 1.41 A apart NBONDS: found 61695 intra-atom interactions NBONDS: found 61676 intra-atom interactions NBONDS: found 61669 intra-atom interactions NBONDS: found 61680 intra-atom interactions NBONDS: found 61650 intra-atom interactions NBONDS: found 61618 intra-atom interactions NBONDS: found 61573 intra-atom interactions NBONDS: found 61556 intra-atom interactions NBONDS: found 61490 intra-atom interactions --------------- step= 6500 at 3.25000 ps -------------------------------- | E(kin)+E(total)=867.764 E(kin)=599.756 temperature=297.205 | | Etotal =268.007 grad(E)=65.725 E(BOND)=201.588 E(ANGL)=344.063 | | E(DIHE)=0.000 E(IMPR)=86.103 E(VDW )=-280.294 E(ELEC)=-141.051 | | E(CDIH)=3.248 E(NOE )=39.085 E(PLAN)=15.265 | ------------------------------------------------------------------------------- NBONDS: found 61448 intra-atom interactions NBONDS: found 61454 intra-atom interactions NBONDS: found 61445 intra-atom interactions NBONDS: found 61451 intra-atom interactions NBONDS: found 61531 intra-atom interactions NBONDS: found 61681 intra-atom interactions NBONDS: found 61781 intra-atom interactions NBONDS: found 61875 intra-atom interactions --------------- step= 6750 at 3.37500 ps -------------------------------- | E(kin)+E(total)=885.337 E(kin)=592.023 temperature=293.372 | | Etotal =293.314 grad(E)=67.631 E(BOND)=212.647 E(ANGL)=360.385 | | E(DIHE)=0.000 E(IMPR)=80.392 E(VDW )=-274.851 E(ELEC)=-136.182 | | E(CDIH)=1.251 E(NOE )=31.085 E(PLAN)=18.587 | ------------------------------------------------------------------------------- NBONDS: found 61949 intra-atom interactions NBONDS: found 62040 intra-atom interactions NBONDS: found 62039 intra-atom interactions NBONDS: found 62002 intra-atom interactions NBONDS: found 61952 intra-atom interactions NBONDS: found 61887 intra-atom interactions NBONDS: found 61878 intra-atom interactions --------------- step= 7000 at 3.50000 ps -------------------------------- | E(kin)+E(total)=868.912 E(kin)=634.196 temperature=314.271 | | Etotal =234.716 grad(E)=63.974 E(BOND)=200.012 E(ANGL)=327.204 | | E(DIHE)=0.000 E(IMPR)=79.800 E(VDW )=-286.335 E(ELEC)=-130.965 | | E(CDIH)=0.276 E(NOE )=29.806 E(PLAN)=14.918 | ------------------------------------------------------------------------------- NBONDS: found 61827 intra-atom interactions NBONDS: found 61830 intra-atom interactions NBONDS: found 61864 intra-atom interactions NBONDS: found 61958 intra-atom interactions NBONDS: found 62066 intra-atom interactions NBONDS: found 62160 intra-atom interactions --------------- step= 7250 at 3.62500 ps -------------------------------- | E(kin)+E(total)=864.666 E(kin)=615.446 temperature=304.980 | | Etotal =249.219 grad(E)=65.364 E(BOND)=194.843 E(ANGL)=333.482 | | E(DIHE)=0.000 E(IMPR)=85.452 E(VDW )=-287.981 E(ELEC)=-135.292 | | E(CDIH)=1.579 E(NOE )=41.443 E(PLAN)=15.693 | ------------------------------------------------------------------------------- NBONDS: found 62239 intra-atom interactions NBONDS: found 62304 intra-atom interactions NBONDS: found 62375 intra-atom interactions NBONDS: found 62454 intra-atom interactions NBONDS: found 62454 intra-atom interactions NBONDS: found 62390 intra-atom interactions NBONDS: found 62329 intra-atom interactions NBONDS: found 62279 intra-atom interactions --------------- step= 7500 at 3.75000 ps -------------------------------- | E(kin)+E(total)=907.520 E(kin)=604.978 temperature=299.792 | | Etotal =302.542 grad(E)=68.249 E(BOND)=193.977 E(ANGL)=379.319 | | E(DIHE)=0.000 E(IMPR)=95.809 E(VDW )=-279.393 E(ELEC)=-142.719 | | E(CDIH)=1.053 E(NOE )=39.541 E(PLAN)=14.955 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=884.673 E(kin)=605.394 temperature=299.998 | | Etotal =279.279 grad(E)=66.795 E(BOND)=203.462 E(ANGL)=345.293 | | E(DIHE)=0.000 E(IMPR)=90.427 E(VDW )=-282.276 E(ELEC)=-135.972 | | E(CDIH)=1.447 E(NOE )=40.628 E(PLAN)=16.269 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.496 E(kin)=11.961 temperature=5.927 | | Etotal =15.603 grad(E)=1.388 E(BOND)=9.458 E(ANGL)=11.573 | | E(DIHE)=0.000 E(IMPR)=6.165 E(VDW )=5.101 E(ELEC)=4.152 | | E(CDIH)=1.209 E(NOE )=5.952 E(PLAN)=1.931 | ------------------------------------------------------------------------------- --------------- averages for last 7500 steps ----------------------------- | E(kin)+E(total)=883.259 E(kin)=604.733 temperature=299.670 | | Etotal =278.526 grad(E)=65.895 E(BOND)=204.862 E(ANGL)=342.012 | | E(DIHE)=0.000 E(IMPR)=86.601 E(VDW )=-281.345 E(ELEC)=-132.572 | | E(CDIH)=1.654 E(NOE )=41.042 E(PLAN)=16.272 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 7500 steps ----------------------- | E(kin)+E(total)=24.797 E(kin)=15.869 temperature=7.864 | | Etotal =20.882 grad(E)=1.837 E(BOND)=10.470 E(ANGL)=13.234 | | E(DIHE)=0.000 E(IMPR)=7.061 E(VDW )=5.329 E(ELEC)=6.154 | | E(CDIH)=1.210 E(NOE )=6.174 E(PLAN)=2.190 | ------------------------------------------------------------------------------- NBONDS: found 62177 intra-atom interactions NBONDS: found 61992 intra-atom interactions NBONDS: found 61910 intra-atom interactions NBONDS: found 61919 intra-atom interactions NBONDS: found 61979 intra-atom interactions NBONDS: found 62061 intra-atom interactions NBONDS: found 62180 intra-atom interactions --------------- step= 7750 at 3.87500 ps -------------------------------- | E(kin)+E(total)=884.770 E(kin)=581.365 temperature=288.091 | | Etotal =303.406 grad(E)=69.408 E(BOND)=194.392 E(ANGL)=388.583 | | E(DIHE)=0.000 E(IMPR)=92.881 E(VDW )=-286.828 E(ELEC)=-152.234 | | E(CDIH)=0.278 E(NOE )=52.608 E(PLAN)=13.726 | ------------------------------------------------------------------------------- NBONDS: found 62229 intra-atom interactions NBONDS: found 62378 intra-atom interactions NBONDS: found 62519 intra-atom interactions NBONDS: found 62602 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.47 A apart NBONDS: found 62571 intra-atom interactions NBONDS: found 62610 intra-atom interactions NBONDS: found 62573 intra-atom interactions --------------- step= 8000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=874.082 E(kin)=599.969 temperature=297.310 | | Etotal =274.113 grad(E)=66.750 E(BOND)=197.837 E(ANGL)=354.597 | | E(DIHE)=0.000 E(IMPR)=97.851 E(VDW )=-284.916 E(ELEC)=-136.812 | | E(CDIH)=0.597 E(NOE )=30.028 E(PLAN)=14.930 | ------------------------------------------------------------------------------- NBONDS: found 62551 intra-atom interactions NBONDS: found 62586 intra-atom interactions NBONDS: found 62609 intra-atom interactions NBONDS: found 62661 intra-atom interactions NBONDS: found 62546 intra-atom interactions NBONDS: found 62467 intra-atom interactions --------------- step= 8250 at 4.12500 ps -------------------------------- | E(kin)+E(total)=864.910 E(kin)=623.166 temperature=308.805 | | Etotal =241.744 grad(E)=64.337 E(BOND)=208.402 E(ANGL)=316.436 | | E(DIHE)=0.000 E(IMPR)=78.348 E(VDW )=-290.381 E(ELEC)=-138.981 | | E(CDIH)=2.169 E(NOE )=46.167 E(PLAN)=19.584 | ------------------------------------------------------------------------------- NBONDS: found 62478 intra-atom interactions NBONDS: found 62461 intra-atom interactions NBONDS: found 62478 intra-atom interactions NBONDS: found 62456 intra-atom interactions NBONDS: found 62418 intra-atom interactions NBONDS: found 62393 intra-atom interactions --------------- step= 8500 at 4.25000 ps -------------------------------- | E(kin)+E(total)=879.947 E(kin)=603.701 temperature=299.159 | | Etotal =276.246 grad(E)=67.079 E(BOND)=219.019 E(ANGL)=336.427 | | E(DIHE)=0.000 E(IMPR)=81.850 E(VDW )=-294.964 E(ELEC)=-136.956 | | E(CDIH)=0.964 E(NOE )=49.794 E(PLAN)=20.112 | ------------------------------------------------------------------------------- NBONDS: found 62364 intra-atom interactions NBONDS: found 62369 intra-atom interactions NBONDS: found 62388 intra-atom interactions NBONDS: found 62377 intra-atom interactions NBONDS: found 62431 intra-atom interactions NBONDS: found 62356 intra-atom interactions NBONDS: found 62368 intra-atom interactions NBONDS: found 62331 intra-atom interactions --------------- step= 8750 at 4.37500 ps -------------------------------- | E(kin)+E(total)=873.966 E(kin)=608.830 temperature=301.701 | | Etotal =265.136 grad(E)=66.946 E(BOND)=189.147 E(ANGL)=349.827 | | E(DIHE)=0.000 E(IMPR)=95.671 E(VDW )=-289.250 E(ELEC)=-136.977 | | E(CDIH)=1.094 E(NOE )=37.321 E(PLAN)=18.303 | ------------------------------------------------------------------------------- NBONDS: found 62370 intra-atom interactions NBONDS: found 62372 intra-atom interactions NBONDS: found 62363 intra-atom interactions NBONDS: found 62339 intra-atom interactions NBONDS: found 62322 intra-atom interactions NBONDS: found 62324 intra-atom interactions NBONDS: found 62332 intra-atom interactions --------------- step= 9000 at 4.50000 ps -------------------------------- | E(kin)+E(total)=860.624 E(kin)=608.686 temperature=301.629 | | Etotal =251.938 grad(E)=66.522 E(BOND)=206.451 E(ANGL)=337.237 | | E(DIHE)=0.000 E(IMPR)=87.571 E(VDW )=-289.771 E(ELEC)=-140.786 | | E(CDIH)=1.275 E(NOE )=34.051 E(PLAN)=15.909 | ------------------------------------------------------------------------------- NBONDS: found 62301 intra-atom interactions NBONDS: found 62282 intra-atom interactions NBONDS: found 62281 intra-atom interactions NBONDS: found 62229 intra-atom interactions NBONDS: found 62225 intra-atom interactions NBONDS: found 62138 intra-atom interactions NBONDS: found 62112 intra-atom interactions NBONDS: found 62052 intra-atom interactions --------------- step= 9250 at 4.62500 ps -------------------------------- | E(kin)+E(total)=850.049 E(kin)=621.226 temperature=307.844 | | Etotal =228.822 grad(E)=65.225 E(BOND)=206.112 E(ANGL)=325.409 | | E(DIHE)=0.000 E(IMPR)=80.737 E(VDW )=-285.086 E(ELEC)=-145.773 | | E(CDIH)=0.613 E(NOE )=32.768 E(PLAN)=14.043 | ------------------------------------------------------------------------------- NBONDS: found 62016 intra-atom interactions NBONDS: found 62033 intra-atom interactions NBONDS: found 62090 intra-atom interactions NBONDS: found 61927 intra-atom interactions NBONDS: found 61816 intra-atom interactions NBONDS: found 61672 intra-atom interactions NBONDS: found 61563 intra-atom interactions --------------- step= 9500 at 4.75000 ps -------------------------------- | E(kin)+E(total)=871.784 E(kin)=590.372 temperature=292.554 | | Etotal =281.413 grad(E)=67.610 E(BOND)=198.427 E(ANGL)=360.645 | | E(DIHE)=0.000 E(IMPR)=100.579 E(VDW )=-286.929 E(ELEC)=-139.613 | | E(CDIH)=1.272 E(NOE )=29.123 E(PLAN)=17.909 | ------------------------------------------------------------------------------- NBONDS: found 61487 intra-atom interactions NBONDS: found 61484 intra-atom interactions NBONDS: found 61425 intra-atom interactions NBONDS: found 61391 intra-atom interactions NBONDS: found 61474 intra-atom interactions NBONDS: found 61552 intra-atom interactions NBONDS: found 61669 intra-atom interactions --------------- step= 9750 at 4.87500 ps -------------------------------- | E(kin)+E(total)=875.834 E(kin)=621.086 temperature=307.774 | | Etotal =254.748 grad(E)=66.999 E(BOND)=203.685 E(ANGL)=345.319 | | E(DIHE)=0.000 E(IMPR)=77.058 E(VDW )=-279.233 E(ELEC)=-142.760 | | E(CDIH)=1.226 E(NOE )=29.317 E(PLAN)=20.135 | ------------------------------------------------------------------------------- NBONDS: found 61688 intra-atom interactions NBONDS: found 61683 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.43 A apart NBONDS: found 61669 intra-atom interactions NBONDS: found 61653 intra-atom interactions NBONDS: found 61608 intra-atom interactions NBONDS: found 61602 intra-atom interactions NBONDS: found 61536 intra-atom interactions NBONDS: found 61502 intra-atom interactions --------------- step= 10000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=881.340 E(kin)=614.242 temperature=304.383 | | Etotal =267.099 grad(E)=68.156 E(BOND)=208.390 E(ANGL)=328.074 | | E(DIHE)=0.000 E(IMPR)=94.144 E(VDW )=-282.400 E(ELEC)=-138.024 | | E(CDIH)=3.536 E(NOE )=39.289 E(PLAN)=14.089 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=875.611 E(kin)=605.589 temperature=300.095 | | Etotal =270.022 grad(E)=66.657 E(BOND)=204.723 E(ANGL)=343.802 | | E(DIHE)=0.000 E(IMPR)=89.426 E(VDW )=-286.362 E(ELEC)=-141.483 | | E(CDIH)=1.403 E(NOE )=42.091 E(PLAN)=16.422 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=11.349 E(kin)=13.091 temperature=6.487 | | Etotal =16.753 grad(E)=1.383 E(BOND)=9.907 E(ANGL)=11.740 | | E(DIHE)=0.000 E(IMPR)=6.198 E(VDW )=5.028 E(ELEC)=4.935 | | E(CDIH)=1.103 E(NOE )=6.788 E(PLAN)=2.220 | ------------------------------------------------------------------------------- --------------- averages for last 10000 steps ----------------------------- | E(kin)+E(total)=881.347 E(kin)=604.947 temperature=299.777 | | Etotal =276.400 grad(E)=66.085 E(BOND)=204.827 E(ANGL)=342.459 | | E(DIHE)=0.000 E(IMPR)=87.307 E(VDW )=-282.600 E(ELEC)=-134.800 | | E(CDIH)=1.591 E(NOE )=41.304 E(PLAN)=16.310 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10000 steps ----------------------- | E(kin)+E(total)=22.458 E(kin)=15.227 temperature=7.545 | | Etotal =20.268 grad(E)=1.765 E(BOND)=10.332 E(ANGL)=12.900 | | E(DIHE)=0.000 E(IMPR)=6.964 E(VDW )=5.687 E(ELEC)=7.027 | | E(CDIH)=1.189 E(NOE )=6.349 E(PLAN)=2.199 | ------------------------------------------------------------------------------- %atoms "A -11 -ADE -O2' " and "A -12 -URI -H5' " only 1.50 A apart NBONDS: found 61518 intra-atom interactions NBONDS: found 61496 intra-atom interactions NBONDS: found 61491 intra-atom interactions NBONDS: found 61605 intra-atom interactions NBONDS: found 61642 intra-atom interactions NBONDS: found 61680 intra-atom interactions NBONDS: found 61793 intra-atom interactions --------------- step= 10250 at 5.12500 ps -------------------------------- | E(kin)+E(total)=872.681 E(kin)=603.801 temperature=299.209 | | Etotal =268.881 grad(E)=66.312 E(BOND)=196.366 E(ANGL)=340.049 | | E(DIHE)=0.000 E(IMPR)=97.166 E(VDW )=-283.284 E(ELEC)=-144.548 | | E(CDIH)=0.056 E(NOE )=44.824 E(PLAN)=18.252 | ------------------------------------------------------------------------------- NBONDS: found 61818 intra-atom interactions NBONDS: found 61800 intra-atom interactions NBONDS: found 61785 intra-atom interactions NBONDS: found 61799 intra-atom interactions NBONDS: found 61839 intra-atom interactions NBONDS: found 61882 intra-atom interactions NBONDS: found 61921 intra-atom interactions NBONDS: found 61921 intra-atom interactions NBONDS: found 61913 intra-atom interactions --------------- step= 10500 at 5.25000 ps -------------------------------- | E(kin)+E(total)=878.950 E(kin)=588.912 temperature=291.831 | | Etotal =290.038 grad(E)=68.089 E(BOND)=211.267 E(ANGL)=365.650 | | E(DIHE)=0.000 E(IMPR)=90.197 E(VDW )=-288.060 E(ELEC)=-146.155 | | E(CDIH)=2.167 E(NOE )=38.619 E(PLAN)=16.352 | ------------------------------------------------------------------------------- NBONDS: found 61948 intra-atom interactions NBONDS: found 62029 intra-atom interactions NBONDS: found 62069 intra-atom interactions NBONDS: found 62052 intra-atom interactions NBONDS: found 62073 intra-atom interactions NBONDS: found 62033 intra-atom interactions NBONDS: found 62079 intra-atom interactions NBONDS: found 62071 intra-atom interactions NBONDS: found 62046 intra-atom interactions --------------- step= 10750 at 5.37500 ps -------------------------------- | E(kin)+E(total)=875.494 E(kin)=581.553 temperature=288.184 | | Etotal =293.940 grad(E)=67.602 E(BOND)=207.489 E(ANGL)=347.037 | | E(DIHE)=0.000 E(IMPR)=97.210 E(VDW )=-289.410 E(ELEC)=-128.928 | | E(CDIH)=2.221 E(NOE )=39.573 E(PLAN)=18.748 | ------------------------------------------------------------------------------- NBONDS: found 62041 intra-atom interactions NBONDS: found 62137 intra-atom interactions NBONDS: found 62156 intra-atom interactions NBONDS: found 62240 intra-atom interactions NBONDS: found 62268 intra-atom interactions NBONDS: found 62256 intra-atom interactions NBONDS: found 62273 intra-atom interactions NBONDS: found 62308 intra-atom interactions NBONDS: found 62311 intra-atom interactions --------------- step= 11000 at 5.50000 ps -------------------------------- | E(kin)+E(total)=890.725 E(kin)=614.788 temperature=304.653 | | Etotal =275.937 grad(E)=66.052 E(BOND)=213.725 E(ANGL)=337.986 | | E(DIHE)=0.000 E(IMPR)=81.922 E(VDW )=-286.555 E(ELEC)=-136.869 | | E(CDIH)=3.032 E(NOE )=43.396 E(PLAN)=19.301 | ------------------------------------------------------------------------------- NBONDS: found 62256 intra-atom interactions NBONDS: found 62235 intra-atom interactions NBONDS: found 62183 intra-atom interactions NBONDS: found 62139 intra-atom interactions NBONDS: found 62101 intra-atom interactions NBONDS: found 62072 intra-atom interactions NBONDS: found 62013 intra-atom interactions NBONDS: found 62044 intra-atom interactions NBONDS: found 62048 intra-atom interactions --------------- step= 11250 at 5.62500 ps -------------------------------- | E(kin)+E(total)=898.320 E(kin)=605.895 temperature=300.246 | | Etotal =292.425 grad(E)=66.791 E(BOND)=214.484 E(ANGL)=358.165 | | E(DIHE)=0.000 E(IMPR)=85.544 E(VDW )=-287.200 E(ELEC)=-138.968 | | E(CDIH)=1.525 E(NOE )=45.496 E(PLAN)=13.379 | ------------------------------------------------------------------------------- NBONDS: found 62081 intra-atom interactions NBONDS: found 62121 intra-atom interactions NBONDS: found 62129 intra-atom interactions NBONDS: found 62172 intra-atom interactions NBONDS: found 62248 intra-atom interactions NBONDS: found 62349 intra-atom interactions NBONDS: found 62399 intra-atom interactions NBONDS: found 62451 intra-atom interactions NBONDS: found 62455 intra-atom interactions --------------- step= 11500 at 5.75000 ps -------------------------------- | E(kin)+E(total)=883.012 E(kin)=580.531 temperature=287.678 | | Etotal =302.481 grad(E)=66.063 E(BOND)=220.666 E(ANGL)=358.897 | | E(DIHE)=0.000 E(IMPR)=91.938 E(VDW )=-281.697 E(ELEC)=-140.933 | | E(CDIH)=0.633 E(NOE )=36.191 E(PLAN)=16.785 | ------------------------------------------------------------------------------- NBONDS: found 62440 intra-atom interactions NBONDS: found 62367 intra-atom interactions NBONDS: found 62292 intra-atom interactions NBONDS: found 62188 intra-atom interactions NBONDS: found 62088 intra-atom interactions NBONDS: found 62063 intra-atom interactions NBONDS: found 62054 intra-atom interactions NBONDS: found 62011 intra-atom interactions NBONDS: found 61982 intra-atom interactions NBONDS: found 61962 intra-atom interactions --------------- step= 11750 at 5.87500 ps -------------------------------- | E(kin)+E(total)=888.537 E(kin)=613.608 temperature=304.069 | | Etotal =274.929 grad(E)=66.297 E(BOND)=231.392 E(ANGL)=319.311 | | E(DIHE)=0.000 E(IMPR)=83.174 E(VDW )=-281.001 E(ELEC)=-139.459 | | E(CDIH)=1.450 E(NOE )=43.631 E(PLAN)=16.431 | ------------------------------------------------------------------------------- NBONDS: found 61955 intra-atom interactions NBONDS: found 62018 intra-atom interactions NBONDS: found 62109 intra-atom interactions NBONDS: found 62112 intra-atom interactions NBONDS: found 62142 intra-atom interactions NBONDS: found 62204 intra-atom interactions NBONDS: found 62211 intra-atom interactions NBONDS: found 62210 intra-atom interactions --------------- step= 12000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=893.237 E(kin)=627.298 temperature=310.853 | | Etotal =265.938 grad(E)=66.503 E(BOND)=196.223 E(ANGL)=344.018 | | E(DIHE)=0.000 E(IMPR)=94.383 E(VDW )=-288.982 E(ELEC)=-142.677 | | E(CDIH)=2.848 E(NOE )=45.745 E(PLAN)=14.381 | ------------------------------------------------------------------------------- NBONDS: found 62274 intra-atom interactions NBONDS: found 62335 intra-atom interactions NBONDS: found 62357 intra-atom interactions NBONDS: found 62379 intra-atom interactions NBONDS: found 62419 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.48 A apart NBONDS: found 62541 intra-atom interactions NBONDS: found 62561 intra-atom interactions NBONDS: found 62598 intra-atom interactions NBONDS: found 62650 intra-atom interactions --------------- step= 12250 at 6.12500 ps -------------------------------- | E(kin)+E(total)=854.560 E(kin)=610.418 temperature=302.488 | | Etotal =244.142 grad(E)=65.027 E(BOND)=192.476 E(ANGL)=345.510 | | E(DIHE)=0.000 E(IMPR)=90.477 E(VDW )=-290.618 E(ELEC)=-146.767 | | E(CDIH)=0.648 E(NOE )=35.287 E(PLAN)=17.130 | ------------------------------------------------------------------------------- NBONDS: found 62682 intra-atom interactions NBONDS: found 62632 intra-atom interactions NBONDS: found 62619 intra-atom interactions NBONDS: found 62630 intra-atom interactions NBONDS: found 62668 intra-atom interactions NBONDS: found 62633 intra-atom interactions NBONDS: found 62697 intra-atom interactions %atoms "A -1 -GUA -H5T " and "A -1 -GUA -H5''" only 1.42 A apart NBONDS: found 62561 intra-atom interactions --------------- step= 12500 at 6.25000 ps -------------------------------- | E(kin)+E(total)=880.173 E(kin)=605.012 temperature=299.809 | | Etotal =275.162 grad(E)=67.788 E(BOND)=227.209 E(ANGL)=346.194 | | E(DIHE)=0.000 E(IMPR)=81.581 E(VDW )=-288.787 E(ELEC)=-143.174 | | E(CDIH)=0.895 E(NOE )=35.686 E(PLAN)=15.558 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=880.644 E(kin)=605.473 temperature=300.037 | | Etotal =275.171 grad(E)=66.207 E(BOND)=209.506 E(ANGL)=343.329 | | E(DIHE)=0.000 E(IMPR)=87.456 E(VDW )=-285.000 E(ELEC)=-140.061 | | E(CDIH)=1.455 E(NOE )=42.664 E(PLAN)=15.823 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=11.646 E(kin)=12.108 temperature=6.000 | | Etotal =16.421 grad(E)=1.343 E(BOND)=9.934 E(ANGL)=11.707 | | E(DIHE)=0.000 E(IMPR)=6.744 E(VDW )=4.839 E(ELEC)=5.071 | | E(CDIH)=1.192 E(NOE )=5.486 E(PLAN)=1.679 | ------------------------------------------------------------------------------- --------------- averages for last 12500 steps ----------------------------- | E(kin)+E(total)=881.206 E(kin)=605.052 temperature=299.829 | | Etotal =276.154 grad(E)=66.110 E(BOND)=205.763 E(ANGL)=342.633 | | E(DIHE)=0.000 E(IMPR)=87.337 E(VDW )=-283.080 E(ELEC)=-135.852 | | E(CDIH)=1.564 E(NOE )=41.576 E(PLAN)=16.212 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 12500 steps ----------------------- | E(kin)+E(total)=20.753 E(kin)=14.658 temperature=7.263 | | Etotal =19.565 grad(E)=1.690 E(BOND)=10.423 E(ANGL)=12.675 | | E(DIHE)=0.000 E(IMPR)=6.920 E(VDW )=5.610 E(ELEC)=7.006 | | E(CDIH)=1.191 E(NOE )=6.210 E(PLAN)=2.114 | ------------------------------------------------------------------------------- NBONDS: found 62523 intra-atom interactions NBONDS: found 62497 intra-atom interactions NBONDS: found 62488 intra-atom interactions NBONDS: found 62531 intra-atom interactions NBONDS: found 62535 intra-atom interactions NBONDS: found 62487 intra-atom interactions NBONDS: found 62444 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.48 A apart NBONDS: found 62429 intra-atom interactions NBONDS: found 62435 intra-atom interactions NBONDS: found 62425 intra-atom interactions NBONDS: found 62336 intra-atom interactions --------------- step= 12750 at 6.37500 ps -------------------------------- | E(kin)+E(total)=867.353 E(kin)=609.755 temperature=302.159 | | Etotal =257.598 grad(E)=63.832 E(BOND)=200.474 E(ANGL)=335.164 | | E(DIHE)=0.000 E(IMPR)=81.224 E(VDW )=-282.346 E(ELEC)=-144.391 | | E(CDIH)=2.571 E(NOE )=51.256 E(PLAN)=13.647 | ------------------------------------------------------------------------------- NBONDS: found 62159 intra-atom interactions NBONDS: found 62088 intra-atom interactions NBONDS: found 62048 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.49 A apart NBONDS: found 61964 intra-atom interactions NBONDS: found 61937 intra-atom interactions NBONDS: found 61935 intra-atom interactions NBONDS: found 61920 intra-atom interactions --------------- step= 13000 at 6.50000 ps -------------------------------- | E(kin)+E(total)=882.440 E(kin)=594.373 temperature=294.537 | | Etotal =288.067 grad(E)=67.453 E(BOND)=212.039 E(ANGL)=360.353 | | E(DIHE)=0.000 E(IMPR)=82.979 E(VDW )=-286.623 E(ELEC)=-150.649 | | E(CDIH)=0.004 E(NOE )=54.202 E(PLAN)=15.762 | ------------------------------------------------------------------------------- NBONDS: found 61959 intra-atom interactions NBONDS: found 61986 intra-atom interactions NBONDS: found 61928 intra-atom interactions NBONDS: found 61908 intra-atom interactions NBONDS: found 61885 intra-atom interactions NBONDS: found 61890 intra-atom interactions --------------- step= 13250 at 6.62500 ps -------------------------------- | E(kin)+E(total)=872.193 E(kin)=593.433 temperature=294.071 | | Etotal =278.760 grad(E)=64.670 E(BOND)=208.579 E(ANGL)=353.494 | | E(DIHE)=0.000 E(IMPR)=81.594 E(VDW )=-282.858 E(ELEC)=-138.338 | | E(CDIH)=1.639 E(NOE )=39.007 E(PLAN)=15.643 | ------------------------------------------------------------------------------- NBONDS: found 61977 intra-atom interactions NBONDS: found 62160 intra-atom interactions NBONDS: found 62293 intra-atom interactions NBONDS: found 62272 intra-atom interactions NBONDS: found 62225 intra-atom interactions NBONDS: found 62205 intra-atom interactions --------------- step= 13500 at 6.75000 ps -------------------------------- | E(kin)+E(total)=880.108 E(kin)=610.202 temperature=302.381 | | Etotal =269.907 grad(E)=65.772 E(BOND)=220.866 E(ANGL)=348.108 | | E(DIHE)=0.000 E(IMPR)=77.862 E(VDW )=-286.011 E(ELEC)=-147.317 | | E(CDIH)=1.270 E(NOE )=36.180 E(PLAN)=18.947 | ------------------------------------------------------------------------------- NBONDS: found 62053 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.46 A apart NBONDS: found 62021 intra-atom interactions NBONDS: found 61943 intra-atom interactions NBONDS: found 61899 intra-atom interactions NBONDS: found 61907 intra-atom interactions NBONDS: found 61849 intra-atom interactions NBONDS: found 61753 intra-atom interactions --------------- step= 13750 at 6.87500 ps -------------------------------- | E(kin)+E(total)=871.473 E(kin)=599.634 temperature=297.144 | | Etotal =271.839 grad(E)=66.372 E(BOND)=226.731 E(ANGL)=334.360 | | E(DIHE)=0.000 E(IMPR)=85.018 E(VDW )=-289.210 E(ELEC)=-138.364 | | E(CDIH)=0.907 E(NOE )=35.680 E(PLAN)=16.717 | ------------------------------------------------------------------------------- NBONDS: found 61647 intra-atom interactions NBONDS: found 61597 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.46 A apart NBONDS: found 61562 intra-atom interactions NBONDS: found 61537 intra-atom interactions NBONDS: found 61519 intra-atom interactions NBONDS: found 61532 intra-atom interactions NBONDS: found 61517 intra-atom interactions NBONDS: found 61498 intra-atom interactions --------------- step= 14000 at 7.00000 ps -------------------------------- | E(kin)+E(total)=887.000 E(kin)=615.139 temperature=304.827 | | Etotal =271.861 grad(E)=66.760 E(BOND)=206.492 E(ANGL)=341.615 | | E(DIHE)=0.000 E(IMPR)=93.365 E(VDW )=-290.806 E(ELEC)=-128.954 | | E(CDIH)=0.648 E(NOE )=35.121 E(PLAN)=14.380 | ------------------------------------------------------------------------------- NBONDS: found 61514 intra-atom interactions NBONDS: found 61498 intra-atom interactions NBONDS: found 61454 intra-atom interactions NBONDS: found 61423 intra-atom interactions NBONDS: found 61485 intra-atom interactions NBONDS: found 61529 intra-atom interactions --------------- step= 14250 at 7.12500 ps -------------------------------- | E(kin)+E(total)=878.438 E(kin)=613.537 temperature=304.033 | | Etotal =264.901 grad(E)=65.040 E(BOND)=226.112 E(ANGL)=321.186 | | E(DIHE)=0.000 E(IMPR)=83.253 E(VDW )=-286.048 E(ELEC)=-137.039 | | E(CDIH)=0.356 E(NOE )=43.237 E(PLAN)=13.846 | ------------------------------------------------------------------------------- NBONDS: found 61556 intra-atom interactions NBONDS: found 61592 intra-atom interactions NBONDS: found 61630 intra-atom interactions NBONDS: found 61646 intra-atom interactions NBONDS: found 61724 intra-atom interactions NBONDS: found 61807 intra-atom interactions NBONDS: found 61921 intra-atom interactions --------------- step= 14500 at 7.25000 ps -------------------------------- | E(kin)+E(total)=881.333 E(kin)=596.027 temperature=295.356 | | Etotal =285.306 grad(E)=66.450 E(BOND)=213.262 E(ANGL)=353.828 | | E(DIHE)=0.000 E(IMPR)=83.366 E(VDW )=-273.571 E(ELEC)=-152.865 | | E(CDIH)=0.755 E(NOE )=39.942 E(PLAN)=20.589 | ------------------------------------------------------------------------------- NBONDS: found 62065 intra-atom interactions NBONDS: found 62129 intra-atom interactions NBONDS: found 62177 intra-atom interactions NBONDS: found 62092 intra-atom interactions NBONDS: found 61999 intra-atom interactions NBONDS: found 61978 intra-atom interactions --------------- step= 14750 at 7.37500 ps -------------------------------- | E(kin)+E(total)=860.742 E(kin)=616.547 temperature=305.525 | | Etotal =244.195 grad(E)=66.059 E(BOND)=202.245 E(ANGL)=333.444 | | E(DIHE)=0.000 E(IMPR)=84.375 E(VDW )=-282.178 E(ELEC)=-149.116 | | E(CDIH)=0.882 E(NOE )=38.144 E(PLAN)=16.399 | ------------------------------------------------------------------------------- NBONDS: found 62068 intra-atom interactions NBONDS: found 62135 intra-atom interactions NBONDS: found 62131 intra-atom interactions NBONDS: found 62190 intra-atom interactions NBONDS: found 62191 intra-atom interactions NBONDS: found 62236 intra-atom interactions NBONDS: found 62291 intra-atom interactions NBONDS: found 62356 intra-atom interactions --------------- step= 15000 at 7.50000 ps -------------------------------- | E(kin)+E(total)=889.495 E(kin)=587.316 temperature=291.040 | | Etotal =302.180 grad(E)=67.660 E(BOND)=219.789 E(ANGL)=362.293 | | E(DIHE)=0.000 E(IMPR)=77.871 E(VDW )=-292.464 E(ELEC)=-137.991 | | E(CDIH)=1.888 E(NOE )=55.591 E(PLAN)=15.202 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=877.200 E(kin)=605.435 temperature=300.019 | | Etotal =271.765 grad(E)=66.338 E(BOND)=213.154 E(ANGL)=342.681 | | E(DIHE)=0.000 E(IMPR)=85.102 E(VDW )=-283.043 E(ELEC)=-143.607 | | E(CDIH)=1.379 E(NOE )=39.888 E(PLAN)=16.212 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.513 E(kin)=12.391 temperature=6.140 | | Etotal =15.209 grad(E)=1.401 E(BOND)=9.495 E(ANGL)=11.346 | | E(DIHE)=0.000 E(IMPR)=5.704 E(VDW )=5.389 E(ELEC)=6.340 | | E(CDIH)=0.991 E(NOE )=5.051 E(PLAN)=2.063 | ------------------------------------------------------------------------------- --------------- averages for last 15000 steps ----------------------------- | E(kin)+E(total)=880.539 E(kin)=605.116 temperature=299.860 | | Etotal =275.423 grad(E)=66.148 E(BOND)=206.995 E(ANGL)=342.641 | | E(DIHE)=0.000 E(IMPR)=86.965 E(VDW )=-283.074 E(ELEC)=-137.144 | | E(CDIH)=1.533 E(NOE )=41.295 E(PLAN)=16.212 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 15000 steps ----------------------- | E(kin)+E(total)=19.396 E(kin)=14.306 temperature=7.089 | | Etotal =18.980 grad(E)=1.648 E(BOND)=10.637 E(ANGL)=12.464 | | E(DIHE)=0.000 E(IMPR)=6.784 E(VDW )=5.574 E(ELEC)=7.480 | | E(CDIH)=1.162 E(NOE )=6.065 E(PLAN)=2.106 | ------------------------------------------------------------------------------- NBONDS: found 62454 intra-atom interactions NBONDS: found 62521 intra-atom interactions NBONDS: found 62570 intra-atom interactions NBONDS: found 62573 intra-atom interactions NBONDS: found 62516 intra-atom interactions NBONDS: found 62528 intra-atom interactions NBONDS: found 62510 intra-atom interactions NBONDS: found 62451 intra-atom interactions --------------- step= 15250 at 7.62500 ps -------------------------------- | E(kin)+E(total)=885.749 E(kin)=587.662 temperature=291.211 | | Etotal =298.087 grad(E)=68.373 E(BOND)=217.083 E(ANGL)=366.811 | | E(DIHE)=0.000 E(IMPR)=88.108 E(VDW )=-285.326 E(ELEC)=-148.600 | | E(CDIH)=0.851 E(NOE )=43.736 E(PLAN)=15.424 | ------------------------------------------------------------------------------- NBONDS: found 62431 intra-atom interactions NBONDS: found 62303 intra-atom interactions NBONDS: found 62250 intra-atom interactions NBONDS: found 62297 intra-atom interactions NBONDS: found 62296 intra-atom interactions NBONDS: found 62327 intra-atom interactions NBONDS: found 62320 intra-atom interactions --------------- step= 15500 at 7.75000 ps -------------------------------- | E(kin)+E(total)=868.991 E(kin)=607.014 temperature=300.801 | | Etotal =261.977 grad(E)=66.520 E(BOND)=205.609 E(ANGL)=335.096 | | E(DIHE)=0.000 E(IMPR)=95.449 E(VDW )=-288.105 E(ELEC)=-147.402 | | E(CDIH)=0.321 E(NOE )=42.708 E(PLAN)=18.302 | ------------------------------------------------------------------------------- NBONDS: found 62293 intra-atom interactions NBONDS: found 62304 intra-atom interactions NBONDS: found 62343 intra-atom interactions NBONDS: found 62389 intra-atom interactions NBONDS: found 62489 intra-atom interactions NBONDS: found 62660 intra-atom interactions NBONDS: found 62657 intra-atom interactions --------------- step= 15750 at 7.87500 ps -------------------------------- | E(kin)+E(total)=878.549 E(kin)=590.519 temperature=292.627 | | Etotal =288.030 grad(E)=68.719 E(BOND)=223.390 E(ANGL)=351.271 | | E(DIHE)=0.000 E(IMPR)=82.426 E(VDW )=-287.672 E(ELEC)=-146.945 | | E(CDIH)=2.137 E(NOE )=46.447 E(PLAN)=16.976 | ------------------------------------------------------------------------------- NBONDS: found 62662 intra-atom interactions NBONDS: found 62730 intra-atom interactions NBONDS: found 62758 intra-atom interactions NBONDS: found 62815 intra-atom interactions NBONDS: found 62856 intra-atom interactions NBONDS: found 62885 intra-atom interactions --------------- step= 16000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=880.511 E(kin)=614.739 temperature=304.629 | | Etotal =265.771 grad(E)=66.062 E(BOND)=199.110 E(ANGL)=347.964 | | E(DIHE)=0.000 E(IMPR)=88.366 E(VDW )=-286.857 E(ELEC)=-144.551 | | E(CDIH)=1.493 E(NOE )=43.652 E(PLAN)=16.595 | ------------------------------------------------------------------------------- NBONDS: found 62954 intra-atom interactions NBONDS: found 62985 intra-atom interactions NBONDS: found 62976 intra-atom interactions NBONDS: found 63037 intra-atom interactions NBONDS: found 63019 intra-atom interactions NBONDS: found 62997 intra-atom interactions NBONDS: found 63012 intra-atom interactions NBONDS: found 62965 intra-atom interactions --------------- step= 16250 at 8.12500 ps -------------------------------- | E(kin)+E(total)=888.018 E(kin)=607.428 temperature=301.006 | | Etotal =280.590 grad(E)=66.285 E(BOND)=210.517 E(ANGL)=358.661 | | E(DIHE)=0.000 E(IMPR)=86.485 E(VDW )=-293.710 E(ELEC)=-141.823 | | E(CDIH)=0.110 E(NOE )=44.664 E(PLAN)=15.686 | ------------------------------------------------------------------------------- NBONDS: found 62912 intra-atom interactions NBONDS: found 62882 intra-atom interactions NBONDS: found 62797 intra-atom interactions NBONDS: found 62767 intra-atom interactions NBONDS: found 62776 intra-atom interactions NBONDS: found 62722 intra-atom interactions NBONDS: found 62632 intra-atom interactions NBONDS: found 62637 intra-atom interactions --------------- step= 16500 at 8.25000 ps -------------------------------- | E(kin)+E(total)=867.544 E(kin)=608.237 temperature=301.407 | | Etotal =259.307 grad(E)=65.982 E(BOND)=223.131 E(ANGL)=324.096 | | E(DIHE)=0.000 E(IMPR)=90.480 E(VDW )=-290.411 E(ELEC)=-144.709 | | E(CDIH)=0.702 E(NOE )=37.794 E(PLAN)=18.224 | ------------------------------------------------------------------------------- NBONDS: found 62641 intra-atom interactions NBONDS: found 62624 intra-atom interactions NBONDS: found 62599 intra-atom interactions NBONDS: found 62536 intra-atom interactions NBONDS: found 62486 intra-atom interactions NBONDS: found 62397 intra-atom interactions NBONDS: found 62346 intra-atom interactions NBONDS: found 62325 intra-atom interactions NBONDS: found 62321 intra-atom interactions NBONDS: found 62286 intra-atom interactions --------------- step= 16750 at 8.37500 ps -------------------------------- | E(kin)+E(total)=898.128 E(kin)=613.108 temperature=303.821 | | Etotal =285.021 grad(E)=66.605 E(BOND)=213.103 E(ANGL)=341.087 | | E(DIHE)=0.000 E(IMPR)=96.450 E(VDW )=-283.402 E(ELEC)=-143.532 | | E(CDIH)=0.551 E(NOE )=42.229 E(PLAN)=18.534 | ------------------------------------------------------------------------------- NBONDS: found 62241 intra-atom interactions NBONDS: found 62350 intra-atom interactions NBONDS: found 62438 intra-atom interactions NBONDS: found 62397 intra-atom interactions NBONDS: found 62414 intra-atom interactions NBONDS: found 62358 intra-atom interactions NBONDS: found 62249 intra-atom interactions --------------- step= 17000 at 8.50000 ps -------------------------------- | E(kin)+E(total)=870.229 E(kin)=609.254 temperature=301.911 | | Etotal =260.976 grad(E)=66.886 E(BOND)=215.133 E(ANGL)=340.494 | | E(DIHE)=0.000 E(IMPR)=82.008 E(VDW )=-286.739 E(ELEC)=-152.820 | | E(CDIH)=1.245 E(NOE )=44.684 E(PLAN)=16.971 | ------------------------------------------------------------------------------- NBONDS: found 62234 intra-atom interactions NBONDS: found 62252 intra-atom interactions NBONDS: found 62247 intra-atom interactions NBONDS: found 62237 intra-atom interactions NBONDS: found 62250 intra-atom interactions NBONDS: found 62220 intra-atom interactions NBONDS: found 62266 intra-atom interactions NBONDS: found 62323 intra-atom interactions NBONDS: found 62317 intra-atom interactions --------------- step= 17250 at 8.62500 ps -------------------------------- | E(kin)+E(total)=865.963 E(kin)=597.195 temperature=295.935 | | Etotal =268.768 grad(E)=66.287 E(BOND)=217.767 E(ANGL)=338.565 | | E(DIHE)=0.000 E(IMPR)=82.105 E(VDW )=-287.111 E(ELEC)=-139.894 | | E(CDIH)=1.595 E(NOE )=41.315 E(PLAN)=14.425 | ------------------------------------------------------------------------------- NBONDS: found 62331 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.48 A apart NBONDS: found 62281 intra-atom interactions NBONDS: found 62240 intra-atom interactions NBONDS: found 62227 intra-atom interactions NBONDS: found 62167 intra-atom interactions NBONDS: found 62146 intra-atom interactions NBONDS: found 62174 intra-atom interactions NBONDS: found 62133 intra-atom interactions NBONDS: found 62106 intra-atom interactions --------------- step= 17500 at 8.75000 ps -------------------------------- | E(kin)+E(total)=861.657 E(kin)=593.333 temperature=294.021 | | Etotal =268.324 grad(E)=67.558 E(BOND)=224.231 E(ANGL)=335.480 | | E(DIHE)=0.000 E(IMPR)=84.117 E(VDW )=-291.792 E(ELEC)=-138.297 | | E(CDIH)=1.277 E(NOE )=37.349 E(PLAN)=15.959 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=875.259 E(kin)=605.588 temperature=300.094 | | Etotal =269.671 grad(E)=66.874 E(BOND)=211.834 E(ANGL)=341.645 | | E(DIHE)=0.000 E(IMPR)=88.642 E(VDW )=-286.910 E(ELEC)=-144.454 | | E(CDIH)=1.170 E(NOE )=41.429 E(PLAN)=16.314 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.491 E(kin)=12.121 temperature=6.007 | | Etotal =15.608 grad(E)=1.416 E(BOND)=9.748 E(ANGL)=11.227 | | E(DIHE)=0.000 E(IMPR)=6.590 E(VDW )=4.920 E(ELEC)=5.975 | | E(CDIH)=0.888 E(NOE )=5.407 E(PLAN)=1.722 | ------------------------------------------------------------------------------- --------------- averages for last 17500 steps ----------------------------- | E(kin)+E(total)=879.784 E(kin)=605.183 temperature=299.894 | | Etotal =274.601 grad(E)=66.252 E(BOND)=207.686 E(ANGL)=342.499 | | E(DIHE)=0.000 E(IMPR)=87.204 E(VDW )=-283.622 E(ELEC)=-138.189 | | E(CDIH)=1.481 E(NOE )=41.314 E(PLAN)=16.227 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 17500 steps ----------------------- | E(kin)+E(total)=18.483 E(kin)=14.015 temperature=6.945 | | Etotal =18.645 grad(E)=1.636 E(BOND)=10.650 E(ANGL)=12.299 | | E(DIHE)=0.000 E(IMPR)=6.782 E(VDW )=5.647 E(ELEC)=7.720 | | E(CDIH)=1.134 E(NOE )=5.976 E(PLAN)=2.055 | ------------------------------------------------------------------------------- NBONDS: found 62067 intra-atom interactions NBONDS: found 62069 intra-atom interactions NBONDS: found 62028 intra-atom interactions NBONDS: found 62027 intra-atom interactions NBONDS: found 61999 intra-atom interactions NBONDS: found 62002 intra-atom interactions NBONDS: found 62041 intra-atom interactions NBONDS: found 62014 intra-atom interactions NBONDS: found 62021 intra-atom interactions --------------- step= 17750 at 8.87500 ps -------------------------------- | E(kin)+E(total)=880.551 E(kin)=617.675 temperature=306.084 | | Etotal =262.876 grad(E)=67.545 E(BOND)=205.449 E(ANGL)=347.472 | | E(DIHE)=0.000 E(IMPR)=91.931 E(VDW )=-282.370 E(ELEC)=-152.782 | | E(CDIH)=1.313 E(NOE )=28.887 E(PLAN)=22.976 | ------------------------------------------------------------------------------- NBONDS: found 61992 intra-atom interactions NBONDS: found 61974 intra-atom interactions NBONDS: found 61988 intra-atom interactions NBONDS: found 61944 intra-atom interactions NBONDS: found 61942 intra-atom interactions NBONDS: found 61964 intra-atom interactions NBONDS: found 61923 intra-atom interactions NBONDS: found 61971 intra-atom interactions NBONDS: found 61955 intra-atom interactions NBONDS: found 62010 intra-atom interactions --------------- step= 18000 at 9.00000 ps -------------------------------- | E(kin)+E(total)=865.993 E(kin)=617.562 temperature=306.028 | | Etotal =248.432 grad(E)=66.103 E(BOND)=219.698 E(ANGL)=321.616 | | E(DIHE)=0.000 E(IMPR)=96.166 E(VDW )=-297.852 E(ELEC)=-138.827 | | E(CDIH)=0.813 E(NOE )=33.711 E(PLAN)=13.106 | ------------------------------------------------------------------------------- NBONDS: found 62065 intra-atom interactions NBONDS: found 62116 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.48 A apart NBONDS: found 62173 intra-atom interactions NBONDS: found 62201 intra-atom interactions NBONDS: found 62232 intra-atom interactions NBONDS: found 62196 intra-atom interactions NBONDS: found 62145 intra-atom interactions NBONDS: found 62149 intra-atom interactions --------------- step= 18250 at 9.12500 ps -------------------------------- | E(kin)+E(total)=878.371 E(kin)=570.440 temperature=282.677 | | Etotal =307.931 grad(E)=67.192 E(BOND)=233.601 E(ANGL)=345.023 | | E(DIHE)=0.000 E(IMPR)=90.948 E(VDW )=-285.174 E(ELEC)=-131.428 | | E(CDIH)=0.610 E(NOE )=40.061 E(PLAN)=14.292 | ------------------------------------------------------------------------------- NBONDS: found 62100 intra-atom interactions NBONDS: found 62145 intra-atom interactions NBONDS: found 62057 intra-atom interactions NBONDS: found 62123 intra-atom interactions NBONDS: found 62145 intra-atom interactions NBONDS: found 62236 intra-atom interactions --------------- step= 18500 at 9.25000 ps -------------------------------- | E(kin)+E(total)=856.291 E(kin)=595.008 temperature=294.852 | | Etotal =261.282 grad(E)=66.561 E(BOND)=204.548 E(ANGL)=335.819 | | E(DIHE)=0.000 E(IMPR)=95.253 E(VDW )=-292.268 E(ELEC)=-134.804 | | E(CDIH)=0.721 E(NOE )=39.883 E(PLAN)=12.128 | ------------------------------------------------------------------------------- NBONDS: found 62230 intra-atom interactions NBONDS: found 62351 intra-atom interactions NBONDS: found 62385 intra-atom interactions NBONDS: found 62555 intra-atom interactions NBONDS: found 62627 intra-atom interactions NBONDS: found 62628 intra-atom interactions NBONDS: found 62635 intra-atom interactions --------------- step= 18750 at 9.37500 ps -------------------------------- | E(kin)+E(total)=889.441 E(kin)=612.261 temperature=303.401 | | Etotal =277.179 grad(E)=65.868 E(BOND)=210.639 E(ANGL)=349.074 | | E(DIHE)=0.000 E(IMPR)=93.415 E(VDW )=-290.491 E(ELEC)=-143.501 | | E(CDIH)=1.356 E(NOE )=40.318 E(PLAN)=16.369 | ------------------------------------------------------------------------------- NBONDS: found 62665 intra-atom interactions NBONDS: found 62669 intra-atom interactions NBONDS: found 62718 intra-atom interactions NBONDS: found 62746 intra-atom interactions NBONDS: found 62744 intra-atom interactions NBONDS: found 62720 intra-atom interactions NBONDS: found 62708 intra-atom interactions NBONDS: found 62600 intra-atom interactions --------------- step= 19000 at 9.50000 ps -------------------------------- | E(kin)+E(total)=885.486 E(kin)=603.188 temperature=298.905 | | Etotal =282.298 grad(E)=68.094 E(BOND)=217.301 E(ANGL)=351.601 | | E(DIHE)=0.000 E(IMPR)=84.374 E(VDW )=-289.366 E(ELEC)=-133.846 | | E(CDIH)=0.414 E(NOE )=38.578 E(PLAN)=13.243 | ------------------------------------------------------------------------------- NBONDS: found 62530 intra-atom interactions NBONDS: found 62555 intra-atom interactions NBONDS: found 62558 intra-atom interactions NBONDS: found 62515 intra-atom interactions NBONDS: found 62517 intra-atom interactions NBONDS: found 62503 intra-atom interactions NBONDS: found 62512 intra-atom interactions --------------- step= 19250 at 9.62500 ps -------------------------------- | E(kin)+E(total)=887.457 E(kin)=591.638 temperature=293.181 | | Etotal =295.819 grad(E)=67.759 E(BOND)=235.968 E(ANGL)=350.962 | | E(DIHE)=0.000 E(IMPR)=91.374 E(VDW )=-292.069 E(ELEC)=-143.191 | | E(CDIH)=0.701 E(NOE )=38.065 E(PLAN)=14.008 | ------------------------------------------------------------------------------- NBONDS: found 62559 intra-atom interactions NBONDS: found 62583 intra-atom interactions NBONDS: found 62542 intra-atom interactions NBONDS: found 62542 intra-atom interactions NBONDS: found 62536 intra-atom interactions NBONDS: found 62496 intra-atom interactions NBONDS: found 62520 intra-atom interactions NBONDS: found 62534 intra-atom interactions --------------- step= 19500 at 9.75000 ps -------------------------------- | E(kin)+E(total)=880.528 E(kin)=597.764 temperature=296.217 | | Etotal =282.765 grad(E)=69.172 E(BOND)=218.465 E(ANGL)=342.398 | | E(DIHE)=0.000 E(IMPR)=99.639 E(VDW )=-287.914 E(ELEC)=-136.251 | | E(CDIH)=0.987 E(NOE )=30.070 E(PLAN)=15.370 | ------------------------------------------------------------------------------- NBONDS: found 62477 intra-atom interactions NBONDS: found 62482 intra-atom interactions NBONDS: found 62511 intra-atom interactions NBONDS: found 62506 intra-atom interactions NBONDS: found 62505 intra-atom interactions NBONDS: found 62501 intra-atom interactions NBONDS: found 62484 intra-atom interactions NBONDS: found 62422 intra-atom interactions --------------- step= 19750 at 9.87500 ps -------------------------------- | E(kin)+E(total)=868.816 E(kin)=625.926 temperature=310.173 | | Etotal =242.890 grad(E)=63.680 E(BOND)=205.389 E(ANGL)=321.397 | | E(DIHE)=0.000 E(IMPR)=84.588 E(VDW )=-290.073 E(ELEC)=-145.881 | | E(CDIH)=1.012 E(NOE )=51.034 E(PLAN)=15.425 | ------------------------------------------------------------------------------- NBONDS: found 62371 intra-atom interactions NBONDS: found 62381 intra-atom interactions NBONDS: found 62319 intra-atom interactions NBONDS: found 62338 intra-atom interactions NBONDS: found 62277 intra-atom interactions NBONDS: found 62186 intra-atom interactions NBONDS: found 62174 intra-atom interactions NBONDS: found 62244 intra-atom interactions --------------- step= 20000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=870.729 E(kin)=613.640 temperature=304.085 | | Etotal =257.089 grad(E)=66.601 E(BOND)=216.040 E(ANGL)=317.715 | | E(DIHE)=0.000 E(IMPR)=94.931 E(VDW )=-291.056 E(ELEC)=-133.149 | | E(CDIH)=1.353 E(NOE )=36.355 E(PLAN)=14.900 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=876.559 E(kin)=605.451 temperature=300.026 | | Etotal =271.108 grad(E)=66.857 E(BOND)=214.318 E(ANGL)=341.713 | | E(DIHE)=0.000 E(IMPR)=87.915 E(VDW )=-289.602 E(ELEC)=-140.741 | | E(CDIH)=1.408 E(NOE )=40.191 E(PLAN)=15.906 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.467 E(kin)=12.423 temperature=6.156 | | Etotal =14.590 grad(E)=1.385 E(BOND)=9.359 E(ANGL)=10.842 | | E(DIHE)=0.000 E(IMPR)=6.388 E(VDW )=4.617 E(ELEC)=6.291 | | E(CDIH)=1.124 E(NOE )=5.250 E(PLAN)=2.470 | ------------------------------------------------------------------------------- --------------- averages for last 20000 steps ----------------------------- | E(kin)+E(total)=879.381 E(kin)=605.217 temperature=299.910 | | Etotal =274.165 grad(E)=66.327 E(BOND)=208.515 E(ANGL)=342.401 | | E(DIHE)=0.000 E(IMPR)=87.293 E(VDW )=-284.369 E(ELEC)=-138.508 | | E(CDIH)=1.472 E(NOE )=41.174 E(PLAN)=16.187 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 20000 steps ----------------------- | E(kin)+E(total)=17.579 E(kin)=13.827 temperature=6.852 | | Etotal =18.224 grad(E)=1.620 E(BOND)=10.724 E(ANGL)=12.130 | | E(DIHE)=0.000 E(IMPR)=6.738 E(VDW )=5.872 E(ELEC)=7.603 | | E(CDIH)=1.133 E(NOE )=5.902 E(PLAN)=2.114 | ------------------------------------------------------------------------------- NBONDS: found 62331 intra-atom interactions NBONDS: found 62421 intra-atom interactions NBONDS: found 62528 intra-atom interactions NBONDS: found 62599 intra-atom interactions NBONDS: found 62702 intra-atom interactions NBONDS: found 62787 intra-atom interactions NBONDS: found 62853 intra-atom interactions NBONDS: found 62822 intra-atom interactions --------------- step= 20250 at 10.12500 ps -------------------------------- | E(kin)+E(total)=854.288 E(kin)=605.569 temperature=300.085 | | Etotal =248.719 grad(E)=66.809 E(BOND)=222.691 E(ANGL)=330.139 | | E(DIHE)=0.000 E(IMPR)=78.560 E(VDW )=-295.207 E(ELEC)=-149.177 | | E(CDIH)=2.445 E(NOE )=42.296 E(PLAN)=16.973 | ------------------------------------------------------------------------------- NBONDS: found 62790 intra-atom interactions NBONDS: found 62696 intra-atom interactions NBONDS: found 62719 intra-atom interactions NBONDS: found 62712 intra-atom interactions NBONDS: found 62680 intra-atom interactions NBONDS: found 62702 intra-atom interactions --------------- step= 20500 at 10.25000 ps -------------------------------- | E(kin)+E(total)=878.165 E(kin)=613.820 temperature=304.173 | | Etotal =264.346 grad(E)=68.301 E(BOND)=195.554 E(ANGL)=351.414 | | E(DIHE)=0.000 E(IMPR)=90.912 E(VDW )=-289.409 E(ELEC)=-149.176 | | E(CDIH)=2.594 E(NOE )=47.170 E(PLAN)=15.286 | ------------------------------------------------------------------------------- NBONDS: found 62760 intra-atom interactions NBONDS: found 62767 intra-atom interactions NBONDS: found 62757 intra-atom interactions NBONDS: found 62741 intra-atom interactions NBONDS: found 62633 intra-atom interactions NBONDS: found 62565 intra-atom interactions NBONDS: found 62507 intra-atom interactions NBONDS: found 62452 intra-atom interactions NBONDS: found 62355 intra-atom interactions --------------- step= 20750 at 10.37500 ps -------------------------------- | E(kin)+E(total)=873.825 E(kin)=618.415 temperature=306.451 | | Etotal =255.410 grad(E)=67.635 E(BOND)=220.075 E(ANGL)=328.649 | | E(DIHE)=0.000 E(IMPR)=79.009 E(VDW )=-289.900 E(ELEC)=-137.986 | | E(CDIH)=1.907 E(NOE )=38.622 E(PLAN)=15.035 | ------------------------------------------------------------------------------- NBONDS: found 62356 intra-atom interactions NBONDS: found 62375 intra-atom interactions NBONDS: found 62334 intra-atom interactions NBONDS: found 62318 intra-atom interactions NBONDS: found 62371 intra-atom interactions NBONDS: found 62360 intra-atom interactions NBONDS: found 62358 intra-atom interactions NBONDS: found 62386 intra-atom interactions NBONDS: found 62424 intra-atom interactions NBONDS: found 62421 intra-atom interactions NBONDS: found 62528 intra-atom interactions --------------- step= 21000 at 10.50000 ps -------------------------------- | E(kin)+E(total)=868.227 E(kin)=609.512 temperature=302.039 | | Etotal =258.715 grad(E)=67.079 E(BOND)=214.735 E(ANGL)=342.891 | | E(DIHE)=0.000 E(IMPR)=81.468 E(VDW )=-293.631 E(ELEC)=-138.203 | | E(CDIH)=3.500 E(NOE )=32.733 E(PLAN)=15.222 | ------------------------------------------------------------------------------- NBONDS: found 62523 intra-atom interactions NBONDS: found 62509 intra-atom interactions NBONDS: found 62509 intra-atom interactions NBONDS: found 62497 intra-atom interactions NBONDS: found 62457 intra-atom interactions NBONDS: found 62480 intra-atom interactions NBONDS: found 62392 intra-atom interactions NBONDS: found 62325 intra-atom interactions --------------- step= 21250 at 10.62500 ps -------------------------------- | E(kin)+E(total)=862.569 E(kin)=599.711 temperature=297.182 | | Etotal =262.858 grad(E)=65.924 E(BOND)=214.929 E(ANGL)=341.291 | | E(DIHE)=0.000 E(IMPR)=92.385 E(VDW )=-284.761 E(ELEC)=-147.062 | | E(CDIH)=1.344 E(NOE )=32.265 E(PLAN)=12.467 | ------------------------------------------------------------------------------- NBONDS: found 62270 intra-atom interactions NBONDS: found 62141 intra-atom interactions NBONDS: found 62016 intra-atom interactions NBONDS: found 61849 intra-atom interactions NBONDS: found 61711 intra-atom interactions NBONDS: found 61664 intra-atom interactions NBONDS: found 61594 intra-atom interactions NBONDS: found 61582 intra-atom interactions --------------- step= 21500 at 10.75000 ps -------------------------------- | E(kin)+E(total)=890.098 E(kin)=595.326 temperature=295.009 | | Etotal =294.772 grad(E)=70.181 E(BOND)=230.620 E(ANGL)=346.796 | | E(DIHE)=0.000 E(IMPR)=89.259 E(VDW )=-288.067 E(ELEC)=-143.933 | | E(CDIH)=0.449 E(NOE )=43.165 E(PLAN)=16.483 | ------------------------------------------------------------------------------- NBONDS: found 61599 intra-atom interactions NBONDS: found 61583 intra-atom interactions NBONDS: found 61637 intra-atom interactions NBONDS: found 61683 intra-atom interactions NBONDS: found 61729 intra-atom interactions NBONDS: found 61803 intra-atom interactions NBONDS: found 61734 intra-atom interactions NBONDS: found 61668 intra-atom interactions --------------- step= 21750 at 10.87500 ps -------------------------------- | E(kin)+E(total)=877.415 E(kin)=603.242 temperature=298.932 | | Etotal =274.173 grad(E)=66.387 E(BOND)=219.049 E(ANGL)=343.248 | | E(DIHE)=0.000 E(IMPR)=93.605 E(VDW )=-290.709 E(ELEC)=-149.615 | | E(CDIH)=0.750 E(NOE )=41.461 E(PLAN)=16.384 | ------------------------------------------------------------------------------- NBONDS: found 61608 intra-atom interactions NBONDS: found 61582 intra-atom interactions NBONDS: found 61576 intra-atom interactions NBONDS: found 61600 intra-atom interactions NBONDS: found 61614 intra-atom interactions NBONDS: found 61703 intra-atom interactions --------------- step= 22000 at 11.00000 ps -------------------------------- | E(kin)+E(total)=886.196 E(kin)=614.201 temperature=304.362 | | Etotal =271.995 grad(E)=68.767 E(BOND)=214.518 E(ANGL)=343.814 | | E(DIHE)=0.000 E(IMPR)=100.332 E(VDW )=-288.808 E(ELEC)=-148.761 | | E(CDIH)=1.343 E(NOE )=34.945 E(PLAN)=14.613 | ------------------------------------------------------------------------------- NBONDS: found 61814 intra-atom interactions NBONDS: found 61846 intra-atom interactions NBONDS: found 61917 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -13 -ADE -H62 " only 1.48 A apart NBONDS: found 62012 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -13 -ADE -H62 " only 1.49 A apart NBONDS: found 62098 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -13 -ADE -H62 " only 1.38 A apart NBONDS: found 62163 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -13 -ADE -H62 " only 1.40 A apart NBONDS: found 62187 intra-atom interactions NBONDS: found 62192 intra-atom interactions --------------- step= 22250 at 11.12500 ps -------------------------------- | E(kin)+E(total)=896.206 E(kin)=610.627 temperature=302.591 | | Etotal =285.579 grad(E)=67.320 E(BOND)=218.001 E(ANGL)=331.104 | | E(DIHE)=0.000 E(IMPR)=96.850 E(VDW )=-280.523 E(ELEC)=-144.971 | | E(CDIH)=1.702 E(NOE )=47.498 E(PLAN)=15.918 | ------------------------------------------------------------------------------- NBONDS: found 62180 intra-atom interactions NBONDS: found 62213 intra-atom interactions NBONDS: found 62234 intra-atom interactions NBONDS: found 62314 intra-atom interactions NBONDS: found 62277 intra-atom interactions NBONDS: found 62216 intra-atom interactions NBONDS: found 62188 intra-atom interactions --------------- step= 22500 at 11.25000 ps -------------------------------- | E(kin)+E(total)=874.094 E(kin)=574.703 temperature=284.789 | | Etotal =299.391 grad(E)=69.771 E(BOND)=233.892 E(ANGL)=348.388 | | E(DIHE)=0.000 E(IMPR)=93.306 E(VDW )=-289.993 E(ELEC)=-138.300 | | E(CDIH)=0.440 E(NOE )=32.880 E(PLAN)=18.778 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=879.920 E(kin)=605.441 temperature=300.022 | | Etotal =274.479 grad(E)=67.143 E(BOND)=217.277 E(ANGL)=345.472 | | E(DIHE)=0.000 E(IMPR)=89.402 E(VDW )=-288.724 E(ELEC)=-144.921 | | E(CDIH)=1.459 E(NOE )=38.724 E(PLAN)=15.789 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.074 E(kin)=12.407 temperature=6.148 | | Etotal =14.869 grad(E)=1.340 E(BOND)=9.897 E(ANGL)=10.781 | | E(DIHE)=0.000 E(IMPR)=5.920 E(VDW )=4.350 E(ELEC)=5.357 | | E(CDIH)=1.031 E(NOE )=5.564 E(PLAN)=1.925 | ------------------------------------------------------------------------------- --------------- averages for last 22500 steps ----------------------------- | E(kin)+E(total)=879.441 E(kin)=605.242 temperature=299.923 | | Etotal =274.199 grad(E)=66.418 E(BOND)=209.489 E(ANGL)=342.742 | | E(DIHE)=0.000 E(IMPR)=87.527 E(VDW )=-284.853 E(ELEC)=-139.220 | | E(CDIH)=1.471 E(NOE )=40.902 E(PLAN)=16.143 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 22500 steps ----------------------- | E(kin)+E(total)=16.848 E(kin)=13.676 temperature=6.777 | | Etotal =17.883 grad(E)=1.611 E(BOND)=10.986 E(ANGL)=12.026 | | E(DIHE)=0.000 E(IMPR)=6.685 E(VDW )=5.884 E(ELEC)=7.658 | | E(CDIH)=1.122 E(NOE )=5.915 E(PLAN)=2.098 | ------------------------------------------------------------------------------- NBONDS: found 62182 intra-atom interactions NBONDS: found 62137 intra-atom interactions NBONDS: found 62104 intra-atom interactions NBONDS: found 62134 intra-atom interactions NBONDS: found 62112 intra-atom interactions NBONDS: found 62146 intra-atom interactions NBONDS: found 62158 intra-atom interactions NBONDS: found 62148 intra-atom interactions NBONDS: found 62191 intra-atom interactions --------------- step= 22750 at 11.37500 ps -------------------------------- | E(kin)+E(total)=873.760 E(kin)=604.594 temperature=299.602 | | Etotal =269.166 grad(E)=68.047 E(BOND)=224.114 E(ANGL)=331.402 | | E(DIHE)=0.000 E(IMPR)=91.893 E(VDW )=-288.471 E(ELEC)=-140.931 | | E(CDIH)=0.696 E(NOE )=36.028 E(PLAN)=14.434 | ------------------------------------------------------------------------------- NBONDS: found 62149 intra-atom interactions NBONDS: found 62120 intra-atom interactions NBONDS: found 62137 intra-atom interactions NBONDS: found 62165 intra-atom interactions NBONDS: found 62209 intra-atom interactions NBONDS: found 62241 intra-atom interactions NBONDS: found 62264 intra-atom interactions NBONDS: found 62267 intra-atom interactions NBONDS: found 62265 intra-atom interactions --------------- step= 23000 at 11.50000 ps -------------------------------- | E(kin)+E(total)=890.086 E(kin)=596.629 temperature=295.655 | | Etotal =293.456 grad(E)=68.242 E(BOND)=242.841 E(ANGL)=334.408 | | E(DIHE)=0.000 E(IMPR)=88.483 E(VDW )=-282.435 E(ELEC)=-156.247 | | E(CDIH)=5.102 E(NOE )=44.157 E(PLAN)=17.147 | ------------------------------------------------------------------------------- NBONDS: found 62315 intra-atom interactions %atoms "A -8 -CYT -O5' " and "A -8 -CYT -H6 " only 1.49 A apart NBONDS: found 62293 intra-atom interactions %atoms "A -8 -CYT -O5' " and "A -8 -CYT -H6 " only 1.48 A apart NBONDS: found 62261 intra-atom interactions NBONDS: found 62283 intra-atom interactions NBONDS: found 62338 intra-atom interactions --------------- step= 23250 at 11.62500 ps -------------------------------- | E(kin)+E(total)=871.501 E(kin)=586.272 temperature=290.522 | | Etotal =285.229 grad(E)=70.875 E(BOND)=237.026 E(ANGL)=341.797 | | E(DIHE)=0.000 E(IMPR)=92.564 E(VDW )=-284.784 E(ELEC)=-151.368 | | E(CDIH)=0.157 E(NOE )=32.546 E(PLAN)=17.289 | ------------------------------------------------------------------------------- NBONDS: found 62362 intra-atom interactions NBONDS: found 62420 intra-atom interactions NBONDS: found 62497 intra-atom interactions NBONDS: found 62506 intra-atom interactions NBONDS: found 62554 intra-atom interactions NBONDS: found 62550 intra-atom interactions --------------- step= 23500 at 11.75000 ps -------------------------------- | E(kin)+E(total)=866.127 E(kin)=600.787 temperature=297.715 | | Etotal =265.340 grad(E)=67.075 E(BOND)=206.445 E(ANGL)=351.390 | | E(DIHE)=0.000 E(IMPR)=85.106 E(VDW )=-287.043 E(ELEC)=-144.104 | | E(CDIH)=1.820 E(NOE )=38.841 E(PLAN)=12.885 | ------------------------------------------------------------------------------- NBONDS: found 62551 intra-atom interactions NBONDS: found 62561 intra-atom interactions NBONDS: found 62441 intra-atom interactions NBONDS: found 62334 intra-atom interactions NBONDS: found 62328 intra-atom interactions --------------- step= 23750 at 11.87500 ps -------------------------------- | E(kin)+E(total)=883.971 E(kin)=598.930 temperature=296.795 | | Etotal =285.041 grad(E)=68.798 E(BOND)=242.936 E(ANGL)=338.224 | | E(DIHE)=0.000 E(IMPR)=85.383 E(VDW )=-291.082 E(ELEC)=-139.452 | | E(CDIH)=0.799 E(NOE )=30.467 E(PLAN)=17.766 | ------------------------------------------------------------------------------- NBONDS: found 62283 intra-atom interactions NBONDS: found 62196 intra-atom interactions NBONDS: found 62137 intra-atom interactions NBONDS: found 62046 intra-atom interactions NBONDS: found 61988 intra-atom interactions NBONDS: found 62038 intra-atom interactions --------------- step= 24000 at 12.00000 ps -------------------------------- | E(kin)+E(total)=877.342 E(kin)=610.211 temperature=302.385 | | Etotal =267.131 grad(E)=69.797 E(BOND)=219.929 E(ANGL)=343.848 | | E(DIHE)=0.000 E(IMPR)=81.685 E(VDW )=-287.619 E(ELEC)=-138.874 | | E(CDIH)=2.327 E(NOE )=29.785 E(PLAN)=16.049 | ------------------------------------------------------------------------------- NBONDS: found 62024 intra-atom interactions NBONDS: found 61990 intra-atom interactions NBONDS: found 62000 intra-atom interactions NBONDS: found 61967 intra-atom interactions NBONDS: found 61917 intra-atom interactions NBONDS: found 61850 intra-atom interactions NBONDS: found 61797 intra-atom interactions --------------- step= 24250 at 12.12500 ps -------------------------------- | E(kin)+E(total)=877.170 E(kin)=601.240 temperature=297.940 | | Etotal =275.930 grad(E)=68.286 E(BOND)=228.387 E(ANGL)=347.223 | | E(DIHE)=0.000 E(IMPR)=83.823 E(VDW )=-287.736 E(ELEC)=-156.990 | | E(CDIH)=1.824 E(NOE )=40.828 E(PLAN)=18.572 | ------------------------------------------------------------------------------- NBONDS: found 61772 intra-atom interactions NBONDS: found 61639 intra-atom interactions NBONDS: found 61539 intra-atom interactions NBONDS: found 61435 intra-atom interactions NBONDS: found 61358 intra-atom interactions NBONDS: found 61386 intra-atom interactions --------------- step= 24500 at 12.25000 ps -------------------------------- | E(kin)+E(total)=894.520 E(kin)=627.149 temperature=310.779 | | Etotal =267.371 grad(E)=67.370 E(BOND)=205.864 E(ANGL)=352.768 | | E(DIHE)=0.000 E(IMPR)=89.326 E(VDW )=-287.607 E(ELEC)=-146.823 | | E(CDIH)=0.624 E(NOE )=34.431 E(PLAN)=18.787 | ------------------------------------------------------------------------------- NBONDS: found 61442 intra-atom interactions NBONDS: found 61437 intra-atom interactions NBONDS: found 61582 intra-atom interactions NBONDS: found 61646 intra-atom interactions NBONDS: found 61673 intra-atom interactions NBONDS: found 61780 intra-atom interactions --------------- step= 24750 at 12.37500 ps -------------------------------- | E(kin)+E(total)=875.118 E(kin)=576.505 temperature=285.683 | | Etotal =298.613 grad(E)=68.020 E(BOND)=235.171 E(ANGL)=350.415 | | E(DIHE)=0.000 E(IMPR)=90.152 E(VDW )=-290.066 E(ELEC)=-147.469 | | E(CDIH)=0.843 E(NOE )=43.823 E(PLAN)=15.744 | ------------------------------------------------------------------------------- NBONDS: found 61913 intra-atom interactions NBONDS: found 61948 intra-atom interactions NBONDS: found 61973 intra-atom interactions NBONDS: found 62001 intra-atom interactions NBONDS: found 62010 intra-atom interactions NBONDS: found 62060 intra-atom interactions --------------- step= 25000 at 12.50000 ps -------------------------------- | E(kin)+E(total)=873.790 E(kin)=594.498 temperature=294.599 | | Etotal =279.292 grad(E)=67.648 E(BOND)=218.447 E(ANGL)=352.571 | | E(DIHE)=0.000 E(IMPR)=93.361 E(VDW )=-280.292 E(ELEC)=-157.587 | | E(CDIH)=0.670 E(NOE )=39.382 E(PLAN)=12.740 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=875.838 E(kin)=605.485 temperature=300.043 | | Etotal =270.352 grad(E)=67.770 E(BOND)=220.082 E(ANGL)=342.374 | | E(DIHE)=0.000 E(IMPR)=88.542 E(VDW )=-289.380 E(ELEC)=-145.707 | | E(CDIH)=1.432 E(NOE )=37.456 E(PLAN)=15.553 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=7.570 E(kin)=12.677 temperature=6.282 | | Etotal =14.259 grad(E)=1.379 E(BOND)=10.224 E(ANGL)=11.508 | | E(DIHE)=0.000 E(IMPR)=6.063 E(VDW )=4.953 E(ELEC)=5.690 | | E(CDIH)=1.117 E(NOE )=5.700 E(PLAN)=1.862 | ------------------------------------------------------------------------------- --------------- averages for last 25000 steps ----------------------------- | E(kin)+E(total)=879.081 E(kin)=605.266 temperature=299.935 | | Etotal =273.815 grad(E)=66.553 E(BOND)=210.548 E(ANGL)=342.705 | | E(DIHE)=0.000 E(IMPR)=87.629 E(VDW )=-285.306 E(ELEC)=-139.869 | | E(CDIH)=1.467 E(NOE )=40.557 E(PLAN)=16.084 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 25000 steps ----------------------- | E(kin)+E(total)=16.198 E(kin)=13.580 temperature=6.729 | | Etotal =17.592 grad(E)=1.641 E(BOND)=11.366 E(ANGL)=11.976 | | E(DIHE)=0.000 E(IMPR)=6.633 E(VDW )=5.955 E(ELEC)=7.733 | | E(CDIH)=1.122 E(NOE )=5.984 E(PLAN)=2.083 | ------------------------------------------------------------------------------- NBONDS: found 62037 intra-atom interactions NBONDS: found 62079 intra-atom interactions NBONDS: found 62149 intra-atom interactions NBONDS: found 62170 intra-atom interactions NBONDS: found 62273 intra-atom interactions NBONDS: found 62321 intra-atom interactions NBONDS: found 62425 intra-atom interactions --------------- step= 25250 at 12.62500 ps -------------------------------- | E(kin)+E(total)=873.164 E(kin)=605.306 temperature=299.955 | | Etotal =267.857 grad(E)=66.648 E(BOND)=214.766 E(ANGL)=338.095 | | E(DIHE)=0.000 E(IMPR)=88.739 E(VDW )=-283.152 E(ELEC)=-151.698 | | E(CDIH)=0.702 E(NOE )=42.837 E(PLAN)=17.568 | ------------------------------------------------------------------------------- NBONDS: found 62462 intra-atom interactions NBONDS: found 62514 intra-atom interactions NBONDS: found 62525 intra-atom interactions NBONDS: found 62506 intra-atom interactions NBONDS: found 62447 intra-atom interactions NBONDS: found 62351 intra-atom interactions NBONDS: found 62315 intra-atom interactions NBONDS: found 62219 intra-atom interactions --------------- step= 25500 at 12.75000 ps -------------------------------- | E(kin)+E(total)=881.004 E(kin)=599.049 temperature=296.854 | | Etotal =281.955 grad(E)=67.755 E(BOND)=228.215 E(ANGL)=333.808 | | E(DIHE)=0.000 E(IMPR)=87.187 E(VDW )=-292.540 E(ELEC)=-133.923 | | E(CDIH)=0.633 E(NOE )=40.991 E(PLAN)=17.583 | ------------------------------------------------------------------------------- NBONDS: found 62201 intra-atom interactions NBONDS: found 62178 intra-atom interactions NBONDS: found 62204 intra-atom interactions NBONDS: found 62315 intra-atom interactions NBONDS: found 62427 intra-atom interactions NBONDS: found 62501 intra-atom interactions --------------- step= 25750 at 12.87500 ps -------------------------------- | E(kin)+E(total)=886.776 E(kin)=612.390 temperature=303.465 | | Etotal =274.385 grad(E)=67.890 E(BOND)=217.883 E(ANGL)=348.418 | | E(DIHE)=0.000 E(IMPR)=88.868 E(VDW )=-298.660 E(ELEC)=-139.582 | | E(CDIH)=1.058 E(NOE )=41.860 E(PLAN)=14.540 | ------------------------------------------------------------------------------- NBONDS: found 62527 intra-atom interactions NBONDS: found 62533 intra-atom interactions NBONDS: found 62490 intra-atom interactions NBONDS: found 62507 intra-atom interactions NBONDS: found 62491 intra-atom interactions NBONDS: found 62392 intra-atom interactions --------------- step= 26000 at 13.00000 ps -------------------------------- | E(kin)+E(total)=885.812 E(kin)=596.527 temperature=295.604 | | Etotal =289.285 grad(E)=67.559 E(BOND)=232.274 E(ANGL)=349.930 | | E(DIHE)=0.000 E(IMPR)=76.813 E(VDW )=-293.224 E(ELEC)=-143.636 | | E(CDIH)=1.201 E(NOE )=51.837 E(PLAN)=14.090 | ------------------------------------------------------------------------------- NBONDS: found 62344 intra-atom interactions NBONDS: found 62321 intra-atom interactions NBONDS: found 62321 intra-atom interactions NBONDS: found 62376 intra-atom interactions NBONDS: found 62402 intra-atom interactions NBONDS: found 62393 intra-atom interactions NBONDS: found 62346 intra-atom interactions NBONDS: found 62272 intra-atom interactions NBONDS: found 62230 intra-atom interactions --------------- step= 26250 at 13.12500 ps -------------------------------- | E(kin)+E(total)=863.920 E(kin)=581.400 temperature=288.108 | | Etotal =282.521 grad(E)=70.327 E(BOND)=207.618 E(ANGL)=348.645 | | E(DIHE)=0.000 E(IMPR)=89.363 E(VDW )=-278.746 E(ELEC)=-136.784 | | E(CDIH)=0.936 E(NOE )=36.424 E(PLAN)=15.063 | ------------------------------------------------------------------------------- NBONDS: found 62140 intra-atom interactions NBONDS: found 62134 intra-atom interactions NBONDS: found 62149 intra-atom interactions NBONDS: found 62213 intra-atom interactions NBONDS: found 62166 intra-atom interactions NBONDS: found 62136 intra-atom interactions NBONDS: found 62132 intra-atom interactions NBONDS: found 62159 intra-atom interactions --------------- step= 26500 at 13.25000 ps -------------------------------- | E(kin)+E(total)=887.987 E(kin)=604.697 temperature=299.653 | | Etotal =283.290 grad(E)=66.879 E(BOND)=206.317 E(ANGL)=348.866 | | E(DIHE)=0.000 E(IMPR)=96.809 E(VDW )=-280.477 E(ELEC)=-144.266 | | E(CDIH)=0.001 E(NOE )=39.714 E(PLAN)=16.326 | ------------------------------------------------------------------------------- NBONDS: found 62198 intra-atom interactions NBONDS: found 62169 intra-atom interactions NBONDS: found 62166 intra-atom interactions NBONDS: found 62144 intra-atom interactions NBONDS: found 62131 intra-atom interactions NBONDS: found 62218 intra-atom interactions NBONDS: found 62230 intra-atom interactions --------------- step= 26750 at 13.37500 ps -------------------------------- | E(kin)+E(total)=893.557 E(kin)=608.646 temperature=301.610 | | Etotal =284.910 grad(E)=68.804 E(BOND)=205.270 E(ANGL)=353.317 | | E(DIHE)=0.000 E(IMPR)=100.614 E(VDW )=-294.471 E(ELEC)=-145.066 | | E(CDIH)=0.897 E(NOE )=50.994 E(PLAN)=13.356 | ------------------------------------------------------------------------------- NBONDS: found 62258 intra-atom interactions NBONDS: found 62202 intra-atom interactions NBONDS: found 62279 intra-atom interactions NBONDS: found 62296 intra-atom interactions NBONDS: found 62349 intra-atom interactions NBONDS: found 62311 intra-atom interactions --------------- step= 27000 at 13.50000 ps -------------------------------- | E(kin)+E(total)=878.728 E(kin)=598.366 temperature=296.516 | | Etotal =280.362 grad(E)=68.160 E(BOND)=213.560 E(ANGL)=345.260 | | E(DIHE)=0.000 E(IMPR)=96.913 E(VDW )=-286.098 E(ELEC)=-139.211 | | E(CDIH)=0.347 E(NOE )=35.259 E(PLAN)=14.331 | ------------------------------------------------------------------------------- NBONDS: found 62351 intra-atom interactions NBONDS: found 62279 intra-atom interactions NBONDS: found 62307 intra-atom interactions NBONDS: found 62335 intra-atom interactions NBONDS: found 62387 intra-atom interactions NBONDS: found 62379 intra-atom interactions NBONDS: found 62463 intra-atom interactions NBONDS: found 62439 intra-atom interactions --------------- step= 27250 at 13.62500 ps -------------------------------- | E(kin)+E(total)=884.113 E(kin)=582.351 temperature=288.579 | | Etotal =301.762 grad(E)=69.982 E(BOND)=229.601 E(ANGL)=350.848 | | E(DIHE)=0.000 E(IMPR)=98.622 E(VDW )=-283.295 E(ELEC)=-141.771 | | E(CDIH)=0.545 E(NOE )=33.563 E(PLAN)=13.650 | ------------------------------------------------------------------------------- NBONDS: found 62488 intra-atom interactions NBONDS: found 62574 intra-atom interactions NBONDS: found 62572 intra-atom interactions NBONDS: found 62428 intra-atom interactions NBONDS: found 62407 intra-atom interactions NBONDS: found 62347 intra-atom interactions --------------- step= 27500 at 13.75000 ps -------------------------------- | E(kin)+E(total)=865.360 E(kin)=618.716 temperature=306.600 | | Etotal =246.643 grad(E)=66.634 E(BOND)=223.115 E(ANGL)=325.435 | | E(DIHE)=0.000 E(IMPR)=79.656 E(VDW )=-291.358 E(ELEC)=-142.313 | | E(CDIH)=0.214 E(NOE )=37.501 E(PLAN)=14.392 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=883.271 E(kin)=605.542 temperature=300.071 | | Etotal =277.729 grad(E)=68.089 E(BOND)=217.177 E(ANGL)=344.151 | | E(DIHE)=0.000 E(IMPR)=89.972 E(VDW )=-286.319 E(ELEC)=-142.977 | | E(CDIH)=1.303 E(NOE )=38.997 E(PLAN)=15.425 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.127 E(kin)=13.160 temperature=6.521 | | Etotal =16.214 grad(E)=1.416 E(BOND)=10.212 E(ANGL)=12.664 | | E(DIHE)=0.000 E(IMPR)=6.816 E(VDW )=5.272 E(ELEC)=5.155 | | E(CDIH)=1.112 E(NOE )=4.842 E(PLAN)=1.663 | ------------------------------------------------------------------------------- --------------- averages for last 27500 steps ----------------------------- | E(kin)+E(total)=879.462 E(kin)=605.291 temperature=299.947 | | Etotal =274.171 grad(E)=66.693 E(BOND)=211.151 E(ANGL)=342.836 | | E(DIHE)=0.000 E(IMPR)=87.842 E(VDW )=-285.398 E(ELEC)=-140.151 | | E(CDIH)=1.452 E(NOE )=40.415 E(PLAN)=16.024 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 27500 steps ----------------------- | E(kin)+E(total)=15.789 E(kin)=13.542 temperature=6.711 | | Etotal =17.507 grad(E)=1.681 E(BOND)=11.426 E(ANGL)=12.047 | | E(DIHE)=0.000 E(IMPR)=6.684 E(VDW )=5.903 E(ELEC)=7.588 | | E(CDIH)=1.122 E(NOE )=5.907 E(PLAN)=2.057 | ------------------------------------------------------------------------------- NBONDS: found 62214 intra-atom interactions NBONDS: found 62165 intra-atom interactions NBONDS: found 62104 intra-atom interactions NBONDS: found 62025 intra-atom interactions NBONDS: found 61976 intra-atom interactions NBONDS: found 61939 intra-atom interactions NBONDS: found 61919 intra-atom interactions NBONDS: found 61876 intra-atom interactions --------------- step= 27750 at 13.87500 ps -------------------------------- | E(kin)+E(total)=892.204 E(kin)=615.280 temperature=304.897 | | Etotal =276.923 grad(E)=68.220 E(BOND)=229.429 E(ANGL)=329.705 | | E(DIHE)=0.000 E(IMPR)=89.773 E(VDW )=-278.882 E(ELEC)=-147.247 | | E(CDIH)=3.320 E(NOE )=32.885 E(PLAN)=17.939 | ------------------------------------------------------------------------------- NBONDS: found 61879 intra-atom interactions NBONDS: found 61802 intra-atom interactions NBONDS: found 61730 intra-atom interactions NBONDS: found 61690 intra-atom interactions NBONDS: found 61701 intra-atom interactions NBONDS: found 61653 intra-atom interactions NBONDS: found 61634 intra-atom interactions NBONDS: found 61609 intra-atom interactions --------------- step= 28000 at 14.00000 ps -------------------------------- | E(kin)+E(total)=867.880 E(kin)=598.235 temperature=296.451 | | Etotal =269.645 grad(E)=65.465 E(BOND)=227.240 E(ANGL)=330.545 | | E(DIHE)=0.000 E(IMPR)=81.329 E(VDW )=-282.635 E(ELEC)=-143.579 | | E(CDIH)=1.393 E(NOE )=40.789 E(PLAN)=14.562 | ------------------------------------------------------------------------------- NBONDS: found 61587 intra-atom interactions NBONDS: found 61564 intra-atom interactions NBONDS: found 61475 intra-atom interactions NBONDS: found 61360 intra-atom interactions NBONDS: found 61314 intra-atom interactions NBONDS: found 61308 intra-atom interactions NBONDS: found 61262 intra-atom interactions NBONDS: found 61255 intra-atom interactions --------------- step= 28250 at 14.12500 ps -------------------------------- | E(kin)+E(total)=875.533 E(kin)=601.743 temperature=298.189 | | Etotal =273.791 grad(E)=67.448 E(BOND)=209.825 E(ANGL)=339.557 | | E(DIHE)=0.000 E(IMPR)=99.103 E(VDW )=-286.807 E(ELEC)=-143.747 | | E(CDIH)=0.370 E(NOE )=42.562 E(PLAN)=12.928 | ------------------------------------------------------------------------------- NBONDS: found 61207 intra-atom interactions NBONDS: found 61161 intra-atom interactions NBONDS: found 61145 intra-atom interactions NBONDS: found 61064 intra-atom interactions NBONDS: found 61079 intra-atom interactions NBONDS: found 61094 intra-atom interactions NBONDS: found 61105 intra-atom interactions NBONDS: found 61175 intra-atom interactions --------------- step= 28500 at 14.25000 ps -------------------------------- | E(kin)+E(total)=871.399 E(kin)=601.318 temperature=297.978 | | Etotal =270.081 grad(E)=67.711 E(BOND)=215.472 E(ANGL)=351.638 | | E(DIHE)=0.000 E(IMPR)=83.628 E(VDW )=-282.989 E(ELEC)=-148.615 | | E(CDIH)=0.285 E(NOE )=34.596 E(PLAN)=16.066 | ------------------------------------------------------------------------------- NBONDS: found 61201 intra-atom interactions NBONDS: found 61242 intra-atom interactions NBONDS: found 61277 intra-atom interactions NBONDS: found 61357 intra-atom interactions NBONDS: found 61353 intra-atom interactions NBONDS: found 61405 intra-atom interactions NBONDS: found 61427 intra-atom interactions NBONDS: found 61414 intra-atom interactions NBONDS: found 61414 intra-atom interactions --------------- step= 28750 at 14.37500 ps -------------------------------- | E(kin)+E(total)=880.519 E(kin)=608.524 temperature=301.549 | | Etotal =271.995 grad(E)=67.347 E(BOND)=217.284 E(ANGL)=348.530 | | E(DIHE)=0.000 E(IMPR)=85.452 E(VDW )=-286.705 E(ELEC)=-143.825 | | E(CDIH)=1.266 E(NOE )=34.684 E(PLAN)=15.310 | ------------------------------------------------------------------------------- NBONDS: found 61371 intra-atom interactions NBONDS: found 61381 intra-atom interactions NBONDS: found 61351 intra-atom interactions NBONDS: found 61292 intra-atom interactions NBONDS: found 61212 intra-atom interactions NBONDS: found 61219 intra-atom interactions NBONDS: found 61222 intra-atom interactions NBONDS: found 61156 intra-atom interactions NBONDS: found 61162 intra-atom interactions --------------- step= 29000 at 14.50000 ps -------------------------------- | E(kin)+E(total)=879.525 E(kin)=621.065 temperature=307.764 | | Etotal =258.461 grad(E)=71.120 E(BOND)=207.527 E(ANGL)=326.500 | | E(DIHE)=0.000 E(IMPR)=92.419 E(VDW )=-289.947 E(ELEC)=-142.202 | | E(CDIH)=1.042 E(NOE )=49.872 E(PLAN)=13.251 | ------------------------------------------------------------------------------- NBONDS: found 61231 intra-atom interactions NBONDS: found 61265 intra-atom interactions NBONDS: found 61260 intra-atom interactions NBONDS: found 61248 intra-atom interactions NBONDS: found 61171 intra-atom interactions NBONDS: found 61190 intra-atom interactions NBONDS: found 61225 intra-atom interactions --------------- step= 29250 at 14.62500 ps -------------------------------- | E(kin)+E(total)=898.329 E(kin)=586.507 temperature=290.639 | | Etotal =311.822 grad(E)=68.657 E(BOND)=241.030 E(ANGL)=361.236 | | E(DIHE)=0.000 E(IMPR)=84.580 E(VDW )=-288.965 E(ELEC)=-133.572 | | E(CDIH)=0.404 E(NOE )=33.459 E(PLAN)=13.651 | ------------------------------------------------------------------------------- NBONDS: found 61201 intra-atom interactions NBONDS: found 61161 intra-atom interactions NBONDS: found 61153 intra-atom interactions NBONDS: found 61155 intra-atom interactions NBONDS: found 61153 intra-atom interactions NBONDS: found 61249 intra-atom interactions --------------- step= 29500 at 14.75000 ps -------------------------------- | E(kin)+E(total)=887.743 E(kin)=597.140 temperature=295.908 | | Etotal =290.602 grad(E)=68.383 E(BOND)=224.113 E(ANGL)=330.498 | | E(DIHE)=0.000 E(IMPR)=93.998 E(VDW )=-279.829 E(ELEC)=-139.419 | | E(CDIH)=2.446 E(NOE )=40.626 E(PLAN)=18.168 | ------------------------------------------------------------------------------- NBONDS: found 61280 intra-atom interactions NBONDS: found 61277 intra-atom interactions NBONDS: found 61270 intra-atom interactions NBONDS: found 61205 intra-atom interactions NBONDS: found 61197 intra-atom interactions NBONDS: found 61133 intra-atom interactions NBONDS: found 61211 intra-atom interactions --------------- step= 29750 at 14.87500 ps -------------------------------- | E(kin)+E(total)=885.085 E(kin)=621.317 temperature=307.889 | | Etotal =263.768 grad(E)=66.573 E(BOND)=203.541 E(ANGL)=350.263 | | E(DIHE)=0.000 E(IMPR)=86.527 E(VDW )=-287.056 E(ELEC)=-141.153 | | E(CDIH)=3.672 E(NOE )=32.479 E(PLAN)=15.494 | ------------------------------------------------------------------------------- NBONDS: found 61246 intra-atom interactions NBONDS: found 61259 intra-atom interactions NBONDS: found 61317 intra-atom interactions NBONDS: found 61325 intra-atom interactions NBONDS: found 61391 intra-atom interactions NBONDS: found 61422 intra-atom interactions NBONDS: found 61463 intra-atom interactions NBONDS: found 61437 intra-atom interactions NBONDS: found 61449 intra-atom interactions NBONDS: found 61475 intra-atom interactions --------------- step= 30000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=865.868 E(kin)=611.260 temperature=302.905 | | Etotal =254.608 grad(E)=68.747 E(BOND)=218.019 E(ANGL)=328.427 | | E(DIHE)=0.000 E(IMPR)=90.283 E(VDW )=-286.638 E(ELEC)=-148.957 | | E(CDIH)=1.823 E(NOE )=33.598 E(PLAN)=18.053 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=879.310 E(kin)=605.469 temperature=300.035 | | Etotal =273.841 grad(E)=68.533 E(BOND)=216.145 E(ANGL)=338.498 | | E(DIHE)=0.000 E(IMPR)=91.813 E(VDW )=-284.893 E(ELEC)=-142.665 | | E(CDIH)=1.288 E(NOE )=37.648 E(PLAN)=16.006 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.388 E(kin)=12.073 temperature=5.983 | | Etotal =14.905 grad(E)=1.658 E(BOND)=10.097 E(ANGL)=11.436 | | E(DIHE)=0.000 E(IMPR)=7.276 E(VDW )=3.985 E(ELEC)=4.680 | | E(CDIH)=1.057 E(NOE )=4.643 E(PLAN)=2.206 | ------------------------------------------------------------------------------- --------------- averages for last 30000 steps ----------------------------- | E(kin)+E(total)=879.449 E(kin)=605.306 temperature=299.955 | | Etotal =274.143 grad(E)=66.846 E(BOND)=211.567 E(ANGL)=342.475 | | E(DIHE)=0.000 E(IMPR)=88.173 E(VDW )=-285.356 E(ELEC)=-140.361 | | E(CDIH)=1.438 E(NOE )=40.185 E(PLAN)=16.022 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 30000 steps ----------------------- | E(kin)+E(total)=15.358 E(kin)=13.426 temperature=6.653 | | Etotal =17.306 grad(E)=1.754 E(BOND)=11.405 E(ANGL)=12.057 | | E(DIHE)=0.000 E(IMPR)=6.824 E(VDW )=5.769 E(ELEC)=7.422 | | E(CDIH)=1.118 E(NOE )=5.862 E(PLAN)=2.070 | ------------------------------------------------------------------------------- NBONDS: found 61412 intra-atom interactions NBONDS: found 61370 intra-atom interactions NBONDS: found 61282 intra-atom interactions NBONDS: found 61087 intra-atom interactions NBONDS: found 61067 intra-atom interactions NBONDS: found 61022 intra-atom interactions NBONDS: found 61009 intra-atom interactions NBONDS: found 61069 intra-atom interactions --------------- step= 30250 at 15.12500 ps -------------------------------- | E(kin)+E(total)=874.652 E(kin)=597.142 temperature=295.909 | | Etotal =277.510 grad(E)=69.623 E(BOND)=216.640 E(ANGL)=336.979 | | E(DIHE)=0.000 E(IMPR)=101.897 E(VDW )=-292.461 E(ELEC)=-140.048 | | E(CDIH)=0.003 E(NOE )=39.108 E(PLAN)=15.393 | ------------------------------------------------------------------------------- NBONDS: found 61081 intra-atom interactions NBONDS: found 61052 intra-atom interactions NBONDS: found 61040 intra-atom interactions NBONDS: found 61088 intra-atom interactions NBONDS: found 61141 intra-atom interactions NBONDS: found 61195 intra-atom interactions NBONDS: found 61200 intra-atom interactions NBONDS: found 61253 intra-atom interactions --------------- step= 30500 at 15.25000 ps -------------------------------- | E(kin)+E(total)=884.010 E(kin)=590.098 temperature=292.418 | | Etotal =293.913 grad(E)=70.304 E(BOND)=219.791 E(ANGL)=346.189 | | E(DIHE)=0.000 E(IMPR)=102.146 E(VDW )=-290.299 E(ELEC)=-138.081 | | E(CDIH)=0.731 E(NOE )=39.107 E(PLAN)=14.329 | ------------------------------------------------------------------------------- NBONDS: found 61334 intra-atom interactions NBONDS: found 61297 intra-atom interactions NBONDS: found 61332 intra-atom interactions NBONDS: found 61340 intra-atom interactions NBONDS: found 61330 intra-atom interactions NBONDS: found 61340 intra-atom interactions NBONDS: found 61333 intra-atom interactions NBONDS: found 61335 intra-atom interactions NBONDS: found 61297 intra-atom interactions --------------- step= 30750 at 15.37500 ps -------------------------------- | E(kin)+E(total)=886.465 E(kin)=590.762 temperature=292.747 | | Etotal =295.703 grad(E)=69.065 E(BOND)=213.880 E(ANGL)=359.597 | | E(DIHE)=0.000 E(IMPR)=96.304 E(VDW )=-289.843 E(ELEC)=-134.506 | | E(CDIH)=2.211 E(NOE )=33.212 E(PLAN)=14.848 | ------------------------------------------------------------------------------- NBONDS: found 61303 intra-atom interactions NBONDS: found 61267 intra-atom interactions NBONDS: found 61273 intra-atom interactions NBONDS: found 61242 intra-atom interactions NBONDS: found 61222 intra-atom interactions NBONDS: found 61232 intra-atom interactions NBONDS: found 61249 intra-atom interactions NBONDS: found 61241 intra-atom interactions --------------- step= 31000 at 15.50000 ps -------------------------------- | E(kin)+E(total)=880.541 E(kin)=594.077 temperature=294.390 | | Etotal =286.464 grad(E)=71.882 E(BOND)=206.499 E(ANGL)=346.466 | | E(DIHE)=0.000 E(IMPR)=107.991 E(VDW )=-282.047 E(ELEC)=-142.018 | | E(CDIH)=0.421 E(NOE )=31.796 E(PLAN)=17.356 | ------------------------------------------------------------------------------- NBONDS: found 61264 intra-atom interactions NBONDS: found 61209 intra-atom interactions NBONDS: found 61273 intra-atom interactions NBONDS: found 61342 intra-atom interactions NBONDS: found 61434 intra-atom interactions NBONDS: found 61485 intra-atom interactions NBONDS: found 61576 intra-atom interactions NBONDS: found 61631 intra-atom interactions --------------- step= 31250 at 15.62500 ps -------------------------------- | E(kin)+E(total)=885.010 E(kin)=613.800 temperature=304.164 | | Etotal =271.209 grad(E)=68.540 E(BOND)=208.130 E(ANGL)=351.299 | | E(DIHE)=0.000 E(IMPR)=83.730 E(VDW )=-287.022 E(ELEC)=-138.351 | | E(CDIH)=1.024 E(NOE )=36.427 E(PLAN)=15.973 | ------------------------------------------------------------------------------- NBONDS: found 61730 intra-atom interactions NBONDS: found 61855 intra-atom interactions NBONDS: found 61883 intra-atom interactions NBONDS: found 62003 intra-atom interactions NBONDS: found 61999 intra-atom interactions NBONDS: found 61979 intra-atom interactions --------------- step= 31500 at 15.75000 ps -------------------------------- | E(kin)+E(total)=891.103 E(kin)=608.883 temperature=301.727 | | Etotal =282.220 grad(E)=67.315 E(BOND)=209.770 E(ANGL)=341.485 | | E(DIHE)=0.000 E(IMPR)=97.971 E(VDW )=-287.579 E(ELEC)=-140.246 | | E(CDIH)=0.628 E(NOE )=41.149 E(PLAN)=19.040 | ------------------------------------------------------------------------------- NBONDS: found 61960 intra-atom interactions NBONDS: found 61940 intra-atom interactions NBONDS: found 61934 intra-atom interactions NBONDS: found 61943 intra-atom interactions NBONDS: found 61998 intra-atom interactions NBONDS: found 62020 intra-atom interactions NBONDS: found 62056 intra-atom interactions NBONDS: found 62055 intra-atom interactions --------------- step= 31750 at 15.87500 ps -------------------------------- | E(kin)+E(total)=882.429 E(kin)=595.450 temperature=295.070 | | Etotal =286.979 grad(E)=67.724 E(BOND)=237.242 E(ANGL)=339.673 | | E(DIHE)=0.000 E(IMPR)=93.992 E(VDW )=-287.026 E(ELEC)=-144.856 | | E(CDIH)=2.402 E(NOE )=31.547 E(PLAN)=14.005 | ------------------------------------------------------------------------------- NBONDS: found 62066 intra-atom interactions NBONDS: found 62077 intra-atom interactions NBONDS: found 62121 intra-atom interactions NBONDS: found 62112 intra-atom interactions NBONDS: found 62134 intra-atom interactions NBONDS: found 62130 intra-atom interactions NBONDS: found 62180 intra-atom interactions --------------- step= 32000 at 16.00000 ps -------------------------------- | E(kin)+E(total)=880.482 E(kin)=606.742 temperature=300.666 | | Etotal =273.740 grad(E)=69.109 E(BOND)=222.352 E(ANGL)=333.350 | | E(DIHE)=0.000 E(IMPR)=87.566 E(VDW )=-288.611 E(ELEC)=-134.040 | | E(CDIH)=1.628 E(NOE )=38.028 E(PLAN)=13.468 | ------------------------------------------------------------------------------- NBONDS: found 62184 intra-atom interactions NBONDS: found 62172 intra-atom interactions NBONDS: found 62176 intra-atom interactions NBONDS: found 62118 intra-atom interactions NBONDS: found 62125 intra-atom interactions NBONDS: found 62191 intra-atom interactions NBONDS: found 62192 intra-atom interactions NBONDS: found 62158 intra-atom interactions --------------- step= 32250 at 16.12500 ps -------------------------------- | E(kin)+E(total)=884.031 E(kin)=595.978 temperature=295.332 | | Etotal =288.053 grad(E)=70.133 E(BOND)=231.242 E(ANGL)=341.212 | | E(DIHE)=0.000 E(IMPR)=90.636 E(VDW )=-288.263 E(ELEC)=-136.909 | | E(CDIH)=0.398 E(NOE )=32.768 E(PLAN)=16.969 | ------------------------------------------------------------------------------- NBONDS: found 62144 intra-atom interactions NBONDS: found 62178 intra-atom interactions NBONDS: found 62202 intra-atom interactions NBONDS: found 62200 intra-atom interactions NBONDS: found 62202 intra-atom interactions NBONDS: found 62144 intra-atom interactions NBONDS: found 62093 intra-atom interactions NBONDS: found 62069 intra-atom interactions NBONDS: found 62054 intra-atom interactions NBONDS: found 62039 intra-atom interactions NBONDS: found 62084 intra-atom interactions --------------- step= 32500 at 16.25000 ps -------------------------------- | E(kin)+E(total)=874.846 E(kin)=618.728 temperature=306.606 | | Etotal =256.118 grad(E)=65.525 E(BOND)=203.774 E(ANGL)=342.774 | | E(DIHE)=0.000 E(IMPR)=80.636 E(VDW )=-282.432 E(ELEC)=-137.840 | | E(CDIH)=2.970 E(NOE )=29.136 E(PLAN)=17.101 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=886.667 E(kin)=605.460 temperature=300.031 | | Etotal =281.207 grad(E)=69.236 E(BOND)=217.382 E(ANGL)=342.817 | | E(DIHE)=0.000 E(IMPR)=93.998 E(VDW )=-286.449 E(ELEC)=-139.402 | | E(CDIH)=1.305 E(NOE )=35.833 E(PLAN)=15.724 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=7.197 E(kin)=12.539 temperature=6.214 | | Etotal =14.041 grad(E)=1.630 E(BOND)=9.714 E(ANGL)=10.795 | | E(DIHE)=0.000 E(IMPR)=7.321 E(VDW )=3.506 E(ELEC)=3.448 | | E(CDIH)=1.005 E(NOE )=4.823 E(PLAN)=1.802 | ------------------------------------------------------------------------------- --------------- averages for last 32500 steps ----------------------------- | E(kin)+E(total)=880.004 E(kin)=605.318 temperature=299.960 | | Etotal =274.687 grad(E)=67.030 E(BOND)=212.014 E(ANGL)=342.501 | | E(DIHE)=0.000 E(IMPR)=88.621 E(VDW )=-285.440 E(ELEC)=-140.287 | | E(CDIH)=1.428 E(NOE )=39.850 E(PLAN)=15.999 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 32500 steps ----------------------- | E(kin)+E(total)=15.013 E(kin)=13.360 temperature=6.621 | | Etotal =17.180 grad(E)=1.857 E(BOND)=11.389 E(ANGL)=11.965 | | E(DIHE)=0.000 E(IMPR)=7.037 E(VDW )=5.635 E(ELEC)=7.199 | | E(CDIH)=1.110 E(NOE )=5.904 E(PLAN)=2.052 | ------------------------------------------------------------------------------- NBONDS: found 62130 intra-atom interactions NBONDS: found 62166 intra-atom interactions NBONDS: found 62075 intra-atom interactions NBONDS: found 62048 intra-atom interactions NBONDS: found 62026 intra-atom interactions NBONDS: found 62053 intra-atom interactions NBONDS: found 62021 intra-atom interactions NBONDS: found 61975 intra-atom interactions NBONDS: found 61931 intra-atom interactions --------------- step= 32750 at 16.37500 ps -------------------------------- | E(kin)+E(total)=889.756 E(kin)=610.888 temperature=302.721 | | Etotal =278.868 grad(E)=69.909 E(BOND)=230.174 E(ANGL)=338.430 | | E(DIHE)=0.000 E(IMPR)=87.738 E(VDW )=-291.219 E(ELEC)=-150.161 | | E(CDIH)=3.763 E(NOE )=43.426 E(PLAN)=16.718 | ------------------------------------------------------------------------------- NBONDS: found 61900 intra-atom interactions NBONDS: found 61929 intra-atom interactions NBONDS: found 62005 intra-atom interactions NBONDS: found 62042 intra-atom interactions NBONDS: found 62133 intra-atom interactions NBONDS: found 62180 intra-atom interactions NBONDS: found 62266 intra-atom interactions NBONDS: found 62339 intra-atom interactions NBONDS: found 62421 intra-atom interactions --------------- step= 33000 at 16.50000 ps -------------------------------- | E(kin)+E(total)=878.058 E(kin)=586.158 temperature=290.466 | | Etotal =291.899 grad(E)=70.657 E(BOND)=238.780 E(ANGL)=341.989 | | E(DIHE)=0.000 E(IMPR)=91.501 E(VDW )=-284.491 E(ELEC)=-150.318 | | E(CDIH)=0.494 E(NOE )=40.467 E(PLAN)=13.479 | ------------------------------------------------------------------------------- NBONDS: found 62480 intra-atom interactions NBONDS: found 62564 intra-atom interactions NBONDS: found 62601 intra-atom interactions NBONDS: found 62681 intra-atom interactions NBONDS: found 62639 intra-atom interactions NBONDS: found 62657 intra-atom interactions --------------- step= 33250 at 16.62500 ps -------------------------------- | E(kin)+E(total)=892.583 E(kin)=593.695 temperature=294.201 | | Etotal =298.889 grad(E)=71.432 E(BOND)=238.895 E(ANGL)=343.860 | | E(DIHE)=0.000 E(IMPR)=93.392 E(VDW )=-281.991 E(ELEC)=-145.036 | | E(CDIH)=2.794 E(NOE )=32.350 E(PLAN)=14.625 | ------------------------------------------------------------------------------- NBONDS: found 62650 intra-atom interactions NBONDS: found 62559 intra-atom interactions NBONDS: found 62454 intra-atom interactions NBONDS: found 62427 intra-atom interactions NBONDS: found 62417 intra-atom interactions NBONDS: found 62393 intra-atom interactions NBONDS: found 62442 intra-atom interactions NBONDS: found 62415 intra-atom interactions NBONDS: found 62429 intra-atom interactions --------------- step= 33500 at 16.75000 ps -------------------------------- | E(kin)+E(total)=871.648 E(kin)=599.409 temperature=297.032 | | Etotal =272.240 grad(E)=68.653 E(BOND)=220.274 E(ANGL)=339.504 | | E(DIHE)=0.000 E(IMPR)=93.464 E(VDW )=-283.681 E(ELEC)=-146.495 | | E(CDIH)=0.035 E(NOE )=34.019 E(PLAN)=15.119 | ------------------------------------------------------------------------------- NBONDS: found 62324 intra-atom interactions NBONDS: found 62182 intra-atom interactions NBONDS: found 62034 intra-atom interactions NBONDS: found 61907 intra-atom interactions NBONDS: found 61822 intra-atom interactions NBONDS: found 61814 intra-atom interactions NBONDS: found 61796 intra-atom interactions --------------- step= 33750 at 16.87500 ps -------------------------------- | E(kin)+E(total)=884.402 E(kin)=600.614 temperature=297.630 | | Etotal =283.788 grad(E)=70.821 E(BOND)=218.158 E(ANGL)=348.278 | | E(DIHE)=0.000 E(IMPR)=89.791 E(VDW )=-291.772 E(ELEC)=-138.912 | | E(CDIH)=2.783 E(NOE )=42.886 E(PLAN)=12.576 | ------------------------------------------------------------------------------- NBONDS: found 61751 intra-atom interactions NBONDS: found 61734 intra-atom interactions NBONDS: found 61630 intra-atom interactions NBONDS: found 61649 intra-atom interactions NBONDS: found 61634 intra-atom interactions NBONDS: found 61625 intra-atom interactions NBONDS: found 61654 intra-atom interactions --------------- step= 34000 at 17.00000 ps -------------------------------- | E(kin)+E(total)=885.218 E(kin)=617.550 temperature=306.022 | | Etotal =267.667 grad(E)=66.630 E(BOND)=225.030 E(ANGL)=332.307 | | E(DIHE)=0.000 E(IMPR)=89.515 E(VDW )=-287.438 E(ELEC)=-140.579 | | E(CDIH)=0.479 E(NOE )=32.092 E(PLAN)=16.262 | ------------------------------------------------------------------------------- NBONDS: found 61634 intra-atom interactions NBONDS: found 61636 intra-atom interactions NBONDS: found 61622 intra-atom interactions NBONDS: found 61562 intra-atom interactions NBONDS: found 61543 intra-atom interactions NBONDS: found 61419 intra-atom interactions NBONDS: found 61344 intra-atom interactions --------------- step= 34250 at 17.12500 ps -------------------------------- | E(kin)+E(total)=901.636 E(kin)=605.835 temperature=300.217 | | Etotal =295.801 grad(E)=68.959 E(BOND)=209.230 E(ANGL)=350.405 | | E(DIHE)=0.000 E(IMPR)=98.299 E(VDW )=-290.891 E(ELEC)=-135.777 | | E(CDIH)=0.582 E(NOE )=45.615 E(PLAN)=18.338 | ------------------------------------------------------------------------------- NBONDS: found 61349 intra-atom interactions NBONDS: found 61307 intra-atom interactions NBONDS: found 61266 intra-atom interactions NBONDS: found 61252 intra-atom interactions NBONDS: found 61244 intra-atom interactions NBONDS: found 61235 intra-atom interactions NBONDS: found 61282 intra-atom interactions NBONDS: found 61254 intra-atom interactions --------------- step= 34500 at 17.25000 ps -------------------------------- | E(kin)+E(total)=879.499 E(kin)=626.747 temperature=310.580 | | Etotal =252.751 grad(E)=66.379 E(BOND)=222.209 E(ANGL)=314.104 | | E(DIHE)=0.000 E(IMPR)=92.601 E(VDW )=-291.085 E(ELEC)=-134.474 | | E(CDIH)=0.621 E(NOE )=32.831 E(PLAN)=15.944 | ------------------------------------------------------------------------------- NBONDS: found 61291 intra-atom interactions NBONDS: found 61291 intra-atom interactions NBONDS: found 61312 intra-atom interactions NBONDS: found 61430 intra-atom interactions NBONDS: found 61502 intra-atom interactions NBONDS: found 61470 intra-atom interactions NBONDS: found 61473 intra-atom interactions NBONDS: found 61428 intra-atom interactions --------------- step= 34750 at 17.37500 ps -------------------------------- | E(kin)+E(total)=871.513 E(kin)=624.729 temperature=309.579 | | Etotal =246.784 grad(E)=65.054 E(BOND)=192.388 E(ANGL)=338.599 | | E(DIHE)=0.000 E(IMPR)=92.820 E(VDW )=-289.643 E(ELEC)=-141.610 | | E(CDIH)=0.532 E(NOE )=36.655 E(PLAN)=17.043 | ------------------------------------------------------------------------------- %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.49 A apart NBONDS: found 61443 intra-atom interactions NBONDS: found 61423 intra-atom interactions NBONDS: found 61471 intra-atom interactions NBONDS: found 61533 intra-atom interactions NBONDS: found 61589 intra-atom interactions NBONDS: found 61684 intra-atom interactions NBONDS: found 61777 intra-atom interactions NBONDS: found 61878 intra-atom interactions --------------- step= 35000 at 17.50000 ps -------------------------------- | E(kin)+E(total)=886.403 E(kin)=600.549 temperature=297.597 | | Etotal =285.854 grad(E)=67.953 E(BOND)=227.735 E(ANGL)=330.884 | | E(DIHE)=0.000 E(IMPR)=98.352 E(VDW )=-283.667 E(ELEC)=-151.823 | | E(CDIH)=1.545 E(NOE )=45.206 E(PLAN)=17.621 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=883.858 E(kin)=605.438 temperature=300.020 | | Etotal =278.419 grad(E)=68.752 E(BOND)=221.280 E(ANGL)=341.938 | | E(DIHE)=0.000 E(IMPR)=91.634 E(VDW )=-288.217 E(ELEC)=-142.991 | | E(CDIH)=1.689 E(NOE )=37.828 E(PLAN)=15.258 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.393 E(kin)=12.923 temperature=6.404 | | Etotal =15.560 grad(E)=1.610 E(BOND)=10.365 E(ANGL)=11.960 | | E(DIHE)=0.000 E(IMPR)=6.616 E(VDW )=3.613 E(ELEC)=5.725 | | E(CDIH)=1.204 E(NOE )=5.534 E(PLAN)=1.685 | ------------------------------------------------------------------------------- --------------- averages for last 35000 steps ----------------------------- | E(kin)+E(total)=880.280 E(kin)=605.326 temperature=299.965 | | Etotal =274.953 grad(E)=67.153 E(BOND)=212.676 E(ANGL)=342.461 | | E(DIHE)=0.000 E(IMPR)=88.836 E(VDW )=-285.638 E(ELEC)=-140.480 | | E(CDIH)=1.447 E(NOE )=39.705 E(PLAN)=15.946 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 35000 steps ----------------------- | E(kin)+E(total)=14.717 E(kin)=13.329 temperature=6.605 | | Etotal =17.097 grad(E)=1.893 E(BOND)=11.568 E(ANGL)=11.966 | | E(DIHE)=0.000 E(IMPR)=7.050 E(VDW )=5.562 E(ELEC)=7.138 | | E(CDIH)=1.119 E(NOE )=5.901 E(PLAN)=2.037 | ------------------------------------------------------------------------------- NBONDS: found 61947 intra-atom interactions NBONDS: found 61954 intra-atom interactions NBONDS: found 61959 intra-atom interactions NBONDS: found 61927 intra-atom interactions NBONDS: found 61841 intra-atom interactions NBONDS: found 61692 intra-atom interactions NBONDS: found 61615 intra-atom interactions --------------- step= 35250 at 17.62500 ps -------------------------------- | E(kin)+E(total)=874.486 E(kin)=595.995 temperature=295.341 | | Etotal =278.490 grad(E)=67.564 E(BOND)=231.167 E(ANGL)=319.968 | | E(DIHE)=0.000 E(IMPR)=94.552 E(VDW )=-290.993 E(ELEC)=-141.534 | | E(CDIH)=0.959 E(NOE )=46.707 E(PLAN)=17.664 | ------------------------------------------------------------------------------- NBONDS: found 61545 intra-atom interactions NBONDS: found 61486 intra-atom interactions NBONDS: found 61479 intra-atom interactions NBONDS: found 61462 intra-atom interactions NBONDS: found 61437 intra-atom interactions NBONDS: found 61393 intra-atom interactions NBONDS: found 61415 intra-atom interactions NBONDS: found 61422 intra-atom interactions NBONDS: found 61441 intra-atom interactions --------------- step= 35500 at 17.75000 ps -------------------------------- | E(kin)+E(total)=876.346 E(kin)=592.935 temperature=293.824 | | Etotal =283.411 grad(E)=69.711 E(BOND)=216.360 E(ANGL)=360.365 | | E(DIHE)=0.000 E(IMPR)=86.484 E(VDW )=-286.066 E(ELEC)=-152.027 | | E(CDIH)=2.548 E(NOE )=39.183 E(PLAN)=16.564 | ------------------------------------------------------------------------------- NBONDS: found 61474 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.50 A apart NBONDS: found 61488 intra-atom interactions NBONDS: found 61508 intra-atom interactions NBONDS: found 61588 intra-atom interactions NBONDS: found 61588 intra-atom interactions NBONDS: found 61550 intra-atom interactions NBONDS: found 61471 intra-atom interactions NBONDS: found 61388 intra-atom interactions NBONDS: found 61377 intra-atom interactions --------------- step= 35750 at 17.87500 ps -------------------------------- | E(kin)+E(total)=896.895 E(kin)=568.710 temperature=281.820 | | Etotal =328.185 grad(E)=74.734 E(BOND)=232.712 E(ANGL)=368.949 | | E(DIHE)=0.000 E(IMPR)=107.856 E(VDW )=-293.318 E(ELEC)=-137.941 | | E(CDIH)=1.280 E(NOE )=37.053 E(PLAN)=11.592 | ------------------------------------------------------------------------------- NBONDS: found 61412 intra-atom interactions NBONDS: found 61396 intra-atom interactions NBONDS: found 61366 intra-atom interactions NBONDS: found 61354 intra-atom interactions NBONDS: found 61392 intra-atom interactions NBONDS: found 61406 intra-atom interactions NBONDS: found 61461 intra-atom interactions NBONDS: found 61567 intra-atom interactions NBONDS: found 61628 intra-atom interactions NBONDS: found 61735 intra-atom interactions --------------- step= 36000 at 18.00000 ps -------------------------------- | E(kin)+E(total)=872.234 E(kin)=620.660 temperature=307.563 | | Etotal =251.574 grad(E)=69.555 E(BOND)=216.710 E(ANGL)=332.568 | | E(DIHE)=0.000 E(IMPR)=86.099 E(VDW )=-290.537 E(ELEC)=-151.209 | | E(CDIH)=2.155 E(NOE )=41.388 E(PLAN)=14.399 | ------------------------------------------------------------------------------- NBONDS: found 61820 intra-atom interactions NBONDS: found 61878 intra-atom interactions NBONDS: found 61932 intra-atom interactions NBONDS: found 62019 intra-atom interactions NBONDS: found 62085 intra-atom interactions NBONDS: found 62100 intra-atom interactions NBONDS: found 62080 intra-atom interactions NBONDS: found 62112 intra-atom interactions NBONDS: found 62179 intra-atom interactions --------------- step= 36250 at 18.12500 ps -------------------------------- | E(kin)+E(total)=878.277 E(kin)=618.938 temperature=306.710 | | Etotal =259.339 grad(E)=67.764 E(BOND)=201.796 E(ANGL)=340.043 | | E(DIHE)=0.000 E(IMPR)=91.697 E(VDW )=-284.315 E(ELEC)=-140.758 | | E(CDIH)=3.489 E(NOE )=32.635 E(PLAN)=14.753 | ------------------------------------------------------------------------------- NBONDS: found 62181 intra-atom interactions NBONDS: found 62166 intra-atom interactions NBONDS: found 62189 intra-atom interactions NBONDS: found 62198 intra-atom interactions NBONDS: found 62213 intra-atom interactions NBONDS: found 62226 intra-atom interactions NBONDS: found 62233 intra-atom interactions NBONDS: found 62205 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.36 A apart NBONDS: found 62187 intra-atom interactions --------------- step= 36500 at 18.25000 ps -------------------------------- | E(kin)+E(total)=885.814 E(kin)=604.998 temperature=299.802 | | Etotal =280.816 grad(E)=68.244 E(BOND)=231.494 E(ANGL)=333.302 | | E(DIHE)=0.000 E(IMPR)=92.189 E(VDW )=-291.557 E(ELEC)=-142.459 | | E(CDIH)=0.555 E(NOE )=42.896 E(PLAN)=14.395 | ------------------------------------------------------------------------------- NBONDS: found 62218 intra-atom interactions NBONDS: found 62157 intra-atom interactions NBONDS: found 62178 intra-atom interactions NBONDS: found 62141 intra-atom interactions NBONDS: found 62154 intra-atom interactions NBONDS: found 62116 intra-atom interactions NBONDS: found 62115 intra-atom interactions NBONDS: found 62135 intra-atom interactions NBONDS: found 62126 intra-atom interactions NBONDS: found 62159 intra-atom interactions --------------- step= 36750 at 18.37500 ps -------------------------------- | E(kin)+E(total)=888.047 E(kin)=615.810 temperature=305.160 | | Etotal =272.237 grad(E)=70.245 E(BOND)=213.836 E(ANGL)=337.426 | | E(DIHE)=0.000 E(IMPR)=96.028 E(VDW )=-292.735 E(ELEC)=-138.828 | | E(CDIH)=0.646 E(NOE )=41.880 E(PLAN)=13.983 | ------------------------------------------------------------------------------- NBONDS: found 62177 intra-atom interactions NBONDS: found 62195 intra-atom interactions NBONDS: found 62227 intra-atom interactions NBONDS: found 62208 intra-atom interactions NBONDS: found 62201 intra-atom interactions NBONDS: found 62221 intra-atom interactions NBONDS: found 62222 intra-atom interactions NBONDS: found 62222 intra-atom interactions NBONDS: found 62161 intra-atom interactions NBONDS: found 62174 intra-atom interactions --------------- step= 37000 at 18.50000 ps -------------------------------- | E(kin)+E(total)=880.725 E(kin)=614.053 temperature=304.289 | | Etotal =266.671 grad(E)=67.018 E(BOND)=233.171 E(ANGL)=340.144 | | E(DIHE)=0.000 E(IMPR)=81.902 E(VDW )=-289.149 E(ELEC)=-144.298 | | E(CDIH)=3.082 E(NOE )=27.781 E(PLAN)=14.039 | ------------------------------------------------------------------------------- NBONDS: found 62169 intra-atom interactions NBONDS: found 62125 intra-atom interactions NBONDS: found 62095 intra-atom interactions NBONDS: found 62109 intra-atom interactions NBONDS: found 62067 intra-atom interactions NBONDS: found 62006 intra-atom interactions NBONDS: found 61953 intra-atom interactions NBONDS: found 61917 intra-atom interactions --------------- step= 37250 at 18.62500 ps -------------------------------- | E(kin)+E(total)=879.822 E(kin)=591.638 temperature=293.182 | | Etotal =288.184 grad(E)=69.735 E(BOND)=227.048 E(ANGL)=358.057 | | E(DIHE)=0.000 E(IMPR)=88.964 E(VDW )=-292.276 E(ELEC)=-141.480 | | E(CDIH)=0.711 E(NOE )=31.502 E(PLAN)=15.658 | ------------------------------------------------------------------------------- NBONDS: found 61939 intra-atom interactions NBONDS: found 61940 intra-atom interactions NBONDS: found 61952 intra-atom interactions NBONDS: found 61963 intra-atom interactions NBONDS: found 61941 intra-atom interactions NBONDS: found 61957 intra-atom interactions NBONDS: found 61958 intra-atom interactions NBONDS: found 61940 intra-atom interactions NBONDS: found 61951 intra-atom interactions NBONDS: found 61919 intra-atom interactions --------------- step= 37500 at 18.75000 ps -------------------------------- | E(kin)+E(total)=879.118 E(kin)=614.742 temperature=304.630 | | Etotal =264.376 grad(E)=67.602 E(BOND)=213.293 E(ANGL)=335.446 | | E(DIHE)=0.000 E(IMPR)=78.949 E(VDW )=-283.997 E(ELEC)=-139.904 | | E(CDIH)=1.668 E(NOE )=37.670 E(PLAN)=21.252 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=883.792 E(kin)=605.522 temperature=300.061 | | Etotal =278.270 grad(E)=68.696 E(BOND)=223.182 E(ANGL)=341.585 | | E(DIHE)=0.000 E(IMPR)=89.852 E(VDW )=-287.934 E(ELEC)=-143.921 | | E(CDIH)=1.551 E(NOE )=38.164 E(PLAN)=15.790 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.259 E(kin)=12.527 temperature=6.207 | | Etotal =14.580 grad(E)=1.577 E(BOND)=10.198 E(ANGL)=10.905 | | E(DIHE)=0.000 E(IMPR)=6.541 E(VDW )=3.883 E(ELEC)=5.039 | | E(CDIH)=1.242 E(NOE )=5.352 E(PLAN)=1.996 | ------------------------------------------------------------------------------- --------------- averages for last 37500 steps ----------------------------- | E(kin)+E(total)=880.514 E(kin)=605.339 temperature=299.971 | | Etotal =275.174 grad(E)=67.256 E(BOND)=213.376 E(ANGL)=342.403 | | E(DIHE)=0.000 E(IMPR)=88.904 E(VDW )=-285.791 E(ELEC)=-140.710 | | E(CDIH)=1.454 E(NOE )=39.603 E(PLAN)=15.936 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 37500 steps ----------------------- | E(kin)+E(total)=14.404 E(kin)=13.278 temperature=6.580 | | Etotal =16.961 grad(E)=1.913 E(BOND)=11.777 E(ANGL)=11.900 | | E(DIHE)=0.000 E(IMPR)=7.022 E(VDW )=5.496 E(ELEC)=7.070 | | E(CDIH)=1.128 E(NOE )=5.879 E(PLAN)=2.035 | ------------------------------------------------------------------------------- NBONDS: found 61826 intra-atom interactions NBONDS: found 61803 intra-atom interactions NBONDS: found 61797 intra-atom interactions NBONDS: found 61781 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.43 A apart NBONDS: found 61783 intra-atom interactions NBONDS: found 61790 intra-atom interactions NBONDS: found 61756 intra-atom interactions NBONDS: found 61765 intra-atom interactions NBONDS: found 61699 intra-atom interactions NBONDS: found 61649 intra-atom interactions NBONDS: found 61623 intra-atom interactions --------------- step= 37750 at 18.87500 ps -------------------------------- | E(kin)+E(total)=886.749 E(kin)=588.920 temperature=291.835 | | Etotal =297.829 grad(E)=71.193 E(BOND)=221.035 E(ANGL)=354.306 | | E(DIHE)=0.000 E(IMPR)=94.462 E(VDW )=-295.400 E(ELEC)=-136.395 | | E(CDIH)=2.180 E(NOE )=42.608 E(PLAN)=15.033 | ------------------------------------------------------------------------------- NBONDS: found 61637 intra-atom interactions NBONDS: found 61612 intra-atom interactions NBONDS: found 61605 intra-atom interactions NBONDS: found 61593 intra-atom interactions NBONDS: found 61586 intra-atom interactions NBONDS: found 61600 intra-atom interactions NBONDS: found 61606 intra-atom interactions NBONDS: found 61549 intra-atom interactions NBONDS: found 61535 intra-atom interactions NBONDS: found 61500 intra-atom interactions NBONDS: found 61490 intra-atom interactions NBONDS: found 61482 intra-atom interactions --------------- step= 38000 at 19.00000 ps -------------------------------- | E(kin)+E(total)=873.744 E(kin)=619.811 temperature=307.142 | | Etotal =253.933 grad(E)=66.834 E(BOND)=205.185 E(ANGL)=337.147 | | E(DIHE)=0.000 E(IMPR)=95.924 E(VDW )=-288.015 E(ELEC)=-146.827 | | E(CDIH)=1.303 E(NOE )=33.945 E(PLAN)=15.271 | ------------------------------------------------------------------------------- NBONDS: found 61493 intra-atom interactions NBONDS: found 61465 intra-atom interactions NBONDS: found 61471 intra-atom interactions NBONDS: found 61525 intra-atom interactions NBONDS: found 61520 intra-atom interactions NBONDS: found 61584 intra-atom interactions NBONDS: found 61602 intra-atom interactions NBONDS: found 61655 intra-atom interactions NBONDS: found 61641 intra-atom interactions NBONDS: found 61650 intra-atom interactions NBONDS: found 61710 intra-atom interactions --------------- step= 38250 at 19.12500 ps -------------------------------- | E(kin)+E(total)=885.202 E(kin)=619.838 temperature=307.156 | | Etotal =265.363 grad(E)=68.014 E(BOND)=195.667 E(ANGL)=358.129 | | E(DIHE)=0.000 E(IMPR)=92.523 E(VDW )=-282.447 E(ELEC)=-148.002 | | E(CDIH)=1.322 E(NOE )=33.096 E(PLAN)=15.077 | ------------------------------------------------------------------------------- NBONDS: found 61707 intra-atom interactions NBONDS: found 61687 intra-atom interactions NBONDS: found 61613 intra-atom interactions NBONDS: found 61599 intra-atom interactions NBONDS: found 61478 intra-atom interactions NBONDS: found 61384 intra-atom interactions NBONDS: found 61317 intra-atom interactions NBONDS: found 61279 intra-atom interactions NBONDS: found 61295 intra-atom interactions NBONDS: found 61278 intra-atom interactions --------------- step= 38500 at 19.25000 ps -------------------------------- | E(kin)+E(total)=885.853 E(kin)=607.812 temperature=301.196 | | Etotal =278.041 grad(E)=71.094 E(BOND)=222.568 E(ANGL)=330.820 | | E(DIHE)=0.000 E(IMPR)=104.215 E(VDW )=-279.674 E(ELEC)=-150.351 | | E(CDIH)=1.240 E(NOE )=37.821 E(PLAN)=11.402 | ------------------------------------------------------------------------------- NBONDS: found 61296 intra-atom interactions NBONDS: found 61355 intra-atom interactions NBONDS: found 61358 intra-atom interactions NBONDS: found 61401 intra-atom interactions NBONDS: found 61500 intra-atom interactions NBONDS: found 61551 intra-atom interactions NBONDS: found 61637 intra-atom interactions NBONDS: found 61712 intra-atom interactions --------------- step= 38750 at 19.37500 ps -------------------------------- | E(kin)+E(total)=896.551 E(kin)=590.681 temperature=292.707 | | Etotal =305.870 grad(E)=68.905 E(BOND)=231.457 E(ANGL)=352.715 | | E(DIHE)=0.000 E(IMPR)=94.148 E(VDW )=-277.399 E(ELEC)=-150.096 | | E(CDIH)=0.917 E(NOE )=39.877 E(PLAN)=14.250 | ------------------------------------------------------------------------------- NBONDS: found 61785 intra-atom interactions NBONDS: found 61720 intra-atom interactions NBONDS: found 61656 intra-atom interactions NBONDS: found 61594 intra-atom interactions NBONDS: found 61620 intra-atom interactions NBONDS: found 61651 intra-atom interactions NBONDS: found 61616 intra-atom interactions NBONDS: found 61632 intra-atom interactions --------------- step= 39000 at 19.50000 ps -------------------------------- | E(kin)+E(total)=883.938 E(kin)=587.004 temperature=290.885 | | Etotal =296.934 grad(E)=69.683 E(BOND)=216.864 E(ANGL)=346.871 | | E(DIHE)=0.000 E(IMPR)=105.855 E(VDW )=-290.444 E(ELEC)=-135.789 | | E(CDIH)=0.096 E(NOE )=43.609 E(PLAN)=9.872 | ------------------------------------------------------------------------------- NBONDS: found 61733 intra-atom interactions NBONDS: found 61677 intra-atom interactions NBONDS: found 61672 intra-atom interactions NBONDS: found 61711 intra-atom interactions NBONDS: found 61800 intra-atom interactions NBONDS: found 61860 intra-atom interactions NBONDS: found 61906 intra-atom interactions --------------- step= 39250 at 19.62500 ps -------------------------------- | E(kin)+E(total)=888.324 E(kin)=602.396 temperature=298.513 | | Etotal =285.927 grad(E)=70.493 E(BOND)=221.711 E(ANGL)=338.696 | | E(DIHE)=0.000 E(IMPR)=94.057 E(VDW )=-284.390 E(ELEC)=-144.691 | | E(CDIH)=2.321 E(NOE )=42.127 E(PLAN)=16.096 | ------------------------------------------------------------------------------- NBONDS: found 61859 intra-atom interactions NBONDS: found 61808 intra-atom interactions NBONDS: found 61739 intra-atom interactions NBONDS: found 61710 intra-atom interactions NBONDS: found 61729 intra-atom interactions NBONDS: found 61686 intra-atom interactions NBONDS: found 61578 intra-atom interactions --------------- step= 39500 at 19.75000 ps -------------------------------- | E(kin)+E(total)=885.864 E(kin)=587.305 temperature=291.034 | | Etotal =298.560 grad(E)=67.980 E(BOND)=224.024 E(ANGL)=356.469 | | E(DIHE)=0.000 E(IMPR)=93.307 E(VDW )=-286.231 E(ELEC)=-140.956 | | E(CDIH)=0.431 E(NOE )=37.812 E(PLAN)=13.703 | ------------------------------------------------------------------------------- NBONDS: found 61545 intra-atom interactions NBONDS: found 61555 intra-atom interactions NBONDS: found 61537 intra-atom interactions NBONDS: found 61555 intra-atom interactions NBONDS: found 61618 intra-atom interactions NBONDS: found 61585 intra-atom interactions NBONDS: found 61555 intra-atom interactions NBONDS: found 61466 intra-atom interactions --------------- step= 39750 at 19.87500 ps -------------------------------- | E(kin)+E(total)=892.415 E(kin)=621.908 temperature=308.182 | | Etotal =270.507 grad(E)=66.503 E(BOND)=214.316 E(ANGL)=336.134 | | E(DIHE)=0.000 E(IMPR)=102.188 E(VDW )=-291.993 E(ELEC)=-142.462 | | E(CDIH)=1.742 E(NOE )=34.543 E(PLAN)=16.039 | ------------------------------------------------------------------------------- NBONDS: found 61410 intra-atom interactions NBONDS: found 61395 intra-atom interactions NBONDS: found 61440 intra-atom interactions NBONDS: found 61504 intra-atom interactions NBONDS: found 61490 intra-atom interactions NBONDS: found 61523 intra-atom interactions NBONDS: found 61550 intra-atom interactions NBONDS: found 61559 intra-atom interactions --------------- step= 40000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=892.583 E(kin)=596.360 temperature=295.521 | | Etotal =296.223 grad(E)=69.232 E(BOND)=229.360 E(ANGL)=335.176 | | E(DIHE)=0.000 E(IMPR)=96.705 E(VDW )=-286.282 E(ELEC)=-138.122 | | E(CDIH)=0.000 E(NOE )=42.582 E(PLAN)=16.805 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=882.689 E(kin)=605.427 temperature=300.014 | | Etotal =277.262 grad(E)=69.302 E(BOND)=218.425 E(ANGL)=341.540 | | E(DIHE)=0.000 E(IMPR)=92.852 E(VDW )=-286.906 E(ELEC)=-143.360 | | E(CDIH)=1.559 E(NOE )=37.375 E(PLAN)=15.778 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=7.841 E(kin)=12.394 temperature=6.142 | | Etotal =14.276 grad(E)=1.544 E(BOND)=9.722 E(ANGL)=11.000 | | E(DIHE)=0.000 E(IMPR)=6.657 E(VDW )=4.478 E(ELEC)=5.209 | | E(CDIH)=1.188 E(NOE )=5.097 E(PLAN)=2.263 | ------------------------------------------------------------------------------- --------------- averages for last 40000 steps ----------------------------- | E(kin)+E(total)=880.650 E(kin)=605.345 temperature=299.974 | | Etotal =275.305 grad(E)=67.384 E(BOND)=213.692 E(ANGL)=342.349 | | E(DIHE)=0.000 E(IMPR)=89.151 E(VDW )=-285.861 E(ELEC)=-140.875 | | E(CDIH)=1.460 E(NOE )=39.463 E(PLAN)=15.926 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 40000 steps ----------------------- | E(kin)+E(total)=14.093 E(kin)=13.224 temperature=6.553 | | Etotal =16.813 grad(E)=1.956 E(BOND)=11.723 E(ANGL)=11.847 | | E(DIHE)=0.000 E(IMPR)=7.065 E(VDW )=5.444 E(ELEC)=6.998 | | E(CDIH)=1.132 E(NOE )=5.858 E(PLAN)=2.050 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.05327 -0.00631 0.00248 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:16-Aug-96 23:28:56 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 62042 intra-atom interactions NBONDS: found 62032 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-222.253 grad(E)=8.707 E(BOND)=32.750 E(ANGL)=140.017 | | E(DIHE)=0.000 E(IMPR)=13.698 E(VDW )=-292.654 E(ELEC)=-138.376 | | E(CDIH)=0.042 E(NOE )=8.623 E(PLAN)=13.646 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-294.226 grad(E)=7.882 E(BOND)=10.273 E(ANGL)=98.759 | | E(DIHE)=0.000 E(IMPR)=13.124 E(VDW )=-298.857 E(ELEC)=-139.955 | | E(CDIH)=0.056 E(NOE )=9.759 E(PLAN)=12.615 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0001 ----------------------- | Etotal =-313.140 grad(E)=2.277 E(BOND)=6.389 E(ANGL)=87.216 | | E(DIHE)=0.000 E(IMPR)=11.052 E(VDW )=-298.603 E(ELEC)=-141.645 | | E(CDIH)=0.066 E(NOE )=10.400 E(PLAN)=11.985 | ------------------------------------------------------------------------------- NBONDS: found 61992 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-319.636 grad(E)=2.077 E(BOND)=5.855 E(ANGL)=83.315 | | E(DIHE)=0.000 E(IMPR)=11.207 E(VDW )=-297.920 E(ELEC)=-143.817 | | E(CDIH)=0.068 E(NOE )=10.163 E(PLAN)=11.493 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =-321.863 grad(E)=0.964 E(BOND)=5.620 E(ANGL)=82.744 | | E(DIHE)=0.000 E(IMPR)=11.092 E(VDW )=-297.708 E(ELEC)=-145.314 | | E(CDIH)=0.058 E(NOE )=10.426 E(PLAN)=11.218 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-323.689 grad(E)=1.608 E(BOND)=5.659 E(ANGL)=82.506 | | E(DIHE)=0.000 E(IMPR)=10.965 E(VDW )=-297.098 E(ELEC)=-147.404 | | E(CDIH)=0.067 E(NOE )=10.565 E(PLAN)=11.051 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0001 ----------------------- | Etotal =-325.015 grad(E)=0.784 E(BOND)=5.662 E(ANGL)=81.522 | | E(DIHE)=0.000 E(IMPR)=11.269 E(VDW )=-296.316 E(ELEC)=-149.082 | | E(CDIH)=0.151 E(NOE )=10.852 E(PLAN)=10.928 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-326.407 grad(E)=1.205 E(BOND)=5.494 E(ANGL)=80.817 | | E(DIHE)=0.000 E(IMPR)=11.554 E(VDW )=-295.590 E(ELEC)=-150.824 | | E(CDIH)=0.169 E(NOE )=11.003 E(PLAN)=10.971 | ------------------------------------------------------------------------------- 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 $RMS_BOND set to 0.188561E-02 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 0.000000E+00 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.643 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 0.643418 (real) X-PLOR>evaluate ($v_angl=$violations) EVALUATE: symbol $V_ANGL set to 0.000000E+00 (real) X-PLOR>print threshold=15 dihedrals CODDIH: dihedral type-based parameters retrieved (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 15.000: 0 X-PLOR>evaluate ($rms_dihe=$result) EVALUATE: symbol $RMS_DIHE set to 0.000000E+00 (real) X-PLOR>evaluate ($v_dihe=$violations) EVALUATE: symbol $V_DIHE set to 0.000000E+00 (real) X-PLOR>print threshold=5 impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.335 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 0.335364 (real) X-PLOR>evaluate ($v_impr=$violations) EVALUATE: symbol $V_IMPR set to 0.000000E+00 (real) X-PLOR>print threshold=0.2 noe NOEPRI: RMS diff. = 0.011, #(violat.> 0.2)= 0 of 928 NOEs NOEPRI: RMS diff. class NIL = 0.011, #(viol.> 0.2)= 0 of 928 NOEs X-PLOR>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.108890E-01 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 0 RMS deviation= 0.058 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.583681E-01 (real) X-PLOR>evaluate ($v_cdih=$violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR>set echo=off message=off end Energy: bond 5.49434, angle 80.8167, dihedral 0, improper 11.5539, NOE 11.0032, c-dihedral 0.168536, planar 10.971, VdW -295.59, elec -150.824, total -326.407 RMSD: bond 1.885609E-03, angle 0.643418, dihedral 0, improper 0.335364, NOE 1.088895E-02, c-dihedral 5.836815E-02 Violations: bond 0, angle 0, dihedral 0, improper 0, NOE 0, c-dihedral 0 X-PLOR> X-PLOR>write coordinates output=refine.pdb end ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/refine.pdb opened. X-PLOR> X-PLOR>stop CSTACK: size= 200000 used= 227 current= 0 HEAP: maximum use= 134448 current use= 0 X-PLOR: total CPU time= 2820.0232 s X-PLOR: entry time at 23:28:22 16-Aug-96 X-PLOR: exit time at 00:15:39 17-Aug-96