X-PLOR: V3.840 user: on: Alpha/OSF at: 17-Aug-96 14:14:59 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=8527.81832885742 SET> end ! Use 'xplor -s' X-PLOR> X-PLOR>set echo=off message=off end ! Normal use REMARKS FILENAME="/sgi/people/dcs/ws/xplor/italy2.4x/rsf.inp" REMARKS DATE:27-Apr-96 13:37:21 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 677(MAXA= 96000) NBOND= 728(MAXB= 96000) NTHETA= 1299(MAXT= 144000) NGRP= 218(MAXGRP= 96000) NPHI= 0(MAXP= 180000) NIMPHI= 461(MAXIMP= 96000) NDON= 68(MAXPAD= 24000) NACC= 105(MAXPAD= 24000) NNB= 63(MAXNB= 18000) NOE: allocating space for 1000 restraints. XREFIN: allocating space for 300 assignments. X-PLOR> X-PLOR>noe ! Parameters for NOE effective energy term. NOE> ceiling=1000 NOE> averaging * cent NOE> potential * square NOE> sqconstant * 1 NOE> sqexponent * 2 NOE> scale * 100 ! Constant NOE scale throughout the protocol. NOE>end X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> ctonnb=9.5 NBDSET> ctofnb=10.5 NBDSET> cutnb=11.5 NBDSET> tolerance=0.5 NBDSET> rdie NBDSET> switch NBDSET> vswitch NBDSET> end PARRDR>end X-PLOR> X-PLOR>restraints dihedral scale=800 end X-PLOR> X-PLOR>coordinates @dgsa.pdb ! END in PDB file ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/dgsa.pdb opened. COOR>REMARK 5 FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dgsa.pdb" COOR>REMARK 5 DATE:16-Aug-96 21:38:08 created by user: COOR>ATOM 1 P GUA A 1 -8.508 10.514 4.130 1.00 0.00 A COOR>ATOM 2 O1P GUA A 1 -9.642 11.465 4.252 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 62479 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-238.014 grad(E)=3.403 E(BOND)=7.598 E(ANGL)=91.221 | | E(DIHE)=0.000 E(IMPR)=11.914 E(VDW )=-279.515 E(ELEC)=-95.260 | | E(CDIH)=0.169 E(NOE )=16.160 E(PLAN)=9.698 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-248.960 grad(E)=3.132 E(BOND)=6.603 E(ANGL)=89.186 | | E(DIHE)=0.000 E(IMPR)=10.827 E(VDW )=-285.676 E(ELEC)=-97.348 | | E(CDIH)=0.266 E(NOE )=16.060 E(PLAN)=11.122 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =-255.608 grad(E)=2.928 E(BOND)=6.036 E(ANGL)=86.630 | | E(DIHE)=0.000 E(IMPR)=11.199 E(VDW )=-285.766 E(ELEC)=-100.511 | | E(CDIH)=0.189 E(NOE )=15.397 E(PLAN)=11.216 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-261.323 grad(E)=1.764 E(BOND)=6.636 E(ANGL)=88.078 | | E(DIHE)=0.000 E(IMPR)=11.624 E(VDW )=-290.735 E(ELEC)=-105.941 | | E(CDIH)=0.435 E(NOE )=17.221 E(PLAN)=11.360 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =-265.718 grad(E)=1.905 E(BOND)=6.408 E(ANGL)=88.547 | | E(DIHE)=0.000 E(IMPR)=12.196 E(VDW )=-292.970 E(ELEC)=-111.347 | | E(CDIH)=0.715 E(NOE )=19.069 E(PLAN)=11.663 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-268.966 grad(E)=1.575 E(BOND)=6.747 E(ANGL)=89.725 | | E(DIHE)=0.000 E(IMPR)=11.900 E(VDW )=-293.017 E(ELEC)=-116.193 | | E(CDIH)=0.498 E(NOE )=19.514 E(PLAN)=11.860 | ------------------------------------------------------------------------------- NBONDS: found 62702 intra-atom interactions --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =-271.938 grad(E)=1.822 E(BOND)=6.801 E(ANGL)=89.819 | | E(DIHE)=0.000 E(IMPR)=12.197 E(VDW )=-290.984 E(ELEC)=-119.715 | | E(CDIH)=0.424 E(NOE )=17.927 E(PLAN)=11.593 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-274.495 grad(E)=1.373 E(BOND)=6.591 E(ANGL)=88.848 | | E(DIHE)=0.000 E(IMPR)=12.065 E(VDW )=-289.259 E(ELEC)=-122.097 | | E(CDIH)=0.275 E(NOE )=17.768 E(PLAN)=11.314 | ------------------------------------------------------------------------------- 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= 799404940. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.03618 0.01195 0.00637 velocity [A/ps] : -0.00460 -0.21929 0.00920 ang. mom. [amu A/ps] : 6505.12972 7423.43319 1169.16924 kin. ener. [Kcal/mol] : 0.38847 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.03618 0.01195 0.00637 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)=316.345 E(kin)=590.841 temperature=292.786 | | Etotal =-274.495 grad(E)=1.373 E(BOND)=6.591 E(ANGL)=88.848 | | E(DIHE)=0.000 E(IMPR)=12.065 E(VDW )=-289.259 E(ELEC)=-122.097 | | E(CDIH)=0.275 E(NOE )=17.768 E(PLAN)=11.314 | ------------------------------------------------------------------------------- NBONDS: found 62703 intra-atom interactions NBONDS: found 62673 intra-atom interactions NBONDS: found 62648 intra-atom interactions NBONDS: found 62642 intra-atom interactions NBONDS: found 62637 intra-atom interactions NBONDS: found 62677 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.46 A apart NBONDS: found 62719 intra-atom interactions NBONDS: found 62775 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.47 A apart NBONDS: found 62865 intra-atom interactions WRITEC: CORD sets starting from step 200 are written every 200 steps WRITEC: where 677 atoms are "free" NBONDS: found 62971 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.44 A apart NBONDS: found 63058 intra-atom interactions --------------- step= 250 at 0.12500 ps -------------------------------- | E(kin)+E(total)=916.508 E(kin)=584.794 temperature=289.790 | | Etotal =331.714 grad(E)=66.453 E(BOND)=213.007 E(ANGL)=358.113 | | E(DIHE)=0.000 E(IMPR)=86.169 E(VDW )=-280.370 E(ELEC)=-113.258 | | E(CDIH)=2.806 E(NOE )=49.754 E(PLAN)=15.492 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -O5' " only 1.43 A apart NBONDS: found 63142 intra-atom interactions NBONDS: found 63189 intra-atom interactions NBONDS: found 63265 intra-atom interactions NBONDS: found 63372 intra-atom interactions NBONDS: found 63436 intra-atom interactions NBONDS: found 63428 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.46 A apart NBONDS: found 63458 intra-atom interactions NBONDS: found 63491 intra-atom interactions NBONDS: found 63426 intra-atom interactions NBONDS: found 63395 intra-atom interactions NBONDS: found 63319 intra-atom interactions NBONDS: found 63298 intra-atom interactions --------------- step= 500 at 0.25000 ps -------------------------------- | E(kin)+E(total)=895.432 E(kin)=599.539 temperature=297.097 | | Etotal =295.894 grad(E)=64.148 E(BOND)=218.157 E(ANGL)=324.250 | | E(DIHE)=0.000 E(IMPR)=84.871 E(VDW )=-289.349 E(ELEC)=-117.693 | | E(CDIH)=1.080 E(NOE )=57.459 E(PLAN)=17.118 | ------------------------------------------------------------------------------- NBONDS: found 63309 intra-atom interactions NBONDS: found 63345 intra-atom interactions NBONDS: found 63319 intra-atom interactions NBONDS: found 63348 intra-atom interactions NBONDS: found 63422 intra-atom interactions NBONDS: found 63429 intra-atom interactions NBONDS: found 63426 intra-atom interactions NBONDS: found 63429 intra-atom interactions NBONDS: found 63528 intra-atom interactions NBONDS: found 63578 intra-atom interactions NBONDS: found 63536 intra-atom interactions NBONDS: found 63512 intra-atom interactions --------------- step= 750 at 0.37500 ps -------------------------------- | E(kin)+E(total)=889.417 E(kin)=625.022 temperature=309.725 | | Etotal =264.395 grad(E)=64.030 E(BOND)=180.764 E(ANGL)=353.098 | | E(DIHE)=0.000 E(IMPR)=84.427 E(VDW )=-278.280 E(ELEC)=-140.769 | | E(CDIH)=1.724 E(NOE )=45.386 E(PLAN)=18.046 | ------------------------------------------------------------------------------- NBONDS: found 63527 intra-atom interactions NBONDS: found 63528 intra-atom interactions NBONDS: found 63567 intra-atom interactions NBONDS: found 63577 intra-atom interactions %atoms "A -8 -CYT -HO2'" and "A -9 -URI -H5' " only 1.50 A apart NBONDS: found 63623 intra-atom interactions NBONDS: found 63637 intra-atom interactions NBONDS: found 63624 intra-atom interactions NBONDS: found 63653 intra-atom interactions NBONDS: found 63633 intra-atom interactions --------------- step= 1000 at 0.50000 ps -------------------------------- | E(kin)+E(total)=861.212 E(kin)=584.946 temperature=289.865 | | Etotal =276.265 grad(E)=66.556 E(BOND)=204.521 E(ANGL)=332.855 | | E(DIHE)=0.000 E(IMPR)=79.497 E(VDW )=-277.276 E(ELEC)=-128.561 | | E(CDIH)=6.948 E(NOE )=46.080 E(PLAN)=12.202 | ------------------------------------------------------------------------------- NBONDS: found 63660 intra-atom interactions NBONDS: found 63665 intra-atom interactions NBONDS: found 63689 intra-atom interactions NBONDS: found 63707 intra-atom interactions NBONDS: found 63751 intra-atom interactions NBONDS: found 63795 intra-atom interactions NBONDS: found 63873 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -12 -URI -H5 " only 1.49 A apart NBONDS: found 63929 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H3' " only 1.50 A apart NBONDS: found 63943 intra-atom interactions NBONDS: found 64011 intra-atom interactions NBONDS: found 64025 intra-atom interactions NBONDS: found 64023 intra-atom interactions NBONDS: found 64113 intra-atom interactions --------------- step= 1250 at 0.62500 ps -------------------------------- | E(kin)+E(total)=871.128 E(kin)=615.791 temperature=305.150 | | Etotal =255.337 grad(E)=61.517 E(BOND)=192.728 E(ANGL)=328.989 | | E(DIHE)=0.000 E(IMPR)=80.161 E(VDW )=-289.651 E(ELEC)=-122.645 | | E(CDIH)=0.228 E(NOE )=48.199 E(PLAN)=17.328 | ------------------------------------------------------------------------------- NBONDS: found 64121 intra-atom interactions NBONDS: found 64154 intra-atom interactions NBONDS: found 64184 intra-atom interactions NBONDS: found 64184 intra-atom interactions NBONDS: found 64179 intra-atom interactions NBONDS: found 64229 intra-atom interactions NBONDS: found 64264 intra-atom interactions NBONDS: found 64259 intra-atom interactions NBONDS: found 64274 intra-atom interactions NBONDS: found 64326 intra-atom interactions NBONDS: found 64353 intra-atom interactions NBONDS: found 64373 intra-atom interactions NBONDS: found 64365 intra-atom interactions --------------- step= 1500 at 0.75000 ps -------------------------------- | E(kin)+E(total)=878.484 E(kin)=615.417 temperature=304.965 | | Etotal =263.068 grad(E)=63.742 E(BOND)=204.109 E(ANGL)=331.402 | | E(DIHE)=0.000 E(IMPR)=80.818 E(VDW )=-289.108 E(ELEC)=-128.505 | | E(CDIH)=1.007 E(NOE )=46.467 E(PLAN)=16.879 | ------------------------------------------------------------------------------- NBONDS: found 64376 intra-atom interactions NBONDS: found 64367 intra-atom interactions NBONDS: found 64395 intra-atom interactions NBONDS: found 64370 intra-atom interactions NBONDS: found 64282 intra-atom interactions NBONDS: found 64246 intra-atom interactions NBONDS: found 64193 intra-atom interactions NBONDS: found 64233 intra-atom interactions --------------- step= 1750 at 0.87500 ps -------------------------------- | E(kin)+E(total)=865.376 E(kin)=608.627 temperature=301.600 | | Etotal =256.749 grad(E)=63.386 E(BOND)=206.522 E(ANGL)=327.948 | | E(DIHE)=0.000 E(IMPR)=80.353 E(VDW )=-291.503 E(ELEC)=-126.815 | | E(CDIH)=0.774 E(NOE )=41.130 E(PLAN)=18.340 | ------------------------------------------------------------------------------- NBONDS: found 64194 intra-atom interactions NBONDS: found 64165 intra-atom interactions NBONDS: found 64128 intra-atom interactions NBONDS: found 64129 intra-atom interactions NBONDS: found 64084 intra-atom interactions NBONDS: found 64100 intra-atom interactions NBONDS: found 64141 intra-atom interactions NBONDS: found 64206 intra-atom interactions NBONDS: found 64189 intra-atom interactions --------------- step= 2000 at 1.00000 ps -------------------------------- | E(kin)+E(total)=874.786 E(kin)=606.366 temperature=300.480 | | Etotal =268.420 grad(E)=61.600 E(BOND)=190.004 E(ANGL)=346.437 | | E(DIHE)=0.000 E(IMPR)=80.147 E(VDW )=-289.265 E(ELEC)=-128.144 | | E(CDIH)=1.762 E(NOE )=54.654 E(PLAN)=12.827 | ------------------------------------------------------------------------------- NBONDS: found 64113 intra-atom interactions NBONDS: found 64094 intra-atom interactions NBONDS: found 64065 intra-atom interactions NBONDS: found 63921 intra-atom interactions NBONDS: found 63769 intra-atom interactions NBONDS: found 63637 intra-atom interactions NBONDS: found 63550 intra-atom interactions --------------- step= 2250 at 1.12500 ps -------------------------------- | E(kin)+E(total)=858.064 E(kin)=633.081 temperature=313.718 | | Etotal =224.983 grad(E)=63.780 E(BOND)=189.401 E(ANGL)=320.369 | | E(DIHE)=0.000 E(IMPR)=72.842 E(VDW )=-282.302 E(ELEC)=-125.534 | | E(CDIH)=0.559 E(NOE )=36.302 E(PLAN)=13.345 | ------------------------------------------------------------------------------- NBONDS: found 63439 intra-atom interactions NBONDS: found 63445 intra-atom interactions NBONDS: found 63400 intra-atom interactions NBONDS: found 63381 intra-atom interactions NBONDS: found 63311 intra-atom interactions NBONDS: found 63239 intra-atom interactions NBONDS: found 63111 intra-atom interactions NBONDS: found 63037 intra-atom interactions --------------- step= 2500 at 1.25000 ps -------------------------------- | E(kin)+E(total)=867.908 E(kin)=612.560 temperature=303.549 | | Etotal =255.348 grad(E)=64.481 E(BOND)=205.831 E(ANGL)=330.358 | | E(DIHE)=0.000 E(IMPR)=93.360 E(VDW )=-286.994 E(ELEC)=-137.882 | | E(CDIH)=1.143 E(NOE )=35.435 E(PLAN)=14.096 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=879.526 E(kin)=603.424 temperature=299.022 | | Etotal =276.102 grad(E)=64.040 E(BOND)=197.280 E(ANGL)=340.061 | | E(DIHE)=0.000 E(IMPR)=83.492 E(VDW )=-284.644 E(ELEC)=-124.782 | | E(CDIH)=1.654 E(NOE )=47.125 E(PLAN)=15.916 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=44.161 E(kin)=22.202 temperature=11.002 | | Etotal =34.655 grad(E)=2.054 E(BOND)=12.304 E(ANGL)=16.262 | | E(DIHE)=0.000 E(IMPR)=7.014 E(VDW )=6.324 E(ELEC)=7.881 | | E(CDIH)=1.238 E(NOE )=7.595 E(PLAN)=2.593 | ------------------------------------------------------------------------------- NBONDS: found 63053 intra-atom interactions NBONDS: found 63044 intra-atom interactions NBONDS: found 62974 intra-atom interactions NBONDS: found 62819 intra-atom interactions NBONDS: found 62851 intra-atom interactions --------------- step= 2750 at 1.37500 ps -------------------------------- | E(kin)+E(total)=862.713 E(kin)=580.364 temperature=287.595 | | Etotal =282.349 grad(E)=67.886 E(BOND)=199.195 E(ANGL)=347.349 | | E(DIHE)=0.000 E(IMPR)=87.803 E(VDW )=-279.486 E(ELEC)=-138.178 | | E(CDIH)=3.413 E(NOE )=44.072 E(PLAN)=18.182 | ------------------------------------------------------------------------------- NBONDS: found 62764 intra-atom interactions NBONDS: found 62713 intra-atom interactions NBONDS: found 62664 intra-atom interactions NBONDS: found 62656 intra-atom interactions NBONDS: found 62568 intra-atom interactions NBONDS: found 62521 intra-atom interactions NBONDS: found 62509 intra-atom interactions NBONDS: found 62483 intra-atom interactions --------------- step= 3000 at 1.50000 ps -------------------------------- | E(kin)+E(total)=856.266 E(kin)=610.261 temperature=302.410 | | Etotal =246.004 grad(E)=63.293 E(BOND)=176.775 E(ANGL)=344.432 | | E(DIHE)=0.000 E(IMPR)=78.443 E(VDW )=-286.323 E(ELEC)=-127.060 | | E(CDIH)=0.002 E(NOE )=43.418 E(PLAN)=16.317 | ------------------------------------------------------------------------------- NBONDS: found 62372 intra-atom interactions NBONDS: found 62358 intra-atom interactions NBONDS: found 62361 intra-atom interactions NBONDS: found 62383 intra-atom interactions NBONDS: found 62382 intra-atom interactions --------------- step= 3250 at 1.62500 ps -------------------------------- | E(kin)+E(total)=882.530 E(kin)=605.811 temperature=300.205 | | Etotal =276.719 grad(E)=68.036 E(BOND)=209.300 E(ANGL)=336.358 | | E(DIHE)=0.000 E(IMPR)=88.123 E(VDW )=-289.737 E(ELEC)=-136.267 | | E(CDIH)=1.791 E(NOE )=52.962 E(PLAN)=14.189 | ------------------------------------------------------------------------------- NBONDS: found 62443 intra-atom interactions NBONDS: found 62379 intra-atom interactions NBONDS: found 62335 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.48 A apart NBONDS: found 62360 intra-atom interactions NBONDS: found 62386 intra-atom interactions --------------- step= 3500 at 1.75000 ps -------------------------------- | E(kin)+E(total)=883.391 E(kin)=583.772 temperature=289.284 | | Etotal =299.619 grad(E)=67.004 E(BOND)=213.642 E(ANGL)=362.231 | | E(DIHE)=0.000 E(IMPR)=85.813 E(VDW )=-286.291 E(ELEC)=-139.404 | | E(CDIH)=1.645 E(NOE )=48.104 E(PLAN)=13.878 | ------------------------------------------------------------------------------- NBONDS: found 62477 intra-atom interactions NBONDS: found 62526 intra-atom interactions NBONDS: found 62534 intra-atom interactions NBONDS: found 62554 intra-atom interactions NBONDS: found 62576 intra-atom interactions NBONDS: found 62619 intra-atom interactions NBONDS: found 62621 intra-atom interactions --------------- step= 3750 at 1.87500 ps -------------------------------- | E(kin)+E(total)=860.641 E(kin)=614.038 temperature=304.282 | | Etotal =246.603 grad(E)=64.437 E(BOND)=197.338 E(ANGL)=322.739 | | E(DIHE)=0.000 E(IMPR)=86.058 E(VDW )=-277.136 E(ELEC)=-152.885 | | E(CDIH)=2.233 E(NOE )=49.242 E(PLAN)=19.013 | ------------------------------------------------------------------------------- NBONDS: found 62441 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 62233 intra-atom interactions NBONDS: found 62110 intra-atom interactions NBONDS: found 62095 intra-atom interactions NBONDS: found 62085 intra-atom interactions NBONDS: found 62126 intra-atom interactions --------------- step= 4000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=874.231 E(kin)=616.827 temperature=305.664 | | Etotal =257.404 grad(E)=64.976 E(BOND)=182.282 E(ANGL)=351.991 | | E(DIHE)=0.000 E(IMPR)=81.252 E(VDW )=-282.721 E(ELEC)=-142.249 | | E(CDIH)=1.677 E(NOE )=49.902 E(PLAN)=15.269 | ------------------------------------------------------------------------------- NBONDS: found 62138 intra-atom interactions NBONDS: found 62194 intra-atom interactions NBONDS: found 62287 intra-atom interactions NBONDS: found 62292 intra-atom interactions NBONDS: found 62285 intra-atom interactions NBONDS: found 62222 intra-atom interactions NBONDS: found 62151 intra-atom interactions NBONDS: found 62132 intra-atom interactions --------------- step= 4250 at 2.12500 ps -------------------------------- | E(kin)+E(total)=866.805 E(kin)=597.656 temperature=296.163 | | Etotal =269.149 grad(E)=64.738 E(BOND)=194.107 E(ANGL)=325.777 | | E(DIHE)=0.000 E(IMPR)=89.551 E(VDW )=-271.737 E(ELEC)=-136.585 | | E(CDIH)=4.116 E(NOE )=50.180 E(PLAN)=13.740 | ------------------------------------------------------------------------------- NBONDS: found 62113 intra-atom interactions NBONDS: found 62076 intra-atom interactions NBONDS: found 62043 intra-atom interactions NBONDS: found 61988 intra-atom interactions NBONDS: found 61982 intra-atom interactions NBONDS: found 61953 intra-atom interactions NBONDS: found 61923 intra-atom interactions --------------- step= 4500 at 2.25000 ps -------------------------------- | E(kin)+E(total)=864.364 E(kin)=597.064 temperature=295.870 | | Etotal =267.300 grad(E)=64.476 E(BOND)=194.824 E(ANGL)=334.986 | | E(DIHE)=0.000 E(IMPR)=87.727 E(VDW )=-283.741 E(ELEC)=-130.620 | | E(CDIH)=5.256 E(NOE )=42.454 E(PLAN)=16.414 | ------------------------------------------------------------------------------- NBONDS: found 61945 intra-atom interactions NBONDS: found 61925 intra-atom interactions NBONDS: found 61938 intra-atom interactions NBONDS: found 61861 intra-atom interactions NBONDS: found 61802 intra-atom interactions NBONDS: found 61756 intra-atom interactions NBONDS: found 61768 intra-atom interactions NBONDS: found 61695 intra-atom interactions --------------- step= 4750 at 2.37500 ps -------------------------------- | E(kin)+E(total)=870.979 E(kin)=599.573 temperature=297.114 | | Etotal =271.406 grad(E)=64.724 E(BOND)=186.288 E(ANGL)=346.998 | | E(DIHE)=0.000 E(IMPR)=94.183 E(VDW )=-286.924 E(ELEC)=-130.868 | | E(CDIH)=1.104 E(NOE )=44.621 E(PLAN)=16.004 | ------------------------------------------------------------------------------- NBONDS: found 61641 intra-atom interactions NBONDS: found 61594 intra-atom interactions NBONDS: found 61577 intra-atom interactions NBONDS: found 61549 intra-atom interactions NBONDS: found 61537 intra-atom interactions NBONDS: found 61474 intra-atom interactions --------------- step= 5000 at 2.50000 ps -------------------------------- | E(kin)+E(total)=889.167 E(kin)=594.489 temperature=294.594 | | Etotal =294.678 grad(E)=66.668 E(BOND)=188.116 E(ANGL)=368.345 | | E(DIHE)=0.000 E(IMPR)=95.101 E(VDW )=-285.523 E(ELEC)=-135.027 | | E(CDIH)=2.645 E(NOE )=42.428 E(PLAN)=18.591 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=873.354 E(kin)=605.389 temperature=299.996 | | Etotal =267.964 grad(E)=64.924 E(BOND)=197.174 E(ANGL)=339.950 | | E(DIHE)=0.000 E(IMPR)=86.547 E(VDW )=-282.570 E(ELEC)=-137.730 | | E(CDIH)=1.910 E(NOE )=46.557 E(PLAN)=16.126 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=11.601 E(kin)=12.317 temperature=6.104 | | Etotal =16.596 grad(E)=1.402 E(BOND)=8.966 E(ANGL)=10.950 | | E(DIHE)=0.000 E(IMPR)=6.121 E(VDW )=5.933 E(ELEC)=7.450 | | E(CDIH)=1.388 E(NOE )=5.701 E(PLAN)=1.637 | ------------------------------------------------------------------------------- --------------- averages for last 5000 steps ----------------------------- | E(kin)+E(total)=876.440 E(kin)=604.407 temperature=299.509 | | Etotal =272.033 grad(E)=64.482 E(BOND)=197.227 E(ANGL)=340.005 | | E(DIHE)=0.000 E(IMPR)=85.019 E(VDW )=-283.607 E(ELEC)=-131.256 | | E(CDIH)=1.782 E(NOE )=46.841 E(PLAN)=16.021 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5000 steps ----------------------- | E(kin)+E(total)=32.433 E(kin)=17.980 temperature=8.910 | | Etotal =27.473 grad(E)=1.813 E(BOND)=10.765 E(ANGL)=13.863 | | E(DIHE)=0.000 E(IMPR)=6.758 E(VDW )=6.219 E(ELEC)=10.035 | | E(CDIH)=1.321 E(NOE )=6.721 E(PLAN)=2.171 | ------------------------------------------------------------------------------- NBONDS: found 61516 intra-atom interactions NBONDS: found 61515 intra-atom interactions NBONDS: found 61447 intra-atom interactions NBONDS: found 61400 intra-atom interactions NBONDS: found 61340 intra-atom interactions NBONDS: found 61346 intra-atom interactions NBONDS: found 61384 intra-atom interactions NBONDS: found 61411 intra-atom interactions --------------- step= 5250 at 2.62500 ps -------------------------------- | E(kin)+E(total)=897.640 E(kin)=577.232 temperature=286.043 | | Etotal =320.408 grad(E)=68.121 E(BOND)=214.264 E(ANGL)=364.358 | | E(DIHE)=0.000 E(IMPR)=100.587 E(VDW )=-277.082 E(ELEC)=-137.203 | | E(CDIH)=0.282 E(NOE )=38.525 E(PLAN)=16.677 | ------------------------------------------------------------------------------- NBONDS: found 61391 intra-atom interactions NBONDS: found 61408 intra-atom interactions NBONDS: found 61405 intra-atom interactions NBONDS: found 61377 intra-atom interactions NBONDS: found 61356 intra-atom interactions NBONDS: found 61343 intra-atom interactions NBONDS: found 61373 intra-atom interactions NBONDS: found 61319 intra-atom interactions NBONDS: found 61378 intra-atom interactions NBONDS: found 61450 intra-atom interactions NBONDS: found 61429 intra-atom interactions --------------- step= 5500 at 2.75000 ps -------------------------------- | E(kin)+E(total)=888.930 E(kin)=591.229 temperature=292.979 | | Etotal =297.701 grad(E)=67.759 E(BOND)=190.392 E(ANGL)=364.822 | | E(DIHE)=0.000 E(IMPR)=95.214 E(VDW )=-270.448 E(ELEC)=-138.165 | | E(CDIH)=1.528 E(NOE )=39.088 E(PLAN)=15.271 | ------------------------------------------------------------------------------- NBONDS: found 61452 intra-atom interactions NBONDS: found 61459 intra-atom interactions NBONDS: found 61427 intra-atom interactions NBONDS: found 61476 intra-atom interactions NBONDS: found 61474 intra-atom interactions NBONDS: found 61460 intra-atom interactions NBONDS: found 61431 intra-atom interactions NBONDS: found 61410 intra-atom interactions NBONDS: found 61377 intra-atom interactions NBONDS: found 61320 intra-atom interactions --------------- step= 5750 at 2.87500 ps -------------------------------- | E(kin)+E(total)=871.143 E(kin)=597.212 temperature=295.944 | | Etotal =273.931 grad(E)=65.871 E(BOND)=197.770 E(ANGL)=334.334 | | E(DIHE)=0.000 E(IMPR)=100.915 E(VDW )=-289.160 E(ELEC)=-131.144 | | E(CDIH)=2.768 E(NOE )=46.012 E(PLAN)=12.435 | ------------------------------------------------------------------------------- NBONDS: found 61297 intra-atom interactions NBONDS: found 61320 intra-atom interactions NBONDS: found 61317 intra-atom interactions NBONDS: found 61247 intra-atom interactions NBONDS: found 61299 intra-atom interactions NBONDS: found 61295 intra-atom interactions NBONDS: found 61306 intra-atom interactions NBONDS: found 61340 intra-atom interactions NBONDS: found 61396 intra-atom interactions --------------- step= 6000 at 3.00000 ps -------------------------------- | E(kin)+E(total)=879.071 E(kin)=609.161 temperature=301.865 | | Etotal =269.910 grad(E)=67.561 E(BOND)=215.863 E(ANGL)=335.157 | | E(DIHE)=0.000 E(IMPR)=84.453 E(VDW )=-286.159 E(ELEC)=-131.798 | | E(CDIH)=1.357 E(NOE )=35.785 E(PLAN)=15.252 | ------------------------------------------------------------------------------- NBONDS: found 61448 intra-atom interactions NBONDS: found 61440 intra-atom interactions NBONDS: found 61446 intra-atom interactions NBONDS: found 61446 intra-atom interactions NBONDS: found 61378 intra-atom interactions NBONDS: found 61287 intra-atom interactions NBONDS: found 61257 intra-atom interactions NBONDS: found 61165 intra-atom interactions %atoms "A -11 -ADE -O2' " and "A -12 -URI -H5' " only 1.46 A apart NBONDS: found 61177 intra-atom interactions %atoms "A -11 -ADE -O2' " and "A -12 -URI -H5' " only 1.46 A apart NBONDS: found 61110 intra-atom interactions --------------- step= 6250 at 3.12500 ps -------------------------------- | E(kin)+E(total)=882.344 E(kin)=616.538 temperature=305.521 | | Etotal =265.805 grad(E)=63.843 E(BOND)=198.682 E(ANGL)=328.991 | | E(DIHE)=0.000 E(IMPR)=82.780 E(VDW )=-277.136 E(ELEC)=-130.797 | | E(CDIH)=0.363 E(NOE )=44.853 E(PLAN)=18.069 | ------------------------------------------------------------------------------- NBONDS: found 61063 intra-atom interactions NBONDS: found 61036 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.47 A apart NBONDS: found 61026 intra-atom interactions NBONDS: found 60993 intra-atom interactions NBONDS: found 60943 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.46 A apart NBONDS: found 60924 intra-atom interactions NBONDS: found 60874 intra-atom interactions NBONDS: found 60837 intra-atom interactions NBONDS: found 60846 intra-atom interactions --------------- step= 6500 at 3.25000 ps -------------------------------- | E(kin)+E(total)=875.800 E(kin)=619.297 temperature=306.888 | | Etotal =256.502 grad(E)=65.868 E(BOND)=191.411 E(ANGL)=338.166 | | E(DIHE)=0.000 E(IMPR)=88.708 E(VDW )=-280.210 E(ELEC)=-141.627 | | E(CDIH)=4.657 E(NOE )=35.239 E(PLAN)=20.158 | ------------------------------------------------------------------------------- NBONDS: found 60738 intra-atom interactions NBONDS: found 60656 intra-atom interactions NBONDS: found 60556 intra-atom interactions NBONDS: found 60508 intra-atom interactions NBONDS: found 60428 intra-atom interactions NBONDS: found 60320 intra-atom interactions NBONDS: found 60234 intra-atom interactions NBONDS: found 60147 intra-atom interactions --------------- step= 6750 at 3.37500 ps -------------------------------- | E(kin)+E(total)=878.943 E(kin)=598.698 temperature=296.680 | | Etotal =280.245 grad(E)=65.192 E(BOND)=215.683 E(ANGL)=329.793 | | E(DIHE)=0.000 E(IMPR)=91.785 E(VDW )=-271.194 E(ELEC)=-137.806 | | E(CDIH)=3.834 E(NOE )=34.784 E(PLAN)=13.366 | ------------------------------------------------------------------------------- NBONDS: found 60018 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.48 A apart NBONDS: found 60021 intra-atom interactions NBONDS: found 60020 intra-atom interactions NBONDS: found 60055 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.48 A apart NBONDS: found 60116 intra-atom interactions NBONDS: found 60131 intra-atom interactions NBONDS: found 60225 intra-atom interactions NBONDS: found 60214 intra-atom interactions --------------- step= 7000 at 3.50000 ps -------------------------------- | E(kin)+E(total)=898.219 E(kin)=618.969 temperature=306.725 | | Etotal =279.250 grad(E)=67.461 E(BOND)=208.295 E(ANGL)=350.352 | | E(DIHE)=0.000 E(IMPR)=79.343 E(VDW )=-276.720 E(ELEC)=-133.589 | | E(CDIH)=2.969 E(NOE )=34.619 E(PLAN)=13.981 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.48 A apart NBONDS: found 60255 intra-atom interactions NBONDS: found 60226 intra-atom interactions NBONDS: found 60239 intra-atom interactions NBONDS: found 60235 intra-atom interactions NBONDS: found 60245 intra-atom interactions NBONDS: found 60245 intra-atom interactions NBONDS: found 60314 intra-atom interactions NBONDS: found 60396 intra-atom interactions --------------- step= 7250 at 3.62500 ps -------------------------------- | E(kin)+E(total)=898.645 E(kin)=586.713 temperature=290.741 | | Etotal =311.932 grad(E)=65.932 E(BOND)=205.923 E(ANGL)=355.939 | | E(DIHE)=0.000 E(IMPR)=99.577 E(VDW )=-275.859 E(ELEC)=-138.649 | | E(CDIH)=1.289 E(NOE )=49.947 E(PLAN)=13.765 | ------------------------------------------------------------------------------- NBONDS: found 60415 intra-atom interactions NBONDS: found 60410 intra-atom interactions NBONDS: found 60435 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.41 A apart NBONDS: found 60476 intra-atom interactions %atoms "A -11 -ADE -O2' " and "A -12 -URI -H5' " only 1.49 A apart NBONDS: found 60451 intra-atom interactions %atoms "A -11 -ADE -O2' " and "A -12 -URI -H5' " only 1.40 A apart NBONDS: found 60496 intra-atom interactions %atoms "A -11 -ADE -O2' " and "A -12 -URI -H5' " only 1.36 A apart NBONDS: found 60562 intra-atom interactions %atoms "A -11 -ADE -O2' " and "A -12 -URI -H5' " only 1.41 A apart NBONDS: found 60580 intra-atom interactions %atoms "A -11 -ADE -O2' " and "A -12 -URI -H5' " only 1.44 A apart NBONDS: found 60630 intra-atom interactions NBONDS: found 60566 intra-atom interactions --------------- step= 7500 at 3.75000 ps -------------------------------- | E(kin)+E(total)=883.566 E(kin)=604.553 temperature=299.581 | | Etotal =279.013 grad(E)=64.157 E(BOND)=206.728 E(ANGL)=356.206 | | E(DIHE)=0.000 E(IMPR)=79.906 E(VDW )=-276.617 E(ELEC)=-141.466 | | E(CDIH)=2.713 E(NOE )=37.394 E(PLAN)=14.150 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=883.178 E(kin)=605.494 temperature=300.048 | | Etotal =277.684 grad(E)=65.711 E(BOND)=202.389 E(ANGL)=341.073 | | E(DIHE)=0.000 E(IMPR)=88.313 E(VDW )=-279.106 E(ELEC)=-135.926 | | E(CDIH)=2.287 E(NOE )=42.755 E(PLAN)=15.900 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=11.733 E(kin)=11.991 temperature=5.942 | | Etotal =16.332 grad(E)=1.403 E(BOND)=9.832 E(ANGL)=12.757 | | E(DIHE)=0.000 E(IMPR)=6.858 E(VDW )=6.064 E(ELEC)=5.660 | | E(CDIH)=1.504 E(NOE )=5.898 E(PLAN)=2.145 | ------------------------------------------------------------------------------- --------------- averages for last 7500 steps ----------------------------- | E(kin)+E(total)=878.686 E(kin)=604.769 temperature=299.689 | | Etotal =273.917 grad(E)=64.891 E(BOND)=198.948 E(ANGL)=340.361 | | E(DIHE)=0.000 E(IMPR)=86.117 E(VDW )=-282.107 E(ELEC)=-132.813 | | E(CDIH)=1.950 E(NOE )=45.479 E(PLAN)=15.981 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 7500 steps ----------------------- | E(kin)+E(total)=27.518 E(kin)=16.240 temperature=8.047 | | Etotal =24.478 grad(E)=1.784 E(BOND)=10.743 E(ANGL)=13.513 | | E(DIHE)=0.000 E(IMPR)=6.966 E(VDW )=6.522 E(ELEC)=9.092 | | E(CDIH)=1.405 E(NOE )=6.739 E(PLAN)=2.163 | ------------------------------------------------------------------------------- NBONDS: found 60605 intra-atom interactions NBONDS: found 60574 intra-atom interactions NBONDS: found 60499 intra-atom interactions NBONDS: found 60394 intra-atom interactions NBONDS: found 60371 intra-atom interactions NBONDS: found 60319 intra-atom interactions NBONDS: found 60342 intra-atom interactions %atoms "A -11 -ADE -O2' " and "A -12 -URI -H5' " only 1.50 A apart NBONDS: found 60308 intra-atom interactions %atoms "A -11 -ADE -O2' " and "A -12 -URI -H5' " only 1.44 A apart NBONDS: found 60310 intra-atom interactions %atoms "A -11 -ADE -O2' " and "A -12 -URI -H5' " only 1.47 A apart NBONDS: found 60310 intra-atom interactions NBONDS: found 60341 intra-atom interactions NBONDS: found 60360 intra-atom interactions NBONDS: found 60401 intra-atom interactions --------------- step= 7750 at 3.87500 ps -------------------------------- | E(kin)+E(total)=888.648 E(kin)=612.924 temperature=303.730 | | Etotal =275.724 grad(E)=63.743 E(BOND)=208.803 E(ANGL)=336.033 | | E(DIHE)=0.000 E(IMPR)=84.679 E(VDW )=-278.614 E(ELEC)=-132.222 | | E(CDIH)=2.910 E(NOE )=37.219 E(PLAN)=16.917 | ------------------------------------------------------------------------------- NBONDS: found 60451 intra-atom interactions NBONDS: found 60447 intra-atom interactions NBONDS: found 60460 intra-atom interactions NBONDS: found 60517 intra-atom interactions NBONDS: found 60525 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.46 A apart NBONDS: found 60535 intra-atom interactions NBONDS: found 60576 intra-atom interactions NBONDS: found 60552 intra-atom interactions NBONDS: found 60596 intra-atom interactions NBONDS: found 60635 intra-atom interactions --------------- step= 8000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=875.789 E(kin)=615.290 temperature=304.902 | | Etotal =260.500 grad(E)=65.316 E(BOND)=184.190 E(ANGL)=345.874 | | E(DIHE)=0.000 E(IMPR)=95.304 E(VDW )=-276.812 E(ELEC)=-137.592 | | E(CDIH)=1.165 E(NOE )=35.456 E(PLAN)=12.914 | ------------------------------------------------------------------------------- NBONDS: found 60685 intra-atom interactions NBONDS: found 60732 intra-atom interactions NBONDS: found 60808 intra-atom interactions NBONDS: found 60853 intra-atom interactions NBONDS: found 60906 intra-atom interactions NBONDS: found 60965 intra-atom interactions NBONDS: found 60966 intra-atom interactions NBONDS: found 60964 intra-atom interactions NBONDS: found 60972 intra-atom interactions --------------- step= 8250 at 4.12500 ps -------------------------------- | E(kin)+E(total)=877.351 E(kin)=600.017 temperature=297.334 | | Etotal =277.334 grad(E)=65.874 E(BOND)=192.665 E(ANGL)=356.285 | | E(DIHE)=0.000 E(IMPR)=91.389 E(VDW )=-283.485 E(ELEC)=-132.984 | | E(CDIH)=1.651 E(NOE )=36.946 E(PLAN)=14.868 | ------------------------------------------------------------------------------- NBONDS: found 60948 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.50 A apart NBONDS: found 61016 intra-atom interactions NBONDS: found 61005 intra-atom interactions NBONDS: found 61105 intra-atom interactions NBONDS: found 61148 intra-atom interactions NBONDS: found 61263 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.46 A apart NBONDS: found 61326 intra-atom interactions --------------- step= 8500 at 4.25000 ps -------------------------------- | E(kin)+E(total)=868.873 E(kin)=635.940 temperature=315.135 | | Etotal =232.934 grad(E)=63.961 E(BOND)=200.018 E(ANGL)=315.303 | | E(DIHE)=0.000 E(IMPR)=70.294 E(VDW )=-287.838 E(ELEC)=-121.919 | | E(CDIH)=2.172 E(NOE )=40.385 E(PLAN)=14.519 | ------------------------------------------------------------------------------- NBONDS: found 61370 intra-atom interactions NBONDS: found 61489 intra-atom interactions NBONDS: found 61577 intra-atom interactions NBONDS: found 61667 intra-atom interactions NBONDS: found 61662 intra-atom interactions NBONDS: found 61688 intra-atom interactions NBONDS: found 61670 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.46 A apart NBONDS: found 61639 intra-atom interactions --------------- step= 8750 at 4.37500 ps -------------------------------- | E(kin)+E(total)=864.699 E(kin)=629.828 temperature=312.106 | | Etotal =234.871 grad(E)=61.832 E(BOND)=196.701 E(ANGL)=324.696 | | E(DIHE)=0.000 E(IMPR)=76.298 E(VDW )=-281.916 E(ELEC)=-128.935 | | E(CDIH)=2.875 E(NOE )=28.784 E(PLAN)=16.369 | ------------------------------------------------------------------------------- NBONDS: found 61635 intra-atom interactions NBONDS: found 61560 intra-atom interactions NBONDS: found 61531 intra-atom interactions NBONDS: found 61463 intra-atom interactions NBONDS: found 61428 intra-atom interactions NBONDS: found 61412 intra-atom interactions NBONDS: found 61367 intra-atom interactions NBONDS: found 61356 intra-atom interactions NBONDS: found 61406 intra-atom interactions NBONDS: found 61415 intra-atom interactions --------------- step= 9000 at 4.50000 ps -------------------------------- | E(kin)+E(total)=877.790 E(kin)=605.613 temperature=300.107 | | Etotal =272.177 grad(E)=65.378 E(BOND)=199.711 E(ANGL)=327.492 | | E(DIHE)=0.000 E(IMPR)=91.665 E(VDW )=-277.948 E(ELEC)=-132.707 | | E(CDIH)=2.828 E(NOE )=46.063 E(PLAN)=15.073 | ------------------------------------------------------------------------------- NBONDS: found 61460 intra-atom interactions NBONDS: found 61497 intra-atom interactions NBONDS: found 61491 intra-atom interactions NBONDS: found 61587 intra-atom interactions NBONDS: found 61683 intra-atom interactions NBONDS: found 61628 intra-atom interactions NBONDS: found 61625 intra-atom interactions NBONDS: found 61608 intra-atom interactions NBONDS: found 61607 intra-atom interactions NBONDS: found 61548 intra-atom interactions --------------- step= 9250 at 4.62500 ps -------------------------------- | E(kin)+E(total)=865.516 E(kin)=615.080 temperature=304.798 | | Etotal =250.436 grad(E)=63.319 E(BOND)=193.530 E(ANGL)=328.899 | | E(DIHE)=0.000 E(IMPR)=84.916 E(VDW )=-286.787 E(ELEC)=-118.902 | | E(CDIH)=1.627 E(NOE )=34.290 E(PLAN)=12.862 | ------------------------------------------------------------------------------- NBONDS: found 61541 intra-atom interactions NBONDS: found 61552 intra-atom interactions NBONDS: found 61540 intra-atom interactions NBONDS: found 61548 intra-atom interactions NBONDS: found 61575 intra-atom interactions NBONDS: found 61590 intra-atom interactions NBONDS: found 61610 intra-atom interactions NBONDS: found 61608 intra-atom interactions NBONDS: found 61598 intra-atom interactions NBONDS: found 61579 intra-atom interactions NBONDS: found 61527 intra-atom interactions --------------- step= 9500 at 4.75000 ps -------------------------------- | E(kin)+E(total)=875.894 E(kin)=598.859 temperature=296.760 | | Etotal =277.035 grad(E)=64.013 E(BOND)=204.330 E(ANGL)=339.565 | | E(DIHE)=0.000 E(IMPR)=89.275 E(VDW )=-284.636 E(ELEC)=-128.407 | | E(CDIH)=0.800 E(NOE )=42.277 E(PLAN)=13.830 | ------------------------------------------------------------------------------- NBONDS: found 61516 intra-atom interactions NBONDS: found 61512 intra-atom interactions NBONDS: found 61450 intra-atom interactions NBONDS: found 61432 intra-atom interactions NBONDS: found 61448 intra-atom interactions NBONDS: found 61470 intra-atom interactions NBONDS: found 61537 intra-atom interactions NBONDS: found 61616 intra-atom interactions NBONDS: found 61632 intra-atom interactions NBONDS: found 61668 intra-atom interactions --------------- step= 9750 at 4.87500 ps -------------------------------- | E(kin)+E(total)=881.246 E(kin)=601.909 temperature=298.271 | | Etotal =279.337 grad(E)=63.266 E(BOND)=208.951 E(ANGL)=342.373 | | E(DIHE)=0.000 E(IMPR)=93.349 E(VDW )=-279.885 E(ELEC)=-138.242 | | E(CDIH)=2.798 E(NOE )=37.279 E(PLAN)=12.714 | ------------------------------------------------------------------------------- NBONDS: found 61660 intra-atom interactions NBONDS: found 61669 intra-atom interactions NBONDS: found 61614 intra-atom interactions NBONDS: found 61626 intra-atom interactions NBONDS: found 61647 intra-atom interactions NBONDS: found 61673 intra-atom interactions NBONDS: found 61637 intra-atom interactions NBONDS: found 61688 intra-atom interactions NBONDS: found 61646 intra-atom interactions NBONDS: found 61700 intra-atom interactions --------------- step= 10000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=874.937 E(kin)=609.085 temperature=301.827 | | Etotal =265.853 grad(E)=65.844 E(BOND)=210.031 E(ANGL)=351.997 | | E(DIHE)=0.000 E(IMPR)=76.966 E(VDW )=-290.441 E(ELEC)=-124.382 | | E(CDIH)=1.778 E(NOE )=30.407 E(PLAN)=9.497 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=878.235 E(kin)=605.511 temperature=300.056 | | Etotal =272.724 grad(E)=65.029 E(BOND)=204.117 E(ANGL)=339.471 | | E(DIHE)=0.000 E(IMPR)=83.975 E(VDW )=-281.783 E(ELEC)=-130.422 | | E(CDIH)=1.743 E(NOE )=40.037 E(PLAN)=15.586 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.653 E(kin)=12.444 temperature=6.167 | | Etotal =15.875 grad(E)=1.282 E(BOND)=9.143 E(ANGL)=11.131 | | E(DIHE)=0.000 E(IMPR)=5.800 E(VDW )=5.392 E(ELEC)=7.213 | | E(CDIH)=1.373 E(NOE )=5.663 E(PLAN)=1.947 | ------------------------------------------------------------------------------- --------------- averages for last 10000 steps ----------------------------- | E(kin)+E(total)=878.573 E(kin)=604.955 temperature=299.780 | | Etotal =273.619 grad(E)=64.926 E(BOND)=200.240 E(ANGL)=340.139 | | E(DIHE)=0.000 E(IMPR)=85.582 E(VDW )=-282.026 E(ELEC)=-132.215 | | E(CDIH)=1.899 E(NOE )=44.119 E(PLAN)=15.882 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10000 steps ----------------------- | E(kin)+E(total)=24.420 E(kin)=15.382 temperature=7.622 | | Etotal =22.642 grad(E)=1.674 E(BOND)=10.605 E(ANGL)=12.965 | | E(DIHE)=0.000 E(IMPR)=6.758 E(VDW )=6.260 E(ELEC)=8.722 | | E(CDIH)=1.400 E(NOE )=6.902 E(PLAN)=2.118 | ------------------------------------------------------------------------------- NBONDS: found 61671 intra-atom interactions NBONDS: found 61689 intra-atom interactions NBONDS: found 61688 intra-atom interactions NBONDS: found 61675 intra-atom interactions NBONDS: found 61692 intra-atom interactions NBONDS: found 61681 intra-atom interactions NBONDS: found 61697 intra-atom interactions NBONDS: found 61685 intra-atom interactions NBONDS: found 61668 intra-atom interactions --------------- step= 10250 at 5.12500 ps -------------------------------- | E(kin)+E(total)=864.090 E(kin)=604.604 temperature=299.607 | | Etotal =259.486 grad(E)=65.155 E(BOND)=203.291 E(ANGL)=336.621 | | E(DIHE)=0.000 E(IMPR)=81.607 E(VDW )=-288.920 E(ELEC)=-130.328 | | E(CDIH)=2.209 E(NOE )=38.830 E(PLAN)=16.176 | ------------------------------------------------------------------------------- NBONDS: found 61659 intra-atom interactions NBONDS: found 61683 intra-atom interactions NBONDS: found 61673 intra-atom interactions NBONDS: found 61692 intra-atom interactions NBONDS: found 61640 intra-atom interactions NBONDS: found 61606 intra-atom interactions NBONDS: found 61561 intra-atom interactions --------------- step= 10500 at 5.25000 ps -------------------------------- | E(kin)+E(total)=893.359 E(kin)=593.865 temperature=294.285 | | Etotal =299.494 grad(E)=66.286 E(BOND)=213.117 E(ANGL)=344.772 | | E(DIHE)=0.000 E(IMPR)=93.260 E(VDW )=-281.864 E(ELEC)=-134.886 | | E(CDIH)=1.521 E(NOE )=43.386 E(PLAN)=20.188 | ------------------------------------------------------------------------------- NBONDS: found 61514 intra-atom interactions NBONDS: found 61472 intra-atom interactions NBONDS: found 61470 intra-atom interactions NBONDS: found 61422 intra-atom interactions NBONDS: found 61342 intra-atom interactions NBONDS: found 61373 intra-atom interactions NBONDS: found 61355 intra-atom interactions NBONDS: found 61363 intra-atom interactions NBONDS: found 61449 intra-atom interactions --------------- step= 10750 at 5.37500 ps -------------------------------- | E(kin)+E(total)=864.526 E(kin)=633.346 temperature=313.849 | | Etotal =231.180 grad(E)=63.730 E(BOND)=176.694 E(ANGL)=324.501 | | E(DIHE)=0.000 E(IMPR)=80.472 E(VDW )=-285.083 E(ELEC)=-134.896 | | E(CDIH)=1.818 E(NOE )=50.466 E(PLAN)=17.209 | ------------------------------------------------------------------------------- NBONDS: found 61579 intra-atom interactions NBONDS: found 61661 intra-atom interactions NBONDS: found 61664 intra-atom interactions NBONDS: found 61646 intra-atom interactions NBONDS: found 61646 intra-atom interactions NBONDS: found 61632 intra-atom interactions NBONDS: found 61646 intra-atom interactions NBONDS: found 61649 intra-atom interactions NBONDS: found 61673 intra-atom interactions --------------- step= 11000 at 5.50000 ps -------------------------------- | E(kin)+E(total)=882.281 E(kin)=611.742 temperature=303.144 | | Etotal =270.538 grad(E)=66.304 E(BOND)=200.812 E(ANGL)=352.386 | | E(DIHE)=0.000 E(IMPR)=77.965 E(VDW )=-282.409 E(ELEC)=-140.044 | | E(CDIH)=4.525 E(NOE )=39.062 E(PLAN)=18.241 | ------------------------------------------------------------------------------- NBONDS: found 61703 intra-atom interactions NBONDS: found 61717 intra-atom interactions NBONDS: found 61714 intra-atom interactions NBONDS: found 61614 intra-atom interactions NBONDS: found 61584 intra-atom interactions NBONDS: found 61521 intra-atom interactions NBONDS: found 61467 intra-atom interactions NBONDS: found 61442 intra-atom interactions --------------- step= 11250 at 5.62500 ps -------------------------------- | E(kin)+E(total)=871.715 E(kin)=612.187 temperature=303.364 | | Etotal =259.528 grad(E)=64.239 E(BOND)=181.243 E(ANGL)=350.360 | | E(DIHE)=0.000 E(IMPR)=80.025 E(VDW )=-284.175 E(ELEC)=-134.161 | | E(CDIH)=4.081 E(NOE )=47.551 E(PLAN)=14.604 | ------------------------------------------------------------------------------- NBONDS: found 61370 intra-atom interactions NBONDS: found 61267 intra-atom interactions NBONDS: found 61162 intra-atom interactions NBONDS: found 61206 intra-atom interactions NBONDS: found 61208 intra-atom interactions NBONDS: found 61256 intra-atom interactions NBONDS: found 61284 intra-atom interactions NBONDS: found 61394 intra-atom interactions --------------- step= 11500 at 5.75000 ps -------------------------------- | E(kin)+E(total)=893.557 E(kin)=585.840 temperature=290.308 | | Etotal =307.717 grad(E)=65.497 E(BOND)=227.253 E(ANGL)=348.216 | | E(DIHE)=0.000 E(IMPR)=87.674 E(VDW )=-289.247 E(ELEC)=-131.914 | | E(CDIH)=3.193 E(NOE )=49.382 E(PLAN)=13.161 | ------------------------------------------------------------------------------- NBONDS: found 61474 intra-atom interactions NBONDS: found 61507 intra-atom interactions NBONDS: found 61542 intra-atom interactions NBONDS: found 61640 intra-atom interactions NBONDS: found 61610 intra-atom interactions NBONDS: found 61604 intra-atom interactions NBONDS: found 61611 intra-atom interactions NBONDS: found 61630 intra-atom interactions NBONDS: found 61670 intra-atom interactions NBONDS: found 61693 intra-atom interactions --------------- step= 11750 at 5.87500 ps -------------------------------- | E(kin)+E(total)=884.926 E(kin)=613.693 temperature=304.110 | | Etotal =271.233 grad(E)=66.916 E(BOND)=206.823 E(ANGL)=349.217 | | E(DIHE)=0.000 E(IMPR)=80.771 E(VDW )=-284.959 E(ELEC)=-140.971 | | E(CDIH)=2.654 E(NOE )=41.612 E(PLAN)=16.086 | ------------------------------------------------------------------------------- NBONDS: found 61706 intra-atom interactions NBONDS: found 61606 intra-atom interactions NBONDS: found 61567 intra-atom interactions NBONDS: found 61596 intra-atom interactions NBONDS: found 61591 intra-atom interactions NBONDS: found 61574 intra-atom interactions NBONDS: found 61595 intra-atom interactions NBONDS: found 61608 intra-atom interactions NBONDS: found 61685 intra-atom interactions NBONDS: found 61669 intra-atom interactions --------------- step= 12000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=847.457 E(kin)=606.106 temperature=300.351 | | Etotal =241.351 grad(E)=64.311 E(BOND)=187.822 E(ANGL)=341.068 | | E(DIHE)=0.000 E(IMPR)=86.596 E(VDW )=-293.642 E(ELEC)=-130.767 | | E(CDIH)=2.278 E(NOE )=32.010 E(PLAN)=15.987 | ------------------------------------------------------------------------------- NBONDS: found 61725 intra-atom interactions NBONDS: found 61749 intra-atom interactions NBONDS: found 61787 intra-atom interactions NBONDS: found 61764 intra-atom interactions NBONDS: found 61756 intra-atom interactions NBONDS: found 61774 intra-atom interactions NBONDS: found 61812 intra-atom interactions NBONDS: found 61792 intra-atom interactions NBONDS: found 61800 intra-atom interactions NBONDS: found 61871 intra-atom interactions --------------- step= 12250 at 6.12500 ps -------------------------------- | E(kin)+E(total)=880.269 E(kin)=607.706 temperature=301.144 | | Etotal =272.562 grad(E)=65.750 E(BOND)=211.644 E(ANGL)=335.094 | | E(DIHE)=0.000 E(IMPR)=91.373 E(VDW )=-296.362 E(ELEC)=-126.334 | | E(CDIH)=2.852 E(NOE )=37.847 E(PLAN)=16.447 | ------------------------------------------------------------------------------- NBONDS: found 61947 intra-atom interactions NBONDS: found 62040 intra-atom interactions NBONDS: found 62120 intra-atom interactions NBONDS: found 62211 intra-atom interactions NBONDS: found 62289 intra-atom interactions NBONDS: found 62324 intra-atom interactions NBONDS: found 62387 intra-atom interactions NBONDS: found 62456 intra-atom interactions NBONDS: found 62528 intra-atom interactions NBONDS: found 62583 intra-atom interactions NBONDS: found 62643 intra-atom interactions --------------- step= 12500 at 6.25000 ps -------------------------------- | E(kin)+E(total)=898.128 E(kin)=603.749 temperature=299.183 | | Etotal =294.378 grad(E)=65.647 E(BOND)=199.070 E(ANGL)=360.067 | | E(DIHE)=0.000 E(IMPR)=90.163 E(VDW )=-286.763 E(ELEC)=-129.119 | | E(CDIH)=2.959 E(NOE )=41.609 E(PLAN)=16.394 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=876.296 E(kin)=605.371 temperature=299.987 | | Etotal =270.925 grad(E)=64.844 E(BOND)=205.410 E(ANGL)=341.495 | | E(DIHE)=0.000 E(IMPR)=85.141 E(VDW )=-286.539 E(ELEC)=-134.041 | | E(CDIH)=1.620 E(NOE )=42.002 E(PLAN)=15.837 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=11.377 E(kin)=12.321 temperature=6.106 | | Etotal =16.374 grad(E)=1.286 E(BOND)=9.528 E(ANGL)=11.741 | | E(DIHE)=0.000 E(IMPR)=6.012 E(VDW )=4.589 E(ELEC)=4.336 | | E(CDIH)=1.255 E(NOE )=6.587 E(PLAN)=1.971 | ------------------------------------------------------------------------------- --------------- averages for last 12500 steps ----------------------------- | E(kin)+E(total)=878.118 E(kin)=605.038 temperature=299.822 | | Etotal =273.080 grad(E)=64.909 E(BOND)=201.274 E(ANGL)=340.410 | | E(DIHE)=0.000 E(IMPR)=85.494 E(VDW )=-282.929 E(ELEC)=-132.580 | | E(CDIH)=1.843 E(NOE )=43.695 E(PLAN)=15.873 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 12500 steps ----------------------- | E(kin)+E(total)=22.445 E(kin)=14.821 temperature=7.345 | | Etotal =21.561 grad(E)=1.604 E(BOND)=10.602 E(ANGL)=12.741 | | E(DIHE)=0.000 E(IMPR)=6.618 E(VDW )=6.231 E(ELEC)=8.072 | | E(CDIH)=1.377 E(NOE )=6.892 E(PLAN)=2.090 | ------------------------------------------------------------------------------- NBONDS: found 62755 intra-atom interactions NBONDS: found 62800 intra-atom interactions NBONDS: found 62813 intra-atom interactions NBONDS: found 62783 intra-atom interactions NBONDS: found 62773 intra-atom interactions NBONDS: found 62808 intra-atom interactions NBONDS: found 62813 intra-atom interactions NBONDS: found 62839 intra-atom interactions NBONDS: found 62865 intra-atom interactions NBONDS: found 62901 intra-atom interactions --------------- step= 12750 at 6.37500 ps -------------------------------- | E(kin)+E(total)=892.783 E(kin)=622.032 temperature=308.243 | | Etotal =270.751 grad(E)=65.929 E(BOND)=189.738 E(ANGL)=364.151 | | E(DIHE)=0.000 E(IMPR)=91.719 E(VDW )=-292.586 E(ELEC)=-131.918 | | E(CDIH)=0.588 E(NOE )=32.127 E(PLAN)=16.932 | ------------------------------------------------------------------------------- NBONDS: found 62922 intra-atom interactions NBONDS: found 62951 intra-atom interactions NBONDS: found 62907 intra-atom interactions NBONDS: found 62887 intra-atom interactions NBONDS: found 62927 intra-atom interactions NBONDS: found 62892 intra-atom interactions NBONDS: found 62881 intra-atom interactions NBONDS: found 62844 intra-atom interactions NBONDS: found 62777 intra-atom interactions NBONDS: found 62722 intra-atom interactions NBONDS: found 62695 intra-atom interactions NBONDS: found 62671 intra-atom interactions NBONDS: found 62624 intra-atom interactions --------------- step= 13000 at 6.50000 ps -------------------------------- | E(kin)+E(total)=877.967 E(kin)=610.378 temperature=302.468 | | Etotal =267.590 grad(E)=66.587 E(BOND)=200.938 E(ANGL)=331.970 | | E(DIHE)=0.000 E(IMPR)=96.152 E(VDW )=-293.177 E(ELEC)=-122.689 | | E(CDIH)=1.102 E(NOE )=37.946 E(PLAN)=15.347 | ------------------------------------------------------------------------------- NBONDS: found 62606 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.45 A apart NBONDS: found 62590 intra-atom interactions NBONDS: found 62563 intra-atom interactions NBONDS: found 62592 intra-atom interactions NBONDS: found 62544 intra-atom interactions NBONDS: found 62533 intra-atom interactions NBONDS: found 62551 intra-atom interactions NBONDS: found 62513 intra-atom interactions --------------- step= 13250 at 6.62500 ps -------------------------------- | E(kin)+E(total)=871.708 E(kin)=605.798 temperature=300.198 | | Etotal =265.910 grad(E)=64.927 E(BOND)=204.645 E(ANGL)=331.651 | | E(DIHE)=0.000 E(IMPR)=90.555 E(VDW )=-294.834 E(ELEC)=-138.762 | | E(CDIH)=1.502 E(NOE )=52.940 E(PLAN)=18.212 | ------------------------------------------------------------------------------- NBONDS: found 62491 intra-atom interactions NBONDS: found 62487 intra-atom interactions NBONDS: found 62540 intra-atom interactions NBONDS: found 62483 intra-atom interactions NBONDS: found 62401 intra-atom interactions NBONDS: found 62375 intra-atom interactions NBONDS: found 62380 intra-atom interactions NBONDS: found 62330 intra-atom interactions NBONDS: found 62322 intra-atom interactions NBONDS: found 62333 intra-atom interactions --------------- step= 13500 at 6.75000 ps -------------------------------- | E(kin)+E(total)=880.537 E(kin)=618.117 temperature=306.303 | | Etotal =262.419 grad(E)=63.508 E(BOND)=219.692 E(ANGL)=323.968 | | E(DIHE)=0.000 E(IMPR)=76.597 E(VDW )=-271.210 E(ELEC)=-148.664 | | E(CDIH)=3.153 E(NOE )=40.797 E(PLAN)=18.085 | ------------------------------------------------------------------------------- NBONDS: found 62290 intra-atom interactions NBONDS: found 62296 intra-atom interactions NBONDS: found 62271 intra-atom interactions NBONDS: found 62250 intra-atom interactions NBONDS: found 62217 intra-atom interactions NBONDS: found 62186 intra-atom interactions NBONDS: found 62071 intra-atom interactions NBONDS: found 62027 intra-atom interactions --------------- step= 13750 at 6.87500 ps -------------------------------- | E(kin)+E(total)=871.353 E(kin)=599.825 temperature=297.239 | | Etotal =271.528 grad(E)=65.317 E(BOND)=195.992 E(ANGL)=353.622 | | E(DIHE)=0.000 E(IMPR)=78.926 E(VDW )=-282.982 E(ELEC)=-134.456 | | E(CDIH)=1.713 E(NOE )=37.893 E(PLAN)=20.820 | ------------------------------------------------------------------------------- NBONDS: found 62023 intra-atom interactions NBONDS: found 62011 intra-atom interactions NBONDS: found 61992 intra-atom interactions NBONDS: found 61949 intra-atom interactions NBONDS: found 61902 intra-atom interactions NBONDS: found 61947 intra-atom interactions NBONDS: found 61945 intra-atom interactions NBONDS: found 61960 intra-atom interactions NBONDS: found 62014 intra-atom interactions --------------- step= 14000 at 7.00000 ps -------------------------------- | E(kin)+E(total)=872.861 E(kin)=618.528 temperature=306.506 | | Etotal =254.334 grad(E)=63.340 E(BOND)=203.501 E(ANGL)=331.191 | | E(DIHE)=0.000 E(IMPR)=80.044 E(VDW )=-290.200 E(ELEC)=-131.523 | | E(CDIH)=0.928 E(NOE )=41.204 E(PLAN)=19.189 | ------------------------------------------------------------------------------- %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.49 A apart NBONDS: found 62095 intra-atom interactions NBONDS: found 62180 intra-atom interactions NBONDS: found 62202 intra-atom interactions NBONDS: found 62277 intra-atom interactions NBONDS: found 62258 intra-atom interactions NBONDS: found 62241 intra-atom interactions NBONDS: found 62188 intra-atom interactions NBONDS: found 62222 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.47 A apart NBONDS: found 62210 intra-atom interactions --------------- step= 14250 at 7.12500 ps -------------------------------- | E(kin)+E(total)=860.564 E(kin)=598.916 temperature=296.788 | | Etotal =261.648 grad(E)=66.691 E(BOND)=208.402 E(ANGL)=345.865 | | E(DIHE)=0.000 E(IMPR)=87.772 E(VDW )=-287.515 E(ELEC)=-145.589 | | E(CDIH)=3.014 E(NOE )=35.318 E(PLAN)=14.383 | ------------------------------------------------------------------------------- NBONDS: found 62171 intra-atom interactions NBONDS: found 62104 intra-atom interactions NBONDS: found 62091 intra-atom interactions NBONDS: found 62053 intra-atom interactions NBONDS: found 62031 intra-atom interactions NBONDS: found 61980 intra-atom interactions NBONDS: found 61954 intra-atom interactions NBONDS: found 61947 intra-atom interactions NBONDS: found 61911 intra-atom interactions NBONDS: found 61936 intra-atom interactions NBONDS: found 61973 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.48 A apart NBONDS: found 61919 intra-atom interactions --------------- step= 14500 at 7.25000 ps -------------------------------- | E(kin)+E(total)=886.688 E(kin)=607.359 temperature=300.972 | | Etotal =279.330 grad(E)=65.069 E(BOND)=207.094 E(ANGL)=341.412 | | E(DIHE)=0.000 E(IMPR)=90.050 E(VDW )=-283.560 E(ELEC)=-128.279 | | E(CDIH)=2.601 E(NOE )=35.522 E(PLAN)=14.490 | ------------------------------------------------------------------------------- NBONDS: found 61852 intra-atom interactions NBONDS: found 61787 intra-atom interactions NBONDS: found 61736 intra-atom interactions NBONDS: found 61666 intra-atom interactions NBONDS: found 61705 intra-atom interactions NBONDS: found 61742 intra-atom interactions NBONDS: found 61752 intra-atom interactions NBONDS: found 61743 intra-atom interactions NBONDS: found 61705 intra-atom interactions NBONDS: found 61661 intra-atom interactions NBONDS: found 61610 intra-atom interactions --------------- step= 14750 at 7.37500 ps -------------------------------- | E(kin)+E(total)=880.500 E(kin)=610.239 temperature=302.399 | | Etotal =270.261 grad(E)=65.817 E(BOND)=214.882 E(ANGL)=344.294 | | E(DIHE)=0.000 E(IMPR)=87.074 E(VDW )=-296.381 E(ELEC)=-133.663 | | E(CDIH)=0.185 E(NOE )=37.087 E(PLAN)=16.784 | ------------------------------------------------------------------------------- NBONDS: found 61546 intra-atom interactions NBONDS: found 61460 intra-atom interactions NBONDS: found 61409 intra-atom interactions NBONDS: found 61359 intra-atom interactions NBONDS: found 61393 intra-atom interactions NBONDS: found 61392 intra-atom interactions NBONDS: found 61360 intra-atom interactions NBONDS: found 61406 intra-atom interactions NBONDS: found 61422 intra-atom interactions NBONDS: found 61399 intra-atom interactions --------------- step= 15000 at 7.50000 ps -------------------------------- | E(kin)+E(total)=881.892 E(kin)=609.605 temperature=302.085 | | Etotal =272.287 grad(E)=64.106 E(BOND)=207.206 E(ANGL)=341.539 | | E(DIHE)=0.000 E(IMPR)=77.498 E(VDW )=-289.754 E(ELEC)=-132.630 | | E(CDIH)=0.044 E(NOE )=49.871 E(PLAN)=18.513 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=874.814 E(kin)=605.527 temperature=300.064 | | Etotal =269.287 grad(E)=64.994 E(BOND)=204.057 E(ANGL)=341.953 | | E(DIHE)=0.000 E(IMPR)=88.069 E(VDW )=-287.618 E(ELEC)=-134.734 | | E(CDIH)=1.624 E(NOE )=40.016 E(PLAN)=15.920 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.765 E(kin)=11.695 temperature=5.795 | | Etotal =15.434 grad(E)=1.366 E(BOND)=9.439 E(ANGL)=12.067 | | E(DIHE)=0.000 E(IMPR)=6.564 E(VDW )=5.429 E(ELEC)=6.607 | | E(CDIH)=1.285 E(NOE )=5.621 E(PLAN)=2.067 | ------------------------------------------------------------------------------- --------------- averages for last 15000 steps ----------------------------- | E(kin)+E(total)=877.567 E(kin)=605.119 temperature=299.862 | | Etotal =272.448 grad(E)=64.923 E(BOND)=201.738 E(ANGL)=340.667 | | E(DIHE)=0.000 E(IMPR)=85.923 E(VDW )=-283.710 E(ELEC)=-132.939 | | E(CDIH)=1.806 E(NOE )=43.082 E(PLAN)=15.881 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 15000 steps ----------------------- | E(kin)+E(total)=20.992 E(kin)=14.349 temperature=7.110 | | Etotal =20.715 grad(E)=1.567 E(BOND)=10.469 E(ANGL)=12.644 | | E(DIHE)=0.000 E(IMPR)=6.678 E(VDW )=6.350 E(ELEC)=7.888 | | E(CDIH)=1.365 E(NOE )=6.836 E(PLAN)=2.086 | ------------------------------------------------------------------------------- NBONDS: found 61369 intra-atom interactions NBONDS: found 61372 intra-atom interactions NBONDS: found 61306 intra-atom interactions NBONDS: found 61243 intra-atom interactions NBONDS: found 61200 intra-atom interactions NBONDS: found 61221 intra-atom interactions NBONDS: found 61192 intra-atom interactions NBONDS: found 61118 intra-atom interactions NBONDS: found 61115 intra-atom interactions NBONDS: found 61076 intra-atom interactions --------------- step= 15250 at 7.62500 ps -------------------------------- | E(kin)+E(total)=876.295 E(kin)=611.064 temperature=302.808 | | Etotal =265.231 grad(E)=63.910 E(BOND)=202.760 E(ANGL)=361.814 | | E(DIHE)=0.000 E(IMPR)=68.507 E(VDW )=-284.846 E(ELEC)=-142.916 | | E(CDIH)=1.398 E(NOE )=40.285 E(PLAN)=18.229 | ------------------------------------------------------------------------------- NBONDS: found 61130 intra-atom interactions NBONDS: found 61152 intra-atom interactions NBONDS: found 61179 intra-atom interactions NBONDS: found 61173 intra-atom interactions NBONDS: found 61120 intra-atom interactions NBONDS: found 61115 intra-atom interactions NBONDS: found 61109 intra-atom interactions NBONDS: found 61134 intra-atom interactions NBONDS: found 61175 intra-atom interactions NBONDS: found 61133 intra-atom interactions NBONDS: found 61214 intra-atom interactions --------------- step= 15500 at 7.75000 ps -------------------------------- | E(kin)+E(total)=886.598 E(kin)=617.993 temperature=306.241 | | Etotal =268.605 grad(E)=62.939 E(BOND)=199.224 E(ANGL)=352.611 | | E(DIHE)=0.000 E(IMPR)=73.636 E(VDW )=-287.477 E(ELEC)=-138.733 | | E(CDIH)=0.973 E(NOE )=53.889 E(PLAN)=14.483 | ------------------------------------------------------------------------------- NBONDS: found 61268 intra-atom interactions NBONDS: found 61362 intra-atom interactions NBONDS: found 61499 intra-atom interactions NBONDS: found 61578 intra-atom interactions NBONDS: found 61647 intra-atom interactions NBONDS: found 61611 intra-atom interactions NBONDS: found 61598 intra-atom interactions NBONDS: found 61574 intra-atom interactions NBONDS: found 61536 intra-atom interactions NBONDS: found 61591 intra-atom interactions --------------- step= 15750 at 7.87500 ps -------------------------------- | E(kin)+E(total)=883.823 E(kin)=603.598 temperature=299.108 | | Etotal =280.225 grad(E)=63.117 E(BOND)=213.152 E(ANGL)=362.094 | | E(DIHE)=0.000 E(IMPR)=87.333 E(VDW )=-289.890 E(ELEC)=-140.986 | | E(CDIH)=3.572 E(NOE )=33.485 E(PLAN)=11.465 | ------------------------------------------------------------------------------- NBONDS: found 61558 intra-atom interactions NBONDS: found 61551 intra-atom interactions NBONDS: found 61535 intra-atom interactions NBONDS: found 61559 intra-atom interactions NBONDS: found 61540 intra-atom interactions NBONDS: found 61480 intra-atom interactions NBONDS: found 61449 intra-atom interactions NBONDS: found 61418 intra-atom interactions --------------- step= 16000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=874.514 E(kin)=604.952 temperature=299.779 | | Etotal =269.563 grad(E)=63.435 E(BOND)=220.121 E(ANGL)=331.450 | | E(DIHE)=0.000 E(IMPR)=83.903 E(VDW )=-287.163 E(ELEC)=-132.541 | | E(CDIH)=1.086 E(NOE )=39.054 E(PLAN)=13.651 | ------------------------------------------------------------------------------- NBONDS: found 61416 intra-atom interactions NBONDS: found 61435 intra-atom interactions NBONDS: found 61400 intra-atom interactions NBONDS: found 61467 intra-atom interactions NBONDS: found 61549 intra-atom interactions NBONDS: found 61615 intra-atom interactions --------------- step= 16250 at 8.12500 ps -------------------------------- | E(kin)+E(total)=869.804 E(kin)=597.528 temperature=296.100 | | Etotal =272.276 grad(E)=66.188 E(BOND)=199.071 E(ANGL)=351.105 | | E(DIHE)=0.000 E(IMPR)=86.670 E(VDW )=-280.066 E(ELEC)=-146.151 | | E(CDIH)=1.946 E(NOE )=42.989 E(PLAN)=16.711 | ------------------------------------------------------------------------------- NBONDS: found 61639 intra-atom interactions NBONDS: found 61654 intra-atom interactions NBONDS: found 61636 intra-atom interactions NBONDS: found 61704 intra-atom interactions NBONDS: found 61750 intra-atom interactions NBONDS: found 61763 intra-atom interactions NBONDS: found 61795 intra-atom interactions NBONDS: found 61825 intra-atom interactions NBONDS: found 61831 intra-atom interactions --------------- step= 16500 at 8.25000 ps -------------------------------- | E(kin)+E(total)=885.771 E(kin)=607.803 temperature=301.192 | | Etotal =277.968 grad(E)=65.254 E(BOND)=201.998 E(ANGL)=357.048 | | E(DIHE)=0.000 E(IMPR)=94.863 E(VDW )=-292.539 E(ELEC)=-131.600 | | E(CDIH)=0.631 E(NOE )=30.740 E(PLAN)=16.828 | ------------------------------------------------------------------------------- NBONDS: found 61826 intra-atom interactions NBONDS: found 61819 intra-atom interactions NBONDS: found 61846 intra-atom interactions NBONDS: found 61901 intra-atom interactions NBONDS: found 61924 intra-atom interactions NBONDS: found 61959 intra-atom interactions NBONDS: found 61991 intra-atom interactions NBONDS: found 61999 intra-atom interactions NBONDS: found 61966 intra-atom interactions NBONDS: found 61992 intra-atom interactions NBONDS: found 61963 intra-atom interactions NBONDS: found 61912 intra-atom interactions --------------- step= 16750 at 8.37500 ps -------------------------------- | E(kin)+E(total)=881.738 E(kin)=627.485 temperature=310.945 | | Etotal =254.253 grad(E)=62.696 E(BOND)=208.614 E(ANGL)=338.823 | | E(DIHE)=0.000 E(IMPR)=81.300 E(VDW )=-294.670 E(ELEC)=-134.225 | | E(CDIH)=1.042 E(NOE )=35.595 E(PLAN)=17.774 | ------------------------------------------------------------------------------- NBONDS: found 61863 intra-atom interactions NBONDS: found 61949 intra-atom interactions NBONDS: found 61921 intra-atom interactions NBONDS: found 61947 intra-atom interactions NBONDS: found 61995 intra-atom interactions NBONDS: found 61973 intra-atom interactions NBONDS: found 61943 intra-atom interactions --------------- step= 17000 at 8.50000 ps -------------------------------- | E(kin)+E(total)=872.099 E(kin)=603.402 temperature=299.011 | | Etotal =268.697 grad(E)=66.950 E(BOND)=214.872 E(ANGL)=327.957 | | E(DIHE)=0.000 E(IMPR)=93.130 E(VDW )=-287.444 E(ELEC)=-136.667 | | E(CDIH)=1.312 E(NOE )=41.660 E(PLAN)=13.878 | ------------------------------------------------------------------------------- NBONDS: found 61916 intra-atom interactions NBONDS: found 61872 intra-atom interactions NBONDS: found 61891 intra-atom interactions NBONDS: found 61866 intra-atom interactions NBONDS: found 61864 intra-atom interactions NBONDS: found 61901 intra-atom interactions NBONDS: found 61886 intra-atom interactions NBONDS: found 61893 intra-atom interactions NBONDS: found 61983 intra-atom interactions --------------- step= 17250 at 8.62500 ps -------------------------------- | E(kin)+E(total)=856.508 E(kin)=596.347 temperature=295.515 | | Etotal =260.161 grad(E)=64.089 E(BOND)=213.312 E(ANGL)=329.339 | | E(DIHE)=0.000 E(IMPR)=86.366 E(VDW )=-281.223 E(ELEC)=-144.712 | | E(CDIH)=0.728 E(NOE )=42.204 E(PLAN)=14.147 | ------------------------------------------------------------------------------- NBONDS: found 62032 intra-atom interactions NBONDS: found 62123 intra-atom interactions NBONDS: found 62258 intra-atom interactions NBONDS: found 62268 intra-atom interactions NBONDS: found 62311 intra-atom interactions NBONDS: found 62311 intra-atom interactions NBONDS: found 62267 intra-atom interactions NBONDS: found 62328 intra-atom interactions NBONDS: found 62333 intra-atom interactions --------------- step= 17500 at 8.75000 ps -------------------------------- | E(kin)+E(total)=905.431 E(kin)=629.638 temperature=312.012 | | Etotal =275.793 grad(E)=63.971 E(BOND)=201.471 E(ANGL)=325.484 | | E(DIHE)=0.000 E(IMPR)=92.743 E(VDW )=-279.734 E(ELEC)=-133.167 | | E(CDIH)=1.461 E(NOE )=49.523 E(PLAN)=18.013 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=878.500 E(kin)=605.387 temperature=299.994 | | Etotal =273.113 grad(E)=64.534 E(BOND)=208.561 E(ANGL)=344.717 | | E(DIHE)=0.000 E(IMPR)=85.011 E(VDW )=-286.170 E(ELEC)=-138.305 | | E(CDIH)=1.617 E(NOE )=41.763 E(PLAN)=15.919 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.897 E(kin)=12.390 temperature=6.140 | | Etotal =16.131 grad(E)=1.292 E(BOND)=9.549 E(ANGL)=13.417 | | E(DIHE)=0.000 E(IMPR)=5.907 E(VDW )=5.328 E(ELEC)=4.427 | | E(CDIH)=1.212 E(NOE )=5.883 E(PLAN)=2.449 | ------------------------------------------------------------------------------- --------------- averages for last 17500 steps ----------------------------- | E(kin)+E(total)=877.700 E(kin)=605.158 temperature=299.881 | | Etotal =272.543 grad(E)=64.868 E(BOND)=202.713 E(ANGL)=341.246 | | E(DIHE)=0.000 E(IMPR)=85.792 E(VDW )=-284.061 E(ELEC)=-133.706 | | E(CDIH)=1.779 E(NOE )=42.894 E(PLAN)=15.886 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 17500 steps ----------------------- | E(kin)+E(total)=19.869 E(kin)=14.086 temperature=6.980 | | Etotal =20.126 grad(E)=1.537 E(BOND)=10.614 E(ANGL)=12.836 | | E(DIHE)=0.000 E(IMPR)=6.581 E(VDW )=6.273 E(ELEC)=7.724 | | E(CDIH)=1.345 E(NOE )=6.724 E(PLAN)=2.142 | ------------------------------------------------------------------------------- NBONDS: found 62323 intra-atom interactions NBONDS: found 62329 intra-atom interactions NBONDS: found 62416 intra-atom interactions NBONDS: found 62435 intra-atom interactions NBONDS: found 62305 intra-atom interactions NBONDS: found 62313 intra-atom interactions NBONDS: found 62296 intra-atom interactions NBONDS: found 62282 intra-atom interactions NBONDS: found 62242 intra-atom interactions --------------- step= 17750 at 8.87500 ps -------------------------------- | E(kin)+E(total)=872.012 E(kin)=599.713 temperature=297.183 | | Etotal =272.298 grad(E)=65.188 E(BOND)=205.608 E(ANGL)=334.244 | | E(DIHE)=0.000 E(IMPR)=96.567 E(VDW )=-284.942 E(ELEC)=-134.013 | | E(CDIH)=1.324 E(NOE )=38.042 E(PLAN)=15.470 | ------------------------------------------------------------------------------- NBONDS: found 62281 intra-atom interactions NBONDS: found 62291 intra-atom interactions NBONDS: found 62329 intra-atom interactions NBONDS: found 62366 intra-atom interactions NBONDS: found 62420 intra-atom interactions NBONDS: found 62480 intra-atom interactions NBONDS: found 62595 intra-atom interactions NBONDS: found 62656 intra-atom interactions NBONDS: found 62700 intra-atom interactions NBONDS: found 62734 intra-atom interactions --------------- step= 18000 at 9.00000 ps -------------------------------- | E(kin)+E(total)=869.247 E(kin)=586.684 temperature=290.727 | | Etotal =282.563 grad(E)=66.150 E(BOND)=207.377 E(ANGL)=342.475 | | E(DIHE)=0.000 E(IMPR)=88.695 E(VDW )=-282.761 E(ELEC)=-127.784 | | E(CDIH)=0.005 E(NOE )=40.128 E(PLAN)=14.428 | ------------------------------------------------------------------------------- NBONDS: found 62811 intra-atom interactions NBONDS: found 62835 intra-atom interactions NBONDS: found 62875 intra-atom interactions NBONDS: found 62899 intra-atom interactions NBONDS: found 62838 intra-atom interactions NBONDS: found 62860 intra-atom interactions --------------- step= 18250 at 9.12500 ps -------------------------------- | E(kin)+E(total)=881.550 E(kin)=602.422 temperature=298.525 | | Etotal =279.129 grad(E)=63.782 E(BOND)=223.752 E(ANGL)=334.788 | | E(DIHE)=0.000 E(IMPR)=80.179 E(VDW )=-281.940 E(ELEC)=-139.531 | | E(CDIH)=2.854 E(NOE )=42.539 E(PLAN)=16.488 | ------------------------------------------------------------------------------- NBONDS: found 62799 intra-atom interactions NBONDS: found 62756 intra-atom interactions NBONDS: found 62722 intra-atom interactions NBONDS: found 62741 intra-atom interactions NBONDS: found 62761 intra-atom interactions NBONDS: found 62727 intra-atom interactions NBONDS: found 62701 intra-atom interactions NBONDS: found 62663 intra-atom interactions NBONDS: found 62671 intra-atom interactions NBONDS: found 62615 intra-atom interactions --------------- step= 18500 at 9.25000 ps -------------------------------- | E(kin)+E(total)=881.399 E(kin)=609.171 temperature=301.870 | | Etotal =272.228 grad(E)=64.393 E(BOND)=213.264 E(ANGL)=335.896 | | E(DIHE)=0.000 E(IMPR)=87.746 E(VDW )=-285.727 E(ELEC)=-126.770 | | E(CDIH)=1.051 E(NOE )=34.657 E(PLAN)=12.111 | ------------------------------------------------------------------------------- NBONDS: found 62583 intra-atom interactions NBONDS: found 62560 intra-atom interactions NBONDS: found 62539 intra-atom interactions NBONDS: found 62543 intra-atom interactions NBONDS: found 62528 intra-atom interactions NBONDS: found 62508 intra-atom interactions NBONDS: found 62480 intra-atom interactions NBONDS: found 62491 intra-atom interactions NBONDS: found 62464 intra-atom interactions NBONDS: found 62361 intra-atom interactions --------------- step= 18750 at 9.37500 ps -------------------------------- | E(kin)+E(total)=867.951 E(kin)=601.373 temperature=298.005 | | Etotal =266.578 grad(E)=63.252 E(BOND)=216.610 E(ANGL)=331.787 | | E(DIHE)=0.000 E(IMPR)=76.644 E(VDW )=-287.687 E(ELEC)=-131.556 | | E(CDIH)=0.276 E(NOE )=45.182 E(PLAN)=15.324 | ------------------------------------------------------------------------------- %atoms "A -1 -GUA -H5T " and "A -1 -GUA -H5''" only 1.48 A apart %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.49 A apart NBONDS: found 62364 intra-atom interactions NBONDS: found 62265 intra-atom interactions NBONDS: found 62180 intra-atom interactions NBONDS: found 62092 intra-atom interactions NBONDS: found 62070 intra-atom interactions NBONDS: found 62048 intra-atom interactions --------------- step= 19000 at 9.50000 ps -------------------------------- | E(kin)+E(total)=868.421 E(kin)=615.852 temperature=305.181 | | Etotal =252.569 grad(E)=64.561 E(BOND)=187.336 E(ANGL)=346.098 | | E(DIHE)=0.000 E(IMPR)=81.034 E(VDW )=-288.397 E(ELEC)=-128.166 | | E(CDIH)=3.341 E(NOE )=33.146 E(PLAN)=18.178 | ------------------------------------------------------------------------------- NBONDS: found 62135 intra-atom interactions NBONDS: found 62149 intra-atom interactions NBONDS: found 62082 intra-atom interactions NBONDS: found 62051 intra-atom interactions NBONDS: found 62048 intra-atom interactions NBONDS: found 62053 intra-atom interactions NBONDS: found 62050 intra-atom interactions NBONDS: found 62038 intra-atom interactions --------------- step= 19250 at 9.62500 ps -------------------------------- | E(kin)+E(total)=858.490 E(kin)=605.153 temperature=299.879 | | Etotal =253.337 grad(E)=62.873 E(BOND)=216.392 E(ANGL)=319.048 | | E(DIHE)=0.000 E(IMPR)=82.341 E(VDW )=-291.016 E(ELEC)=-137.171 | | E(CDIH)=0.568 E(NOE )=50.905 E(PLAN)=12.271 | ------------------------------------------------------------------------------- NBONDS: found 62053 intra-atom interactions NBONDS: found 62041 intra-atom interactions NBONDS: found 62083 intra-atom interactions NBONDS: found 62116 intra-atom interactions NBONDS: found 62122 intra-atom interactions NBONDS: found 62131 intra-atom interactions NBONDS: found 62100 intra-atom interactions NBONDS: found 62072 intra-atom interactions NBONDS: found 62031 intra-atom interactions NBONDS: found 61974 intra-atom interactions --------------- step= 19500 at 9.75000 ps -------------------------------- | E(kin)+E(total)=867.428 E(kin)=603.322 temperature=298.971 | | Etotal =264.107 grad(E)=63.493 E(BOND)=204.714 E(ANGL)=343.436 | | E(DIHE)=0.000 E(IMPR)=90.904 E(VDW )=-290.760 E(ELEC)=-143.003 | | E(CDIH)=0.571 E(NOE )=42.655 E(PLAN)=15.589 | ------------------------------------------------------------------------------- NBONDS: found 61968 intra-atom interactions NBONDS: found 61901 intra-atom interactions NBONDS: found 61864 intra-atom interactions NBONDS: found 61913 intra-atom interactions NBONDS: found 61969 intra-atom interactions NBONDS: found 62012 intra-atom interactions NBONDS: found 62045 intra-atom interactions NBONDS: found 62128 intra-atom interactions NBONDS: found 62221 intra-atom interactions --------------- step= 19750 at 9.87500 ps -------------------------------- | E(kin)+E(total)=860.770 E(kin)=604.309 temperature=299.460 | | Etotal =256.461 grad(E)=61.526 E(BOND)=195.954 E(ANGL)=338.192 | | E(DIHE)=0.000 E(IMPR)=82.737 E(VDW )=-284.531 E(ELEC)=-147.067 | | E(CDIH)=2.776 E(NOE )=49.077 E(PLAN)=19.322 | ------------------------------------------------------------------------------- NBONDS: found 62250 intra-atom interactions NBONDS: found 62237 intra-atom interactions NBONDS: found 62259 intra-atom interactions NBONDS: found 62267 intra-atom interactions NBONDS: found 62261 intra-atom interactions NBONDS: found 62250 intra-atom interactions NBONDS: found 62249 intra-atom interactions NBONDS: found 62235 intra-atom interactions NBONDS: found 62219 intra-atom interactions --------------- step= 20000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=874.063 E(kin)=597.700 temperature=296.186 | | Etotal =276.363 grad(E)=63.977 E(BOND)=208.461 E(ANGL)=326.390 | | E(DIHE)=0.000 E(IMPR)=103.512 E(VDW )=-285.426 E(ELEC)=-143.127 | | E(CDIH)=1.792 E(NOE )=45.496 E(PLAN)=19.265 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=872.819 E(kin)=605.584 temperature=300.092 | | Etotal =267.235 grad(E)=64.241 E(BOND)=206.883 E(ANGL)=335.003 | | E(DIHE)=0.000 E(IMPR)=87.354 E(VDW )=-285.941 E(ELEC)=-135.984 | | E(CDIH)=1.292 E(NOE )=42.792 E(PLAN)=15.837 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=11.334 E(kin)=12.159 temperature=6.025 | | Etotal =16.038 grad(E)=1.445 E(BOND)=9.640 E(ANGL)=11.145 | | E(DIHE)=0.000 E(IMPR)=7.175 E(VDW )=4.793 E(ELEC)=6.130 | | E(CDIH)=1.146 E(NOE )=6.059 E(PLAN)=2.417 | ------------------------------------------------------------------------------- --------------- averages for last 20000 steps ----------------------------- | E(kin)+E(total)=877.090 E(kin)=605.211 temperature=299.907 | | Etotal =271.879 grad(E)=64.790 E(BOND)=203.234 E(ANGL)=340.465 | | E(DIHE)=0.000 E(IMPR)=85.988 E(VDW )=-284.296 E(ELEC)=-133.991 | | E(CDIH)=1.718 E(NOE )=42.881 E(PLAN)=15.880 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 20000 steps ----------------------- | E(kin)+E(total)=19.081 E(kin)=13.861 temperature=6.869 | | Etotal =19.739 grad(E)=1.540 E(BOND)=10.588 E(ANGL)=12.804 | | E(DIHE)=0.000 E(IMPR)=6.678 E(VDW )=6.140 E(ELEC)=7.580 | | E(CDIH)=1.332 E(NOE )=6.645 E(PLAN)=2.178 | ------------------------------------------------------------------------------- NBONDS: found 62174 intra-atom interactions NBONDS: found 62161 intra-atom interactions NBONDS: found 62183 intra-atom interactions NBONDS: found 62188 intra-atom interactions NBONDS: found 62241 intra-atom interactions NBONDS: found 62287 intra-atom interactions NBONDS: found 62309 intra-atom interactions NBONDS: found 62301 intra-atom interactions --------------- step= 20250 at 10.12500 ps -------------------------------- | E(kin)+E(total)=871.776 E(kin)=579.962 temperature=287.395 | | Etotal =291.814 grad(E)=65.736 E(BOND)=226.481 E(ANGL)=342.162 | | E(DIHE)=0.000 E(IMPR)=85.073 E(VDW )=-290.256 E(ELEC)=-141.574 | | E(CDIH)=0.609 E(NOE )=50.790 E(PLAN)=18.531 | ------------------------------------------------------------------------------- NBONDS: found 62323 intra-atom interactions NBONDS: found 62363 intra-atom interactions NBONDS: found 62382 intra-atom interactions NBONDS: found 62392 intra-atom interactions NBONDS: found 62343 intra-atom interactions NBONDS: found 62333 intra-atom interactions NBONDS: found 62369 intra-atom interactions NBONDS: found 62290 intra-atom interactions NBONDS: found 62324 intra-atom interactions --------------- step= 20500 at 10.25000 ps -------------------------------- | E(kin)+E(total)=889.519 E(kin)=606.038 temperature=300.317 | | Etotal =283.481 grad(E)=66.184 E(BOND)=206.651 E(ANGL)=352.808 | | E(DIHE)=0.000 E(IMPR)=86.000 E(VDW )=-287.557 E(ELEC)=-132.150 | | E(CDIH)=0.499 E(NOE )=46.505 E(PLAN)=10.726 | ------------------------------------------------------------------------------- NBONDS: found 62341 intra-atom interactions NBONDS: found 62318 intra-atom interactions NBONDS: found 62397 intra-atom interactions NBONDS: found 62453 intra-atom interactions NBONDS: found 62509 intra-atom interactions NBONDS: found 62560 intra-atom interactions NBONDS: found 62614 intra-atom interactions NBONDS: found 62651 intra-atom interactions --------------- step= 20750 at 10.37500 ps -------------------------------- | E(kin)+E(total)=876.616 E(kin)=606.865 temperature=300.727 | | Etotal =269.750 grad(E)=64.611 E(BOND)=211.129 E(ANGL)=344.238 | | E(DIHE)=0.000 E(IMPR)=79.973 E(VDW )=-285.772 E(ELEC)=-151.689 | | E(CDIH)=4.288 E(NOE )=49.797 E(PLAN)=17.787 | ------------------------------------------------------------------------------- NBONDS: found 62644 intra-atom interactions NBONDS: found 62571 intra-atom interactions NBONDS: found 62601 intra-atom interactions NBONDS: found 62501 intra-atom interactions NBONDS: found 62463 intra-atom interactions NBONDS: found 62430 intra-atom interactions NBONDS: found 62339 intra-atom interactions NBONDS: found 62317 intra-atom interactions NBONDS: found 62317 intra-atom interactions --------------- step= 21000 at 10.50000 ps -------------------------------- | E(kin)+E(total)=873.682 E(kin)=613.444 temperature=303.987 | | Etotal =260.238 grad(E)=63.054 E(BOND)=186.374 E(ANGL)=348.402 | | E(DIHE)=0.000 E(IMPR)=87.291 E(VDW )=-280.415 E(ELEC)=-149.691 | | E(CDIH)=2.847 E(NOE )=46.623 E(PLAN)=18.808 | ------------------------------------------------------------------------------- NBONDS: found 62316 intra-atom interactions NBONDS: found 62348 intra-atom interactions NBONDS: found 62314 intra-atom interactions NBONDS: found 62299 intra-atom interactions NBONDS: found 62295 intra-atom interactions NBONDS: found 62320 intra-atom interactions NBONDS: found 62276 intra-atom interactions --------------- step= 21250 at 10.62500 ps -------------------------------- | E(kin)+E(total)=884.509 E(kin)=621.210 temperature=307.836 | | Etotal =263.299 grad(E)=60.499 E(BOND)=197.369 E(ANGL)=330.981 | | E(DIHE)=0.000 E(IMPR)=94.183 E(VDW )=-283.394 E(ELEC)=-142.898 | | E(CDIH)=0.931 E(NOE )=48.524 E(PLAN)=17.602 | ------------------------------------------------------------------------------- NBONDS: found 62254 intra-atom interactions NBONDS: found 62280 intra-atom interactions NBONDS: found 62261 intra-atom interactions NBONDS: found 62306 intra-atom interactions NBONDS: found 62336 intra-atom interactions --------------- step= 21500 at 10.75000 ps -------------------------------- | E(kin)+E(total)=870.384 E(kin)=615.109 temperature=304.812 | | Etotal =255.275 grad(E)=64.356 E(BOND)=204.924 E(ANGL)=324.730 | | E(DIHE)=0.000 E(IMPR)=93.832 E(VDW )=-281.804 E(ELEC)=-146.437 | | E(CDIH)=1.491 E(NOE )=42.549 E(PLAN)=15.989 | ------------------------------------------------------------------------------- NBONDS: found 62340 intra-atom interactions NBONDS: found 62325 intra-atom interactions NBONDS: found 62275 intra-atom interactions NBONDS: found 62233 intra-atom interactions NBONDS: found 62155 intra-atom interactions NBONDS: found 62176 intra-atom interactions --------------- step= 21750 at 10.87500 ps -------------------------------- | E(kin)+E(total)=876.532 E(kin)=603.659 temperature=299.138 | | Etotal =272.873 grad(E)=65.214 E(BOND)=206.390 E(ANGL)=342.043 | | E(DIHE)=0.000 E(IMPR)=90.794 E(VDW )=-275.053 E(ELEC)=-141.352 | | E(CDIH)=1.285 E(NOE )=30.654 E(PLAN)=18.111 | ------------------------------------------------------------------------------- NBONDS: found 62301 intra-atom interactions NBONDS: found 62428 intra-atom interactions NBONDS: found 62526 intra-atom interactions NBONDS: found 62524 intra-atom interactions NBONDS: found 62507 intra-atom interactions NBONDS: found 62589 intra-atom interactions --------------- step= 22000 at 11.00000 ps -------------------------------- | E(kin)+E(total)=894.875 E(kin)=615.169 temperature=304.842 | | Etotal =279.706 grad(E)=64.796 E(BOND)=206.075 E(ANGL)=346.972 | | E(DIHE)=0.000 E(IMPR)=93.765 E(VDW )=-282.379 E(ELEC)=-144.743 | | E(CDIH)=0.150 E(NOE )=45.972 E(PLAN)=13.894 | ------------------------------------------------------------------------------- NBONDS: found 62591 intra-atom interactions NBONDS: found 62521 intra-atom interactions NBONDS: found 62471 intra-atom interactions NBONDS: found 62423 intra-atom interactions NBONDS: found 62401 intra-atom interactions NBONDS: found 62367 intra-atom interactions --------------- step= 22250 at 11.12500 ps -------------------------------- | E(kin)+E(total)=893.124 E(kin)=589.538 temperature=292.141 | | Etotal =303.586 grad(E)=66.423 E(BOND)=234.894 E(ANGL)=331.926 | | E(DIHE)=0.000 E(IMPR)=102.421 E(VDW )=-281.310 E(ELEC)=-145.712 | | E(CDIH)=0.007 E(NOE )=42.910 E(PLAN)=18.450 | ------------------------------------------------------------------------------- NBONDS: found 62371 intra-atom interactions NBONDS: found 62404 intra-atom interactions NBONDS: found 62457 intra-atom interactions NBONDS: found 62415 intra-atom interactions NBONDS: found 62448 intra-atom interactions NBONDS: found 62413 intra-atom interactions NBONDS: found 62424 intra-atom interactions NBONDS: found 62419 intra-atom interactions --------------- step= 22500 at 11.25000 ps -------------------------------- | E(kin)+E(total)=877.713 E(kin)=595.164 temperature=294.929 | | Etotal =282.549 grad(E)=67.062 E(BOND)=221.974 E(ANGL)=345.295 | | E(DIHE)=0.000 E(IMPR)=90.508 E(VDW )=-276.380 E(ELEC)=-144.070 | | E(CDIH)=2.149 E(NOE )=27.251 E(PLAN)=15.822 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=876.235 E(kin)=605.455 temperature=300.028 | | Etotal =270.780 grad(E)=64.420 E(BOND)=207.469 E(ANGL)=342.035 | | E(DIHE)=0.000 E(IMPR)=89.017 E(VDW )=-284.658 E(ELEC)=-143.429 | | E(CDIH)=1.325 E(NOE )=43.054 E(PLAN)=15.968 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=11.500 E(kin)=12.383 temperature=6.136 | | Etotal =16.433 grad(E)=1.288 E(BOND)=9.322 E(ANGL)=12.759 | | E(DIHE)=0.000 E(IMPR)=6.769 E(VDW )=5.623 E(ELEC)=4.108 | | E(CDIH)=1.047 E(NOE )=5.806 E(PLAN)=2.585 | ------------------------------------------------------------------------------- --------------- averages for last 22500 steps ----------------------------- | E(kin)+E(total)=876.995 E(kin)=605.238 temperature=299.921 | | Etotal =271.757 grad(E)=64.749 E(BOND)=203.704 E(ANGL)=340.640 | | E(DIHE)=0.000 E(IMPR)=86.324 E(VDW )=-284.337 E(ELEC)=-135.039 | | E(CDIH)=1.675 E(NOE )=42.900 E(PLAN)=15.890 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 22500 steps ----------------------- | E(kin)+E(total)=18.396 E(kin)=13.705 temperature=6.791 | | Etotal =19.403 grad(E)=1.518 E(BOND)=10.539 E(ANGL)=12.809 | | E(DIHE)=0.000 E(IMPR)=6.756 E(VDW )=6.085 E(ELEC)=7.858 | | E(CDIH)=1.309 E(NOE )=6.557 E(PLAN)=2.227 | ------------------------------------------------------------------------------- NBONDS: found 62380 intra-atom interactions NBONDS: found 62242 intra-atom interactions NBONDS: found 62218 intra-atom interactions NBONDS: found 62244 intra-atom interactions NBONDS: found 62160 intra-atom interactions NBONDS: found 62010 intra-atom interactions --------------- step= 22750 at 11.37500 ps -------------------------------- | E(kin)+E(total)=887.833 E(kin)=597.101 temperature=295.889 | | Etotal =290.732 grad(E)=64.656 E(BOND)=200.995 E(ANGL)=362.478 | | E(DIHE)=0.000 E(IMPR)=82.621 E(VDW )=-279.341 E(ELEC)=-138.067 | | E(CDIH)=0.000 E(NOE )=46.564 E(PLAN)=15.482 | ------------------------------------------------------------------------------- NBONDS: found 61859 intra-atom interactions NBONDS: found 61711 intra-atom interactions NBONDS: found 61681 intra-atom interactions NBONDS: found 61638 intra-atom interactions NBONDS: found 61561 intra-atom interactions NBONDS: found 61663 intra-atom interactions NBONDS: found 61776 intra-atom interactions NBONDS: found 61829 intra-atom interactions --------------- step= 23000 at 11.50000 ps -------------------------------- | E(kin)+E(total)=867.681 E(kin)=609.259 temperature=301.914 | | Etotal =258.422 grad(E)=64.347 E(BOND)=215.360 E(ANGL)=326.863 | | E(DIHE)=0.000 E(IMPR)=86.986 E(VDW )=-276.220 E(ELEC)=-149.677 | | E(CDIH)=1.338 E(NOE )=37.081 E(PLAN)=16.691 | ------------------------------------------------------------------------------- NBONDS: found 61982 intra-atom interactions NBONDS: found 62043 intra-atom interactions NBONDS: found 62018 intra-atom interactions NBONDS: found 61980 intra-atom interactions --------------- step= 23250 at 11.62500 ps -------------------------------- | E(kin)+E(total)=875.220 E(kin)=572.169 temperature=283.534 | | Etotal =303.051 grad(E)=66.341 E(BOND)=234.042 E(ANGL)=342.665 | | E(DIHE)=0.000 E(IMPR)=86.075 E(VDW )=-287.396 E(ELEC)=-138.525 | | E(CDIH)=1.627 E(NOE )=49.210 E(PLAN)=15.353 | ------------------------------------------------------------------------------- NBONDS: found 61961 intra-atom interactions NBONDS: found 62004 intra-atom interactions NBONDS: found 62016 intra-atom interactions NBONDS: found 62128 intra-atom interactions NBONDS: found 62139 intra-atom interactions NBONDS: found 62208 intra-atom interactions --------------- step= 23500 at 11.75000 ps -------------------------------- | E(kin)+E(total)=869.111 E(kin)=618.779 temperature=306.631 | | Etotal =250.332 grad(E)=63.563 E(BOND)=206.799 E(ANGL)=349.063 | | E(DIHE)=0.000 E(IMPR)=71.483 E(VDW )=-290.251 E(ELEC)=-140.424 | | E(CDIH)=1.176 E(NOE )=36.637 E(PLAN)=15.848 | ------------------------------------------------------------------------------- NBONDS: found 62230 intra-atom interactions NBONDS: found 62265 intra-atom interactions NBONDS: found 62356 intra-atom interactions NBONDS: found 62413 intra-atom interactions NBONDS: found 62487 intra-atom interactions NBONDS: found 62605 intra-atom interactions --------------- step= 23750 at 11.87500 ps -------------------------------- | E(kin)+E(total)=883.046 E(kin)=620.749 temperature=307.607 | | Etotal =262.298 grad(E)=64.297 E(BOND)=208.516 E(ANGL)=323.848 | | E(DIHE)=0.000 E(IMPR)=91.906 E(VDW )=-292.038 E(ELEC)=-133.668 | | E(CDIH)=0.142 E(NOE )=47.450 E(PLAN)=16.141 | ------------------------------------------------------------------------------- NBONDS: found 62692 intra-atom interactions NBONDS: found 62815 intra-atom interactions NBONDS: found 62822 intra-atom interactions NBONDS: found 62690 intra-atom interactions NBONDS: found 62594 intra-atom interactions NBONDS: found 62491 intra-atom interactions --------------- step= 24000 at 12.00000 ps -------------------------------- | E(kin)+E(total)=875.139 E(kin)=605.257 temperature=299.930 | | Etotal =269.882 grad(E)=67.637 E(BOND)=193.493 E(ANGL)=346.829 | | E(DIHE)=0.000 E(IMPR)=95.998 E(VDW )=-293.839 E(ELEC)=-133.945 | | E(CDIH)=1.524 E(NOE )=42.627 E(PLAN)=17.196 | ------------------------------------------------------------------------------- NBONDS: found 62363 intra-atom interactions NBONDS: found 62304 intra-atom interactions NBONDS: found 62237 intra-atom interactions NBONDS: found 62144 intra-atom interactions NBONDS: found 62156 intra-atom interactions NBONDS: found 62120 intra-atom interactions NBONDS: found 62175 intra-atom interactions --------------- step= 24250 at 12.12500 ps -------------------------------- | E(kin)+E(total)=863.194 E(kin)=620.995 temperature=307.729 | | Etotal =242.199 grad(E)=64.046 E(BOND)=208.806 E(ANGL)=323.631 | | E(DIHE)=0.000 E(IMPR)=84.038 E(VDW )=-293.702 E(ELEC)=-137.538 | | E(CDIH)=0.714 E(NOE )=35.280 E(PLAN)=20.970 | ------------------------------------------------------------------------------- NBONDS: found 62249 intra-atom interactions NBONDS: found 62203 intra-atom interactions NBONDS: found 62097 intra-atom interactions NBONDS: found 62058 intra-atom interactions NBONDS: found 61948 intra-atom interactions NBONDS: found 61856 intra-atom interactions NBONDS: found 61835 intra-atom interactions --------------- step= 24500 at 12.25000 ps -------------------------------- | E(kin)+E(total)=895.536 E(kin)=607.799 temperature=301.190 | | Etotal =287.737 grad(E)=65.932 E(BOND)=213.928 E(ANGL)=365.782 | | E(DIHE)=0.000 E(IMPR)=77.516 E(VDW )=-290.200 E(ELEC)=-139.172 | | E(CDIH)=1.391 E(NOE )=39.411 E(PLAN)=19.081 | ------------------------------------------------------------------------------- NBONDS: found 61697 intra-atom interactions NBONDS: found 61635 intra-atom interactions NBONDS: found 61635 intra-atom interactions NBONDS: found 61584 intra-atom interactions NBONDS: found 61591 intra-atom interactions NBONDS: found 61523 intra-atom interactions NBONDS: found 61498 intra-atom interactions --------------- step= 24750 at 12.37500 ps -------------------------------- | E(kin)+E(total)=887.505 E(kin)=586.722 temperature=290.745 | | Etotal =300.783 grad(E)=66.992 E(BOND)=223.983 E(ANGL)=348.725 | | E(DIHE)=0.000 E(IMPR)=91.023 E(VDW )=-287.176 E(ELEC)=-141.966 | | E(CDIH)=1.734 E(NOE )=49.987 E(PLAN)=14.474 | ------------------------------------------------------------------------------- NBONDS: found 61566 intra-atom interactions NBONDS: found 61540 intra-atom interactions NBONDS: found 61626 intra-atom interactions NBONDS: found 61680 intra-atom interactions NBONDS: found 61703 intra-atom interactions NBONDS: found 61707 intra-atom interactions NBONDS: found 61752 intra-atom interactions --------------- step= 25000 at 12.50000 ps -------------------------------- | E(kin)+E(total)=866.738 E(kin)=590.733 temperature=292.733 | | Etotal =276.004 grad(E)=65.240 E(BOND)=212.758 E(ANGL)=349.696 | | E(DIHE)=0.000 E(IMPR)=86.759 E(VDW )=-289.995 E(ELEC)=-139.342 | | E(CDIH)=2.418 E(NOE )=38.060 E(PLAN)=15.650 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=876.560 E(kin)=605.509 temperature=300.055 | | Etotal =271.051 grad(E)=65.269 E(BOND)=210.315 E(ANGL)=343.163 | | E(DIHE)=0.000 E(IMPR)=84.818 E(VDW )=-286.005 E(ELEC)=-139.623 | | E(CDIH)=1.268 E(NOE )=41.145 E(PLAN)=15.969 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.079 E(kin)=12.395 temperature=6.142 | | Etotal =14.901 grad(E)=1.436 E(BOND)=10.062 E(ANGL)=10.877 | | E(DIHE)=0.000 E(IMPR)=5.813 E(VDW )=5.255 E(ELEC)=5.107 | | E(CDIH)=0.974 E(NOE )=5.173 E(PLAN)=2.606 | ------------------------------------------------------------------------------- --------------- averages for last 25000 steps ----------------------------- | E(kin)+E(total)=876.952 E(kin)=605.265 temperature=299.934 | | Etotal =271.687 grad(E)=64.801 E(BOND)=204.366 E(ANGL)=340.892 | | E(DIHE)=0.000 E(IMPR)=86.174 E(VDW )=-284.503 E(ELEC)=-135.498 | | E(CDIH)=1.634 E(NOE )=42.725 E(PLAN)=15.898 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 25000 steps ----------------------- | E(kin)+E(total)=17.687 E(kin)=13.580 temperature=6.729 | | Etotal =19.002 grad(E)=1.518 E(BOND)=10.678 E(ANGL)=12.652 | | E(DIHE)=0.000 E(IMPR)=6.683 E(VDW )=6.028 E(ELEC)=7.751 | | E(CDIH)=1.286 E(NOE )=6.454 E(PLAN)=2.268 | ------------------------------------------------------------------------------- NBONDS: found 61844 intra-atom interactions NBONDS: found 61870 intra-atom interactions NBONDS: found 61962 intra-atom interactions NBONDS: found 62019 intra-atom interactions NBONDS: found 62030 intra-atom interactions NBONDS: found 62070 intra-atom interactions NBONDS: found 62103 intra-atom interactions --------------- step= 25250 at 12.62500 ps -------------------------------- | E(kin)+E(total)=883.213 E(kin)=617.079 temperature=305.789 | | Etotal =266.134 grad(E)=65.399 E(BOND)=221.654 E(ANGL)=330.259 | | E(DIHE)=0.000 E(IMPR)=92.190 E(VDW )=-285.930 E(ELEC)=-152.580 | | E(CDIH)=0.606 E(NOE )=49.186 E(PLAN)=10.749 | ------------------------------------------------------------------------------- NBONDS: found 62056 intra-atom interactions NBONDS: found 62024 intra-atom interactions NBONDS: found 61914 intra-atom interactions NBONDS: found 61861 intra-atom interactions NBONDS: found 61821 intra-atom interactions NBONDS: found 61761 intra-atom interactions NBONDS: found 61792 intra-atom interactions NBONDS: found 61794 intra-atom interactions NBONDS: found 61743 intra-atom interactions --------------- step= 25500 at 12.75000 ps -------------------------------- | E(kin)+E(total)=871.003 E(kin)=591.984 temperature=293.353 | | Etotal =279.019 grad(E)=66.749 E(BOND)=213.148 E(ANGL)=362.030 | | E(DIHE)=0.000 E(IMPR)=91.352 E(VDW )=-285.988 E(ELEC)=-151.498 | | E(CDIH)=2.612 E(NOE )=30.960 E(PLAN)=16.403 | ------------------------------------------------------------------------------- NBONDS: found 61730 intra-atom interactions NBONDS: found 61684 intra-atom interactions NBONDS: found 61645 intra-atom interactions NBONDS: found 61636 intra-atom interactions NBONDS: found 61642 intra-atom interactions NBONDS: found 61572 intra-atom interactions NBONDS: found 61540 intra-atom interactions --------------- step= 25750 at 12.87500 ps -------------------------------- | E(kin)+E(total)=881.846 E(kin)=611.590 temperature=303.069 | | Etotal =270.256 grad(E)=65.599 E(BOND)=197.390 E(ANGL)=353.806 | | E(DIHE)=0.000 E(IMPR)=86.427 E(VDW )=-286.523 E(ELEC)=-136.286 | | E(CDIH)=1.460 E(NOE )=35.996 E(PLAN)=17.985 | ------------------------------------------------------------------------------- NBONDS: found 61573 intra-atom interactions NBONDS: found 61603 intra-atom interactions NBONDS: found 61681 intra-atom interactions NBONDS: found 61823 intra-atom interactions NBONDS: found 61931 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.48 A apart NBONDS: found 61928 intra-atom interactions NBONDS: found 61899 intra-atom interactions NBONDS: found 61927 intra-atom interactions --------------- step= 26000 at 13.00000 ps -------------------------------- | E(kin)+E(total)=875.514 E(kin)=614.224 temperature=304.374 | | Etotal =261.290 grad(E)=65.483 E(BOND)=212.099 E(ANGL)=342.221 | | E(DIHE)=0.000 E(IMPR)=90.391 E(VDW )=-289.595 E(ELEC)=-153.423 | | E(CDIH)=0.568 E(NOE )=42.213 E(PLAN)=16.818 | ------------------------------------------------------------------------------- NBONDS: found 61959 intra-atom interactions NBONDS: found 61928 intra-atom interactions NBONDS: found 61978 intra-atom interactions NBONDS: found 61955 intra-atom interactions NBONDS: found 61973 intra-atom interactions NBONDS: found 61997 intra-atom interactions NBONDS: found 62061 intra-atom interactions NBONDS: found 62100 intra-atom interactions NBONDS: found 62142 intra-atom interactions --------------- step= 26250 at 13.12500 ps -------------------------------- | E(kin)+E(total)=865.183 E(kin)=624.971 temperature=309.699 | | Etotal =240.212 grad(E)=63.163 E(BOND)=200.890 E(ANGL)=345.875 | | E(DIHE)=0.000 E(IMPR)=76.385 E(VDW )=-289.429 E(ELEC)=-141.555 | | E(CDIH)=2.350 E(NOE )=28.435 E(PLAN)=17.262 | ------------------------------------------------------------------------------- NBONDS: found 62224 intra-atom interactions NBONDS: found 62319 intra-atom interactions NBONDS: found 62432 intra-atom interactions NBONDS: found 62510 intra-atom interactions NBONDS: found 62540 intra-atom interactions NBONDS: found 62555 intra-atom interactions NBONDS: found 62517 intra-atom interactions NBONDS: found 62540 intra-atom interactions NBONDS: found 62469 intra-atom interactions --------------- step= 26500 at 13.25000 ps -------------------------------- | E(kin)+E(total)=890.976 E(kin)=602.012 temperature=298.322 | | Etotal =288.964 grad(E)=67.422 E(BOND)=207.504 E(ANGL)=366.885 | | E(DIHE)=0.000 E(IMPR)=87.807 E(VDW )=-288.616 E(ELEC)=-130.641 | | E(CDIH)=0.861 E(NOE )=29.622 E(PLAN)=15.542 | ------------------------------------------------------------------------------- NBONDS: found 62495 intra-atom interactions NBONDS: found 62528 intra-atom interactions NBONDS: found 62489 intra-atom interactions NBONDS: found 62492 intra-atom interactions NBONDS: found 62543 intra-atom interactions NBONDS: found 62602 intra-atom interactions NBONDS: found 62678 intra-atom interactions NBONDS: found 62710 intra-atom interactions NBONDS: found 62764 intra-atom interactions --------------- step= 26750 at 13.37500 ps -------------------------------- | E(kin)+E(total)=872.094 E(kin)=619.162 temperature=306.821 | | Etotal =252.932 grad(E)=64.873 E(BOND)=223.395 E(ANGL)=327.708 | | E(DIHE)=0.000 E(IMPR)=84.431 E(VDW )=-292.312 E(ELEC)=-147.799 | | E(CDIH)=2.981 E(NOE )=36.863 E(PLAN)=17.666 | ------------------------------------------------------------------------------- NBONDS: found 62815 intra-atom interactions NBONDS: found 62802 intra-atom interactions NBONDS: found 62880 intra-atom interactions NBONDS: found 62905 intra-atom interactions NBONDS: found 62779 intra-atom interactions NBONDS: found 62657 intra-atom interactions NBONDS: found 62570 intra-atom interactions NBONDS: found 62573 intra-atom interactions --------------- step= 27000 at 13.50000 ps -------------------------------- | E(kin)+E(total)=886.769 E(kin)=617.870 temperature=306.180 | | Etotal =268.899 grad(E)=65.337 E(BOND)=213.978 E(ANGL)=345.508 | | E(DIHE)=0.000 E(IMPR)=80.969 E(VDW )=-288.966 E(ELEC)=-133.893 | | E(CDIH)=0.339 E(NOE )=31.282 E(PLAN)=19.682 | ------------------------------------------------------------------------------- NBONDS: found 62501 intra-atom interactions NBONDS: found 62484 intra-atom interactions NBONDS: found 62572 intra-atom interactions NBONDS: found 62621 intra-atom interactions NBONDS: found 62647 intra-atom interactions --------------- step= 27250 at 13.62500 ps -------------------------------- | E(kin)+E(total)=885.000 E(kin)=593.392 temperature=294.051 | | Etotal =291.608 grad(E)=66.654 E(BOND)=217.641 E(ANGL)=363.865 | | E(DIHE)=0.000 E(IMPR)=85.096 E(VDW )=-281.205 E(ELEC)=-147.965 | | E(CDIH)=0.072 E(NOE )=37.057 E(PLAN)=17.047 | ------------------------------------------------------------------------------- NBONDS: found 62656 intra-atom interactions NBONDS: found 62604 intra-atom interactions NBONDS: found 62580 intra-atom interactions NBONDS: found 62593 intra-atom interactions NBONDS: found 62580 intra-atom interactions NBONDS: found 62575 intra-atom interactions NBONDS: found 62537 intra-atom interactions NBONDS: found 62453 intra-atom interactions NBONDS: found 62499 intra-atom interactions --------------- step= 27500 at 13.75000 ps -------------------------------- | E(kin)+E(total)=882.510 E(kin)=605.560 temperature=300.080 | | Etotal =276.949 grad(E)=66.188 E(BOND)=220.006 E(ANGL)=348.866 | | E(DIHE)=0.000 E(IMPR)=82.115 E(VDW )=-291.033 E(ELEC)=-144.084 | | E(CDIH)=1.748 E(NOE )=45.384 E(PLAN)=13.947 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=877.075 E(kin)=605.418 temperature=300.010 | | Etotal =271.656 grad(E)=65.829 E(BOND)=211.096 E(ANGL)=349.174 | | E(DIHE)=0.000 E(IMPR)=85.974 E(VDW )=-286.995 E(ELEC)=-143.530 | | E(CDIH)=1.411 E(NOE )=38.972 E(PLAN)=15.555 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.025 E(kin)=12.582 temperature=6.235 | | Etotal =15.657 grad(E)=1.406 E(BOND)=9.559 E(ANGL)=12.101 | | E(DIHE)=0.000 E(IMPR)=5.824 E(VDW )=4.973 E(ELEC)=6.449 | | E(CDIH)=1.056 E(NOE )=5.857 E(PLAN)=1.990 | ------------------------------------------------------------------------------- --------------- averages for last 27500 steps ----------------------------- | E(kin)+E(total)=876.963 E(kin)=605.279 temperature=299.941 | | Etotal =271.684 grad(E)=64.894 E(BOND)=204.977 E(ANGL)=341.645 | | E(DIHE)=0.000 E(IMPR)=86.155 E(VDW )=-284.730 E(ELEC)=-136.228 | | E(CDIH)=1.614 E(NOE )=42.383 E(PLAN)=15.867 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 27500 steps ----------------------- | E(kin)+E(total)=17.133 E(kin)=13.492 temperature=6.686 | | Etotal =18.723 grad(E)=1.537 E(BOND)=10.757 E(ANGL)=12.826 | | E(DIHE)=0.000 E(IMPR)=6.610 E(VDW )=5.983 E(ELEC)=7.983 | | E(CDIH)=1.268 E(NOE )=6.492 E(PLAN)=2.246 | ------------------------------------------------------------------------------- NBONDS: found 62532 intra-atom interactions NBONDS: found 62500 intra-atom interactions NBONDS: found 62496 intra-atom interactions NBONDS: found 62507 intra-atom interactions NBONDS: found 62477 intra-atom interactions NBONDS: found 62475 intra-atom interactions NBONDS: found 62467 intra-atom interactions NBONDS: found 62498 intra-atom interactions --------------- step= 27750 at 13.87500 ps -------------------------------- | E(kin)+E(total)=869.532 E(kin)=601.533 temperature=298.085 | | Etotal =268.000 grad(E)=66.179 E(BOND)=230.101 E(ANGL)=336.172 | | E(DIHE)=0.000 E(IMPR)=82.285 E(VDW )=-297.888 E(ELEC)=-135.030 | | E(CDIH)=0.778 E(NOE )=36.231 E(PLAN)=15.351 | ------------------------------------------------------------------------------- NBONDS: found 62566 intra-atom interactions NBONDS: found 62614 intra-atom interactions NBONDS: found 62664 intra-atom interactions NBONDS: found 62676 intra-atom interactions NBONDS: found 62772 intra-atom interactions NBONDS: found 62800 intra-atom interactions NBONDS: found 62809 intra-atom interactions --------------- step= 28000 at 14.00000 ps -------------------------------- | E(kin)+E(total)=886.443 E(kin)=626.330 temperature=310.373 | | Etotal =260.112 grad(E)=64.426 E(BOND)=205.324 E(ANGL)=349.692 | | E(DIHE)=0.000 E(IMPR)=89.128 E(VDW )=-292.422 E(ELEC)=-143.756 | | E(CDIH)=1.140 E(NOE )=34.991 E(PLAN)=16.014 | ------------------------------------------------------------------------------- NBONDS: found 62847 intra-atom interactions NBONDS: found 62813 intra-atom interactions NBONDS: found 62752 intra-atom interactions NBONDS: found 62728 intra-atom interactions NBONDS: found 62618 intra-atom interactions NBONDS: found 62615 intra-atom interactions NBONDS: found 62556 intra-atom interactions --------------- step= 28250 at 14.12500 ps -------------------------------- | E(kin)+E(total)=890.763 E(kin)=605.592 temperature=300.096 | | Etotal =285.172 grad(E)=67.567 E(BOND)=218.079 E(ANGL)=357.345 | | E(DIHE)=0.000 E(IMPR)=89.300 E(VDW )=-291.466 E(ELEC)=-140.941 | | E(CDIH)=1.766 E(NOE )=39.422 E(PLAN)=11.668 | ------------------------------------------------------------------------------- NBONDS: found 62545 intra-atom interactions NBONDS: found 62591 intra-atom interactions NBONDS: found 62574 intra-atom interactions NBONDS: found 62559 intra-atom interactions NBONDS: found 62582 intra-atom interactions NBONDS: found 62537 intra-atom interactions NBONDS: found 62444 intra-atom interactions NBONDS: found 62436 intra-atom interactions --------------- step= 28500 at 14.25000 ps -------------------------------- | E(kin)+E(total)=875.774 E(kin)=607.014 temperature=300.801 | | Etotal =268.761 grad(E)=66.568 E(BOND)=193.059 E(ANGL)=377.434 | | E(DIHE)=0.000 E(IMPR)=85.683 E(VDW )=-291.237 E(ELEC)=-149.287 | | E(CDIH)=0.479 E(NOE )=39.008 E(PLAN)=13.622 | ------------------------------------------------------------------------------- NBONDS: found 62414 intra-atom interactions NBONDS: found 62344 intra-atom interactions NBONDS: found 62298 intra-atom interactions NBONDS: found 62272 intra-atom interactions NBONDS: found 62248 intra-atom interactions NBONDS: found 62212 intra-atom interactions NBONDS: found 62176 intra-atom interactions NBONDS: found 62137 intra-atom interactions --------------- step= 28750 at 14.37500 ps -------------------------------- | E(kin)+E(total)=885.365 E(kin)=612.513 temperature=303.526 | | Etotal =272.852 grad(E)=65.817 E(BOND)=200.817 E(ANGL)=356.357 | | E(DIHE)=0.000 E(IMPR)=90.943 E(VDW )=-288.513 E(ELEC)=-143.014 | | E(CDIH)=3.403 E(NOE )=36.823 E(PLAN)=16.035 | ------------------------------------------------------------------------------- NBONDS: found 62135 intra-atom interactions NBONDS: found 62102 intra-atom interactions NBONDS: found 62117 intra-atom interactions NBONDS: found 62137 intra-atom interactions NBONDS: found 62120 intra-atom interactions NBONDS: found 62210 intra-atom interactions NBONDS: found 62208 intra-atom interactions --------------- step= 29000 at 14.50000 ps -------------------------------- | E(kin)+E(total)=886.746 E(kin)=603.011 temperature=298.817 | | Etotal =283.735 grad(E)=67.849 E(BOND)=206.972 E(ANGL)=373.013 | | E(DIHE)=0.000 E(IMPR)=83.710 E(VDW )=-290.344 E(ELEC)=-146.486 | | E(CDIH)=1.092 E(NOE )=39.436 E(PLAN)=16.343 | ------------------------------------------------------------------------------- NBONDS: found 62166 intra-atom interactions NBONDS: found 62086 intra-atom interactions NBONDS: found 62078 intra-atom interactions NBONDS: found 62072 intra-atom interactions NBONDS: found 62077 intra-atom interactions NBONDS: found 62056 intra-atom interactions NBONDS: found 62039 intra-atom interactions --------------- step= 29250 at 14.62500 ps -------------------------------- | E(kin)+E(total)=875.429 E(kin)=638.626 temperature=316.466 | | Etotal =236.803 grad(E)=65.681 E(BOND)=195.843 E(ANGL)=337.450 | | E(DIHE)=0.000 E(IMPR)=80.760 E(VDW )=-289.348 E(ELEC)=-144.316 | | E(CDIH)=3.163 E(NOE )=37.277 E(PLAN)=15.976 | ------------------------------------------------------------------------------- NBONDS: found 62060 intra-atom interactions NBONDS: found 62018 intra-atom interactions NBONDS: found 62025 intra-atom interactions NBONDS: found 62035 intra-atom interactions NBONDS: found 62011 intra-atom interactions NBONDS: found 61994 intra-atom interactions NBONDS: found 61996 intra-atom interactions NBONDS: found 61981 intra-atom interactions NBONDS: found 61994 intra-atom interactions NBONDS: found 61978 intra-atom interactions NBONDS: found 62010 intra-atom interactions NBONDS: found 62022 intra-atom interactions --------------- step= 29500 at 14.75000 ps -------------------------------- | E(kin)+E(total)=884.670 E(kin)=611.675 temperature=303.111 | | Etotal =272.995 grad(E)=66.212 E(BOND)=202.012 E(ANGL)=367.549 | | E(DIHE)=0.000 E(IMPR)=86.147 E(VDW )=-288.372 E(ELEC)=-135.867 | | E(CDIH)=1.870 E(NOE )=29.492 E(PLAN)=10.164 | ------------------------------------------------------------------------------- NBONDS: found 62072 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.49 A apart NBONDS: found 62153 intra-atom interactions NBONDS: found 62216 intra-atom interactions NBONDS: found 62230 intra-atom interactions NBONDS: found 62340 intra-atom interactions NBONDS: found 62420 intra-atom interactions NBONDS: found 62471 intra-atom interactions NBONDS: found 62444 intra-atom interactions NBONDS: found 62483 intra-atom interactions NBONDS: found 62492 intra-atom interactions --------------- step= 29750 at 14.87500 ps -------------------------------- | E(kin)+E(total)=883.021 E(kin)=604.723 temperature=299.666 | | Etotal =278.298 grad(E)=67.929 E(BOND)=222.073 E(ANGL)=352.474 | | E(DIHE)=0.000 E(IMPR)=79.930 E(VDW )=-291.033 E(ELEC)=-148.372 | | E(CDIH)=0.828 E(NOE )=46.574 E(PLAN)=15.824 | ------------------------------------------------------------------------------- NBONDS: found 62474 intra-atom interactions NBONDS: found 62468 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.47 A apart NBONDS: found 62498 intra-atom interactions NBONDS: found 62463 intra-atom interactions NBONDS: found 62482 intra-atom interactions NBONDS: found 62444 intra-atom interactions NBONDS: found 62370 intra-atom interactions --------------- step= 30000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=886.456 E(kin)=614.019 temperature=304.272 | | Etotal =272.437 grad(E)=67.539 E(BOND)=217.196 E(ANGL)=355.546 | | E(DIHE)=0.000 E(IMPR)=76.006 E(VDW )=-285.680 E(ELEC)=-154.942 | | E(CDIH)=1.365 E(NOE )=42.359 E(PLAN)=20.588 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=880.392 E(kin)=605.468 temperature=300.035 | | Etotal =274.924 grad(E)=66.677 E(BOND)=216.521 E(ANGL)=351.223 | | E(DIHE)=0.000 E(IMPR)=85.222 E(VDW )=-289.285 E(ELEC)=-143.236 | | E(CDIH)=1.744 E(NOE )=37.384 E(PLAN)=15.350 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.492 E(kin)=12.292 temperature=6.091 | | Etotal =15.066 grad(E)=1.365 E(BOND)=9.747 E(ANGL)=11.485 | | E(DIHE)=0.000 E(IMPR)=6.133 E(VDW )=4.574 E(ELEC)=4.887 | | E(CDIH)=1.146 E(NOE )=5.043 E(PLAN)=1.819 | ------------------------------------------------------------------------------- --------------- averages for last 30000 steps ----------------------------- | E(kin)+E(total)=877.249 E(kin)=605.295 temperature=299.949 | | Etotal =271.954 grad(E)=65.043 E(BOND)=205.939 E(ANGL)=342.443 | | E(DIHE)=0.000 E(IMPR)=86.078 E(VDW )=-285.110 E(ELEC)=-136.812 | | E(CDIH)=1.625 E(NOE )=41.967 E(PLAN)=15.824 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 30000 steps ----------------------- | E(kin)+E(total)=16.657 E(kin)=13.396 temperature=6.638 | | Etotal =18.467 grad(E)=1.601 E(BOND)=11.143 E(ANGL)=12.992 | | E(DIHE)=0.000 E(IMPR)=6.576 E(VDW )=6.012 E(ELEC)=8.010 | | E(CDIH)=1.259 E(NOE )=6.532 E(PLAN)=2.218 | ------------------------------------------------------------------------------- NBONDS: found 62280 intra-atom interactions NBONDS: found 62272 intra-atom interactions NBONDS: found 62146 intra-atom interactions NBONDS: found 62102 intra-atom interactions NBONDS: found 62141 intra-atom interactions NBONDS: found 62161 intra-atom interactions --------------- step= 30250 at 15.12500 ps -------------------------------- | E(kin)+E(total)=873.913 E(kin)=623.329 temperature=308.886 | | Etotal =250.584 grad(E)=65.719 E(BOND)=214.941 E(ANGL)=328.515 | | E(DIHE)=0.000 E(IMPR)=84.424 E(VDW )=-286.525 E(ELEC)=-142.406 | | E(CDIH)=3.038 E(NOE )=31.874 E(PLAN)=16.722 | ------------------------------------------------------------------------------- NBONDS: found 62216 intra-atom interactions NBONDS: found 62251 intra-atom interactions NBONDS: found 62314 intra-atom interactions NBONDS: found 62334 intra-atom interactions NBONDS: found 62333 intra-atom interactions NBONDS: found 62397 intra-atom interactions --------------- step= 30500 at 15.25000 ps -------------------------------- | E(kin)+E(total)=872.227 E(kin)=597.857 temperature=296.263 | | Etotal =274.370 grad(E)=68.541 E(BOND)=229.317 E(ANGL)=332.722 | | E(DIHE)=0.000 E(IMPR)=83.670 E(VDW )=-285.600 E(ELEC)=-135.195 | | E(CDIH)=0.964 E(NOE )=31.710 E(PLAN)=16.781 | ------------------------------------------------------------------------------- NBONDS: found 62408 intra-atom interactions NBONDS: found 62444 intra-atom interactions NBONDS: found 62503 intra-atom interactions NBONDS: found 62558 intra-atom interactions NBONDS: found 62634 intra-atom interactions NBONDS: found 62652 intra-atom interactions --------------- step= 30750 at 15.37500 ps -------------------------------- | E(kin)+E(total)=885.627 E(kin)=573.608 temperature=284.247 | | Etotal =312.019 grad(E)=68.720 E(BOND)=251.736 E(ANGL)=357.363 | | E(DIHE)=0.000 E(IMPR)=84.929 E(VDW )=-292.492 E(ELEC)=-142.570 | | E(CDIH)=2.914 E(NOE )=36.005 E(PLAN)=14.134 | ------------------------------------------------------------------------------- NBONDS: found 62729 intra-atom interactions NBONDS: found 62722 intra-atom interactions NBONDS: found 62691 intra-atom interactions NBONDS: found 62598 intra-atom interactions NBONDS: found 62547 intra-atom interactions --------------- step= 31000 at 15.50000 ps -------------------------------- | E(kin)+E(total)=891.625 E(kin)=615.547 temperature=305.030 | | Etotal =276.078 grad(E)=67.153 E(BOND)=218.196 E(ANGL)=355.083 | | E(DIHE)=0.000 E(IMPR)=80.945 E(VDW )=-298.288 E(ELEC)=-140.443 | | E(CDIH)=0.310 E(NOE )=47.361 E(PLAN)=12.913 | ------------------------------------------------------------------------------- NBONDS: found 62465 intra-atom interactions NBONDS: found 62402 intra-atom interactions NBONDS: found 62346 intra-atom interactions NBONDS: found 62274 intra-atom interactions NBONDS: found 62224 intra-atom interactions NBONDS: found 62116 intra-atom interactions NBONDS: found 62046 intra-atom interactions --------------- step= 31250 at 15.62500 ps -------------------------------- | E(kin)+E(total)=865.621 E(kin)=592.534 temperature=293.626 | | Etotal =273.087 grad(E)=67.588 E(BOND)=223.831 E(ANGL)=342.061 | | E(DIHE)=0.000 E(IMPR)=84.458 E(VDW )=-294.766 E(ELEC)=-143.370 | | E(CDIH)=2.718 E(NOE )=43.127 E(PLAN)=15.028 | ------------------------------------------------------------------------------- NBONDS: found 62037 intra-atom interactions NBONDS: found 62082 intra-atom interactions NBONDS: found 62128 intra-atom interactions NBONDS: found 62163 intra-atom interactions NBONDS: found 62149 intra-atom interactions NBONDS: found 62173 intra-atom interactions NBONDS: found 62216 intra-atom interactions NBONDS: found 62170 intra-atom interactions NBONDS: found 62207 intra-atom interactions --------------- step= 31500 at 15.75000 ps -------------------------------- | E(kin)+E(total)=882.096 E(kin)=585.963 temperature=290.370 | | Etotal =296.133 grad(E)=67.059 E(BOND)=219.913 E(ANGL)=360.825 | | E(DIHE)=0.000 E(IMPR)=84.923 E(VDW )=-287.921 E(ELEC)=-141.775 | | E(CDIH)=0.699 E(NOE )=41.031 E(PLAN)=18.439 | ------------------------------------------------------------------------------- NBONDS: found 62164 intra-atom interactions NBONDS: found 62150 intra-atom interactions NBONDS: found 62134 intra-atom interactions NBONDS: found 62172 intra-atom interactions NBONDS: found 62192 intra-atom interactions NBONDS: found 62163 intra-atom interactions NBONDS: found 62094 intra-atom interactions NBONDS: found 61975 intra-atom interactions NBONDS: found 61920 intra-atom interactions --------------- step= 31750 at 15.87500 ps -------------------------------- | E(kin)+E(total)=867.626 E(kin)=583.183 temperature=288.992 | | Etotal =284.442 grad(E)=65.105 E(BOND)=217.173 E(ANGL)=353.287 | | E(DIHE)=0.000 E(IMPR)=80.880 E(VDW )=-280.578 E(ELEC)=-144.730 | | E(CDIH)=2.406 E(NOE )=40.142 E(PLAN)=15.862 | ------------------------------------------------------------------------------- NBONDS: found 61926 intra-atom interactions NBONDS: found 61811 intra-atom interactions NBONDS: found 61692 intra-atom interactions NBONDS: found 61664 intra-atom interactions NBONDS: found 61639 intra-atom interactions --------------- step= 32000 at 16.00000 ps -------------------------------- | E(kin)+E(total)=888.800 E(kin)=595.977 temperature=295.332 | | Etotal =292.823 grad(E)=67.165 E(BOND)=246.893 E(ANGL)=347.033 | | E(DIHE)=0.000 E(IMPR)=81.097 E(VDW )=-290.491 E(ELEC)=-136.393 | | E(CDIH)=0.307 E(NOE )=30.256 E(PLAN)=14.123 | ------------------------------------------------------------------------------- NBONDS: found 61577 intra-atom interactions NBONDS: found 61655 intra-atom interactions NBONDS: found 61657 intra-atom interactions NBONDS: found 61666 intra-atom interactions NBONDS: found 61651 intra-atom interactions NBONDS: found 61632 intra-atom interactions NBONDS: found 61665 intra-atom interactions --------------- step= 32250 at 16.12500 ps -------------------------------- | E(kin)+E(total)=880.198 E(kin)=623.305 temperature=308.874 | | Etotal =256.893 grad(E)=64.026 E(BOND)=205.465 E(ANGL)=344.066 | | E(DIHE)=0.000 E(IMPR)=85.772 E(VDW )=-281.086 E(ELEC)=-147.110 | | E(CDIH)=1.598 E(NOE )=33.309 E(PLAN)=14.878 | ------------------------------------------------------------------------------- NBONDS: found 61624 intra-atom interactions NBONDS: found 61648 intra-atom interactions NBONDS: found 61627 intra-atom interactions NBONDS: found 61660 intra-atom interactions NBONDS: found 61669 intra-atom interactions NBONDS: found 61659 intra-atom interactions NBONDS: found 61674 intra-atom interactions --------------- step= 32500 at 16.25000 ps -------------------------------- | E(kin)+E(total)=895.836 E(kin)=606.573 temperature=300.582 | | Etotal =289.263 grad(E)=68.271 E(BOND)=209.784 E(ANGL)=360.039 | | E(DIHE)=0.000 E(IMPR)=89.906 E(VDW )=-284.447 E(ELEC)=-143.479 | | E(CDIH)=0.637 E(NOE )=40.034 E(PLAN)=16.790 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=879.959 E(kin)=605.439 temperature=300.020 | | Etotal =274.520 grad(E)=67.031 E(BOND)=221.139 E(ANGL)=347.740 | | E(DIHE)=0.000 E(IMPR)=82.641 E(VDW )=-288.063 E(ELEC)=-143.347 | | E(CDIH)=1.375 E(NOE )=37.565 E(PLAN)=15.470 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.174 E(kin)=12.456 temperature=6.172 | | Etotal =15.065 grad(E)=1.350 E(BOND)=9.664 E(ANGL)=11.142 | | E(DIHE)=0.000 E(IMPR)=5.453 E(VDW )=5.554 E(ELEC)=4.709 | | E(CDIH)=1.089 E(NOE )=5.250 E(PLAN)=1.852 | ------------------------------------------------------------------------------- --------------- averages for last 32500 steps ----------------------------- | E(kin)+E(total)=877.457 E(kin)=605.306 temperature=299.955 | | Etotal =272.151 grad(E)=65.196 E(BOND)=207.109 E(ANGL)=342.851 | | E(DIHE)=0.000 E(IMPR)=85.813 E(VDW )=-285.337 E(ELEC)=-137.315 | | E(CDIH)=1.605 E(NOE )=41.628 E(PLAN)=15.796 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 32500 steps ----------------------- | E(kin)+E(total)=16.221 E(kin)=13.326 temperature=6.604 | | Etotal =18.241 grad(E)=1.670 E(BOND)=11.756 E(ANGL)=12.936 | | E(DIHE)=0.000 E(IMPR)=6.561 E(VDW )=6.030 E(ELEC)=7.998 | | E(CDIH)=1.248 E(NOE )=6.548 E(PLAN)=2.194 | ------------------------------------------------------------------------------- NBONDS: found 61695 intra-atom interactions NBONDS: found 61704 intra-atom interactions NBONDS: found 61687 intra-atom interactions NBONDS: found 61692 intra-atom interactions NBONDS: found 61686 intra-atom interactions NBONDS: found 61706 intra-atom interactions NBONDS: found 61782 intra-atom interactions NBONDS: found 61863 intra-atom interactions NBONDS: found 62001 intra-atom interactions --------------- step= 32750 at 16.37500 ps -------------------------------- | E(kin)+E(total)=887.338 E(kin)=607.685 temperature=301.133 | | Etotal =279.653 grad(E)=66.508 E(BOND)=215.322 E(ANGL)=350.759 | | E(DIHE)=0.000 E(IMPR)=88.165 E(VDW )=-291.035 E(ELEC)=-137.221 | | E(CDIH)=0.136 E(NOE )=37.201 E(PLAN)=16.326 | ------------------------------------------------------------------------------- NBONDS: found 62019 intra-atom interactions NBONDS: found 62089 intra-atom interactions NBONDS: found 62078 intra-atom interactions NBONDS: found 62105 intra-atom interactions NBONDS: found 62193 intra-atom interactions NBONDS: found 62164 intra-atom interactions NBONDS: found 62210 intra-atom interactions --------------- step= 33000 at 16.50000 ps -------------------------------- | E(kin)+E(total)=876.498 E(kin)=599.986 temperature=297.318 | | Etotal =276.512 grad(E)=69.060 E(BOND)=207.080 E(ANGL)=356.737 | | E(DIHE)=0.000 E(IMPR)=88.249 E(VDW )=-287.763 E(ELEC)=-136.048 | | E(CDIH)=0.408 E(NOE )=34.541 E(PLAN)=13.308 | ------------------------------------------------------------------------------- NBONDS: found 62206 intra-atom interactions NBONDS: found 62187 intra-atom interactions NBONDS: found 62167 intra-atom interactions NBONDS: found 62159 intra-atom interactions NBONDS: found 62161 intra-atom interactions NBONDS: found 62140 intra-atom interactions NBONDS: found 62130 intra-atom interactions NBONDS: found 62097 intra-atom interactions NBONDS: found 62110 intra-atom interactions --------------- step= 33250 at 16.62500 ps -------------------------------- | E(kin)+E(total)=879.423 E(kin)=629.010 temperature=311.701 | | Etotal =250.412 grad(E)=68.626 E(BOND)=219.233 E(ANGL)=332.292 | | E(DIHE)=0.000 E(IMPR)=76.705 E(VDW )=-287.727 E(ELEC)=-140.601 | | E(CDIH)=1.031 E(NOE )=35.621 E(PLAN)=13.860 | ------------------------------------------------------------------------------- NBONDS: found 62139 intra-atom interactions NBONDS: found 62208 intra-atom interactions NBONDS: found 62279 intra-atom interactions NBONDS: found 62334 intra-atom interactions NBONDS: found 62405 intra-atom interactions NBONDS: found 62447 intra-atom interactions --------------- step= 33500 at 16.75000 ps -------------------------------- | E(kin)+E(total)=882.510 E(kin)=612.067 temperature=303.305 | | Etotal =270.443 grad(E)=65.713 E(BOND)=206.119 E(ANGL)=345.440 | | E(DIHE)=0.000 E(IMPR)=90.536 E(VDW )=-285.785 E(ELEC)=-138.917 | | E(CDIH)=1.431 E(NOE )=34.103 E(PLAN)=17.517 | ------------------------------------------------------------------------------- NBONDS: found 62431 intra-atom interactions NBONDS: found 62398 intra-atom interactions NBONDS: found 62333 intra-atom interactions NBONDS: found 62261 intra-atom interactions NBONDS: found 62296 intra-atom interactions NBONDS: found 62258 intra-atom interactions NBONDS: found 62115 intra-atom interactions --------------- step= 33750 at 16.87500 ps -------------------------------- | E(kin)+E(total)=893.287 E(kin)=619.735 temperature=307.105 | | Etotal =273.552 grad(E)=67.555 E(BOND)=190.862 E(ANGL)=368.454 | | E(DIHE)=0.000 E(IMPR)=92.183 E(VDW )=-287.061 E(ELEC)=-143.132 | | E(CDIH)=0.789 E(NOE )=36.572 E(PLAN)=14.886 | ------------------------------------------------------------------------------- NBONDS: found 62169 intra-atom interactions NBONDS: found 62158 intra-atom interactions NBONDS: found 62328 intra-atom interactions NBONDS: found 62434 intra-atom interactions NBONDS: found 62423 intra-atom interactions NBONDS: found 62404 intra-atom interactions --------------- step= 34000 at 17.00000 ps -------------------------------- | E(kin)+E(total)=858.294 E(kin)=617.831 temperature=306.161 | | Etotal =240.464 grad(E)=66.083 E(BOND)=205.468 E(ANGL)=323.257 | | E(DIHE)=0.000 E(IMPR)=90.913 E(VDW )=-287.023 E(ELEC)=-144.007 | | E(CDIH)=0.869 E(NOE )=38.087 E(PLAN)=12.901 | ------------------------------------------------------------------------------- NBONDS: found 62359 intra-atom interactions NBONDS: found 62310 intra-atom interactions NBONDS: found 62276 intra-atom interactions NBONDS: found 62274 intra-atom interactions NBONDS: found 62300 intra-atom interactions NBONDS: found 62267 intra-atom interactions NBONDS: found 62300 intra-atom interactions NBONDS: found 62264 intra-atom interactions --------------- step= 34250 at 17.12500 ps -------------------------------- | E(kin)+E(total)=884.361 E(kin)=610.514 temperature=302.535 | | Etotal =273.847 grad(E)=67.553 E(BOND)=200.867 E(ANGL)=354.166 | | E(DIHE)=0.000 E(IMPR)=94.315 E(VDW )=-278.585 E(ELEC)=-143.146 | | E(CDIH)=1.224 E(NOE )=30.342 E(PLAN)=14.663 | ------------------------------------------------------------------------------- NBONDS: found 62273 intra-atom interactions NBONDS: found 62263 intra-atom interactions NBONDS: found 62212 intra-atom interactions NBONDS: found 62219 intra-atom interactions NBONDS: found 62130 intra-atom interactions NBONDS: found 62101 intra-atom interactions NBONDS: found 62048 intra-atom interactions NBONDS: found 62010 intra-atom interactions --------------- step= 34500 at 17.25000 ps -------------------------------- | E(kin)+E(total)=876.341 E(kin)=599.824 temperature=297.238 | | Etotal =276.517 grad(E)=69.348 E(BOND)=220.936 E(ANGL)=349.943 | | E(DIHE)=0.000 E(IMPR)=87.486 E(VDW )=-285.505 E(ELEC)=-153.761 | | E(CDIH)=2.147 E(NOE )=43.384 E(PLAN)=11.888 | ------------------------------------------------------------------------------- NBONDS: found 61989 intra-atom interactions NBONDS: found 62028 intra-atom interactions NBONDS: found 61998 intra-atom interactions NBONDS: found 61933 intra-atom interactions NBONDS: found 61941 intra-atom interactions NBONDS: found 61845 intra-atom interactions NBONDS: found 61759 intra-atom interactions NBONDS: found 61653 intra-atom interactions --------------- step= 34750 at 17.37500 ps -------------------------------- | E(kin)+E(total)=867.582 E(kin)=611.091 temperature=302.821 | | Etotal =256.492 grad(E)=67.592 E(BOND)=215.172 E(ANGL)=341.745 | | E(DIHE)=0.000 E(IMPR)=82.119 E(VDW )=-286.082 E(ELEC)=-145.741 | | E(CDIH)=0.332 E(NOE )=32.761 E(PLAN)=16.186 | ------------------------------------------------------------------------------- NBONDS: found 61642 intra-atom interactions NBONDS: found 61692 intra-atom interactions NBONDS: found 61681 intra-atom interactions NBONDS: found 61732 intra-atom interactions NBONDS: found 61715 intra-atom interactions NBONDS: found 61709 intra-atom interactions NBONDS: found 61720 intra-atom interactions NBONDS: found 61660 intra-atom interactions --------------- step= 35000 at 17.50000 ps -------------------------------- | E(kin)+E(total)=875.621 E(kin)=600.243 temperature=297.446 | | Etotal =275.378 grad(E)=69.361 E(BOND)=222.828 E(ANGL)=345.719 | | E(DIHE)=0.000 E(IMPR)=90.628 E(VDW )=-283.472 E(ELEC)=-155.849 | | E(CDIH)=1.020 E(NOE )=35.862 E(PLAN)=18.643 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=881.179 E(kin)=605.560 temperature=300.081 | | Etotal =275.619 grad(E)=67.983 E(BOND)=214.256 E(ANGL)=349.561 | | E(DIHE)=0.000 E(IMPR)=88.622 E(VDW )=-285.600 E(ELEC)=-145.288 | | E(CDIH)=1.147 E(NOE )=37.601 E(PLAN)=15.320 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.187 E(kin)=12.460 temperature=6.174 | | Etotal =14.389 grad(E)=1.388 E(BOND)=9.583 E(ANGL)=11.167 | | E(DIHE)=0.000 E(IMPR)=6.017 E(VDW )=4.256 E(ELEC)=4.485 | | E(CDIH)=1.085 E(NOE )=4.653 E(PLAN)=1.752 | ------------------------------------------------------------------------------- --------------- averages for last 35000 steps ----------------------------- | E(kin)+E(total)=877.723 E(kin)=605.324 temperature=299.964 | | Etotal =272.399 grad(E)=65.395 E(BOND)=207.619 E(ANGL)=343.330 | | E(DIHE)=0.000 E(IMPR)=86.014 E(VDW )=-285.356 E(ELEC)=-137.884 | | E(CDIH)=1.573 E(NOE )=41.341 E(PLAN)=15.762 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 35000 steps ----------------------- | E(kin)+E(total)=15.812 E(kin)=13.266 temperature=6.574 | | Etotal =18.015 grad(E)=1.800 E(BOND)=11.759 E(ANGL)=12.934 | | E(DIHE)=0.000 E(IMPR)=6.564 E(VDW )=5.921 E(ELEC)=8.065 | | E(CDIH)=1.243 E(NOE )=6.514 E(PLAN)=2.169 | ------------------------------------------------------------------------------- NBONDS: found 61622 intra-atom interactions NBONDS: found 61617 intra-atom interactions NBONDS: found 61601 intra-atom interactions NBONDS: found 61592 intra-atom interactions NBONDS: found 61619 intra-atom interactions NBONDS: found 61717 intra-atom interactions --------------- step= 35250 at 17.62500 ps -------------------------------- | E(kin)+E(total)=874.966 E(kin)=603.121 temperature=298.872 | | Etotal =271.845 grad(E)=69.889 E(BOND)=235.531 E(ANGL)=327.752 | | E(DIHE)=0.000 E(IMPR)=88.376 E(VDW )=-283.399 E(ELEC)=-147.773 | | E(CDIH)=1.709 E(NOE )=33.408 E(PLAN)=16.242 | ------------------------------------------------------------------------------- NBONDS: found 61844 intra-atom interactions NBONDS: found 61880 intra-atom interactions NBONDS: found 61988 intra-atom interactions NBONDS: found 61998 intra-atom interactions NBONDS: found 62027 intra-atom interactions NBONDS: found 62061 intra-atom interactions NBONDS: found 62036 intra-atom interactions --------------- step= 35500 at 17.75000 ps -------------------------------- | E(kin)+E(total)=882.987 E(kin)=588.002 temperature=291.380 | | Etotal =294.985 grad(E)=69.969 E(BOND)=207.485 E(ANGL)=363.344 | | E(DIHE)=0.000 E(IMPR)=103.384 E(VDW )=-289.238 E(ELEC)=-140.159 | | E(CDIH)=1.062 E(NOE )=33.220 E(PLAN)=15.886 | ------------------------------------------------------------------------------- NBONDS: found 62086 intra-atom interactions NBONDS: found 62072 intra-atom interactions NBONDS: found 62074 intra-atom interactions NBONDS: found 62048 intra-atom interactions NBONDS: found 62017 intra-atom interactions --------------- step= 35750 at 17.87500 ps -------------------------------- | E(kin)+E(total)=891.552 E(kin)=612.492 temperature=303.515 | | Etotal =279.061 grad(E)=66.027 E(BOND)=209.628 E(ANGL)=347.674 | | E(DIHE)=0.000 E(IMPR)=91.153 E(VDW )=-283.541 E(ELEC)=-143.374 | | E(CDIH)=1.258 E(NOE )=38.385 E(PLAN)=17.877 | ------------------------------------------------------------------------------- NBONDS: found 62060 intra-atom interactions NBONDS: found 62033 intra-atom interactions NBONDS: found 62125 intra-atom interactions NBONDS: found 62144 intra-atom interactions NBONDS: found 62233 intra-atom interactions --------------- step= 36000 at 18.00000 ps -------------------------------- | E(kin)+E(total)=871.255 E(kin)=600.510 temperature=297.578 | | Etotal =270.745 grad(E)=67.537 E(BOND)=221.148 E(ANGL)=349.993 | | E(DIHE)=0.000 E(IMPR)=93.384 E(VDW )=-288.595 E(ELEC)=-154.983 | | E(CDIH)=0.733 E(NOE )=32.220 E(PLAN)=16.845 | ------------------------------------------------------------------------------- NBONDS: found 62343 intra-atom interactions NBONDS: found 62321 intra-atom interactions NBONDS: found 62301 intra-atom interactions NBONDS: found 62286 intra-atom interactions NBONDS: found 62303 intra-atom interactions NBONDS: found 62300 intra-atom interactions NBONDS: found 62240 intra-atom interactions NBONDS: found 62199 intra-atom interactions --------------- step= 36250 at 18.12500 ps -------------------------------- | E(kin)+E(total)=870.781 E(kin)=594.397 temperature=294.549 | | Etotal =276.384 grad(E)=71.226 E(BOND)=207.852 E(ANGL)=351.089 | | E(DIHE)=0.000 E(IMPR)=95.233 E(VDW )=-285.602 E(ELEC)=-149.389 | | E(CDIH)=0.114 E(NOE )=40.927 E(PLAN)=16.161 | ------------------------------------------------------------------------------- NBONDS: found 62196 intra-atom interactions NBONDS: found 62149 intra-atom interactions NBONDS: found 62192 intra-atom interactions NBONDS: found 62219 intra-atom interactions NBONDS: found 62276 intra-atom interactions NBONDS: found 62257 intra-atom interactions NBONDS: found 62374 intra-atom interactions NBONDS: found 62406 intra-atom interactions NBONDS: found 62426 intra-atom interactions NBONDS: found 62378 intra-atom interactions --------------- step= 36500 at 18.25000 ps -------------------------------- | E(kin)+E(total)=872.645 E(kin)=617.733 temperature=306.113 | | Etotal =254.911 grad(E)=65.898 E(BOND)=226.874 E(ANGL)=341.295 | | E(DIHE)=0.000 E(IMPR)=77.921 E(VDW )=-288.757 E(ELEC)=-155.905 | | E(CDIH)=1.562 E(NOE )=39.339 E(PLAN)=12.582 | ------------------------------------------------------------------------------- NBONDS: found 62364 intra-atom interactions NBONDS: found 62352 intra-atom interactions NBONDS: found 62361 intra-atom interactions NBONDS: found 62340 intra-atom interactions NBONDS: found 62302 intra-atom interactions NBONDS: found 62280 intra-atom interactions NBONDS: found 62277 intra-atom interactions NBONDS: found 62328 intra-atom interactions NBONDS: found 62311 intra-atom interactions NBONDS: found 62343 intra-atom interactions --------------- step= 36750 at 18.37500 ps -------------------------------- | E(kin)+E(total)=874.497 E(kin)=587.063 temperature=290.914 | | Etotal =287.434 grad(E)=70.083 E(BOND)=222.784 E(ANGL)=347.581 | | E(DIHE)=0.000 E(IMPR)=95.408 E(VDW )=-281.995 E(ELEC)=-149.144 | | E(CDIH)=0.932 E(NOE )=38.337 E(PLAN)=13.531 | ------------------------------------------------------------------------------- NBONDS: found 62300 intra-atom interactions NBONDS: found 62261 intra-atom interactions NBONDS: found 62272 intra-atom interactions NBONDS: found 62236 intra-atom interactions NBONDS: found 62292 intra-atom interactions NBONDS: found 62309 intra-atom interactions NBONDS: found 62329 intra-atom interactions --------------- step= 37000 at 18.50000 ps -------------------------------- | E(kin)+E(total)=871.339 E(kin)=590.344 temperature=292.540 | | Etotal =280.995 grad(E)=68.265 E(BOND)=218.941 E(ANGL)=357.614 | | E(DIHE)=0.000 E(IMPR)=94.181 E(VDW )=-296.082 E(ELEC)=-150.724 | | E(CDIH)=0.971 E(NOE )=44.886 E(PLAN)=11.208 | ------------------------------------------------------------------------------- NBONDS: found 62345 intra-atom interactions NBONDS: found 62381 intra-atom interactions NBONDS: found 62389 intra-atom interactions NBONDS: found 62384 intra-atom interactions NBONDS: found 62330 intra-atom interactions NBONDS: found 62330 intra-atom interactions NBONDS: found 62332 intra-atom interactions NBONDS: found 62324 intra-atom interactions --------------- step= 37250 at 18.62500 ps -------------------------------- | E(kin)+E(total)=878.816 E(kin)=605.238 temperature=299.921 | | Etotal =273.579 grad(E)=66.147 E(BOND)=213.557 E(ANGL)=358.023 | | E(DIHE)=0.000 E(IMPR)=80.942 E(VDW )=-288.620 E(ELEC)=-145.003 | | E(CDIH)=0.732 E(NOE )=35.467 E(PLAN)=18.481 | ------------------------------------------------------------------------------- NBONDS: found 62306 intra-atom interactions NBONDS: found 62358 intra-atom interactions NBONDS: found 62386 intra-atom interactions NBONDS: found 62450 intra-atom interactions NBONDS: found 62564 intra-atom interactions NBONDS: found 62584 intra-atom interactions NBONDS: found 62644 intra-atom interactions NBONDS: found 62705 intra-atom interactions NBONDS: found 62809 intra-atom interactions NBONDS: found 62871 intra-atom interactions --------------- step= 37500 at 18.75000 ps -------------------------------- | E(kin)+E(total)=875.462 E(kin)=594.043 temperature=294.373 | | Etotal =281.419 grad(E)=68.774 E(BOND)=235.279 E(ANGL)=339.257 | | E(DIHE)=0.000 E(IMPR)=90.580 E(VDW )=-289.003 E(ELEC)=-151.930 | | E(CDIH)=0.725 E(NOE )=42.701 E(PLAN)=13.811 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=877.175 E(kin)=605.483 temperature=300.042 | | Etotal =271.692 grad(E)=68.129 E(BOND)=217.170 E(ANGL)=347.804 | | E(DIHE)=0.000 E(IMPR)=88.403 E(VDW )=-288.017 E(ELEC)=-147.939 | | E(CDIH)=1.323 E(NOE )=37.480 E(PLAN)=15.466 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=7.559 E(kin)=12.546 temperature=6.217 | | Etotal =14.205 grad(E)=1.402 E(BOND)=9.441 E(ANGL)=10.770 | | E(DIHE)=0.000 E(IMPR)=6.383 E(VDW )=3.659 E(ELEC)=4.011 | | E(CDIH)=0.967 E(NOE )=5.310 E(PLAN)=1.850 | ------------------------------------------------------------------------------- --------------- averages for last 37500 steps ----------------------------- | E(kin)+E(total)=877.686 E(kin)=605.335 temperature=299.969 | | Etotal =272.352 grad(E)=65.577 E(BOND)=208.256 E(ANGL)=343.628 | | E(DIHE)=0.000 E(IMPR)=86.173 E(VDW )=-285.533 E(ELEC)=-138.554 | | E(CDIH)=1.556 E(NOE )=41.083 E(PLAN)=15.743 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 37500 steps ----------------------- | E(kin)+E(total)=15.401 E(kin)=13.220 temperature=6.551 | | Etotal =17.788 grad(E)=1.903 E(BOND)=11.861 E(ANGL)=12.850 | | E(DIHE)=0.000 E(IMPR)=6.579 E(VDW )=5.836 E(ELEC)=8.251 | | E(CDIH)=1.228 E(NOE )=6.513 E(PLAN)=2.151 | ------------------------------------------------------------------------------- NBONDS: found 62913 intra-atom interactions NBONDS: found 62926 intra-atom interactions NBONDS: found 62891 intra-atom interactions NBONDS: found 62920 intra-atom interactions NBONDS: found 62850 intra-atom interactions NBONDS: found 62776 intra-atom interactions NBONDS: found 62621 intra-atom interactions --------------- step= 37750 at 18.87500 ps -------------------------------- | E(kin)+E(total)=889.739 E(kin)=628.108 temperature=311.254 | | Etotal =261.631 grad(E)=66.703 E(BOND)=226.127 E(ANGL)=333.684 | | E(DIHE)=0.000 E(IMPR)=77.438 E(VDW )=-283.526 E(ELEC)=-141.170 | | E(CDIH)=0.507 E(NOE )=36.005 E(PLAN)=12.565 | ------------------------------------------------------------------------------- NBONDS: found 62510 intra-atom interactions NBONDS: found 62531 intra-atom interactions NBONDS: found 62484 intra-atom interactions NBONDS: found 62518 intra-atom interactions NBONDS: found 62545 intra-atom interactions NBONDS: found 62506 intra-atom interactions NBONDS: found 62527 intra-atom interactions NBONDS: found 62532 intra-atom interactions NBONDS: found 62485 intra-atom interactions --------------- step= 38000 at 19.00000 ps -------------------------------- | E(kin)+E(total)=891.144 E(kin)=622.297 temperature=308.374 | | Etotal =268.848 grad(E)=65.726 E(BOND)=225.163 E(ANGL)=339.230 | | E(DIHE)=0.000 E(IMPR)=87.428 E(VDW )=-287.675 E(ELEC)=-146.658 | | E(CDIH)=0.488 E(NOE )=33.331 E(PLAN)=17.542 | ------------------------------------------------------------------------------- NBONDS: found 62460 intra-atom interactions NBONDS: found 62417 intra-atom interactions NBONDS: found 62356 intra-atom interactions NBONDS: found 62317 intra-atom interactions NBONDS: found 62276 intra-atom interactions NBONDS: found 62188 intra-atom interactions NBONDS: found 62124 intra-atom interactions --------------- step= 38250 at 19.12500 ps -------------------------------- | E(kin)+E(total)=874.024 E(kin)=597.160 temperature=295.918 | | Etotal =276.864 grad(E)=67.614 E(BOND)=221.145 E(ANGL)=356.403 | | E(DIHE)=0.000 E(IMPR)=90.842 E(VDW )=-286.391 E(ELEC)=-155.593 | | E(CDIH)=0.560 E(NOE )=35.427 E(PLAN)=14.471 | ------------------------------------------------------------------------------- NBONDS: found 62098 intra-atom interactions NBONDS: found 62058 intra-atom interactions NBONDS: found 62085 intra-atom interactions NBONDS: found 62108 intra-atom interactions NBONDS: found 62076 intra-atom interactions NBONDS: found 62079 intra-atom interactions NBONDS: found 62062 intra-atom interactions --------------- step= 38500 at 19.25000 ps -------------------------------- | E(kin)+E(total)=877.283 E(kin)=622.170 temperature=308.311 | | Etotal =255.113 grad(E)=66.201 E(BOND)=217.380 E(ANGL)=338.538 | | E(DIHE)=0.000 E(IMPR)=80.336 E(VDW )=-285.533 E(ELEC)=-143.725 | | E(CDIH)=0.013 E(NOE )=29.798 E(PLAN)=18.305 | ------------------------------------------------------------------------------- NBONDS: found 62008 intra-atom interactions NBONDS: found 61969 intra-atom interactions NBONDS: found 61917 intra-atom interactions NBONDS: found 61915 intra-atom interactions NBONDS: found 61954 intra-atom interactions NBONDS: found 61965 intra-atom interactions NBONDS: found 61900 intra-atom interactions --------------- step= 38750 at 19.37500 ps -------------------------------- | E(kin)+E(total)=878.346 E(kin)=595.473 temperature=295.082 | | Etotal =282.873 grad(E)=67.451 E(BOND)=224.130 E(ANGL)=351.491 | | E(DIHE)=0.000 E(IMPR)=91.216 E(VDW )=-287.400 E(ELEC)=-147.956 | | E(CDIH)=4.148 E(NOE )=29.594 E(PLAN)=17.650 | ------------------------------------------------------------------------------- NBONDS: found 61913 intra-atom interactions NBONDS: found 61889 intra-atom interactions NBONDS: found 61830 intra-atom interactions NBONDS: found 61818 intra-atom interactions NBONDS: found 61699 intra-atom interactions NBONDS: found 61580 intra-atom interactions --------------- step= 39000 at 19.50000 ps -------------------------------- | E(kin)+E(total)=882.074 E(kin)=584.774 temperature=289.780 | | Etotal =297.300 grad(E)=67.821 E(BOND)=220.046 E(ANGL)=381.709 | | E(DIHE)=0.000 E(IMPR)=79.859 E(VDW )=-293.164 E(ELEC)=-145.708 | | E(CDIH)=0.487 E(NOE )=37.634 E(PLAN)=16.437 | ------------------------------------------------------------------------------- NBONDS: found 61503 intra-atom interactions NBONDS: found 61487 intra-atom interactions NBONDS: found 61507 intra-atom interactions NBONDS: found 61555 intra-atom interactions NBONDS: found 61542 intra-atom interactions NBONDS: found 61620 intra-atom interactions NBONDS: found 61678 intra-atom interactions --------------- step= 39250 at 19.62500 ps -------------------------------- | E(kin)+E(total)=890.367 E(kin)=616.432 temperature=305.468 | | Etotal =273.935 grad(E)=67.118 E(BOND)=222.399 E(ANGL)=347.132 | | E(DIHE)=0.000 E(IMPR)=93.569 E(VDW )=-289.277 E(ELEC)=-150.564 | | E(CDIH)=0.642 E(NOE )=33.752 E(PLAN)=16.281 | ------------------------------------------------------------------------------- NBONDS: found 61721 intra-atom interactions NBONDS: found 61688 intra-atom interactions NBONDS: found 61632 intra-atom interactions NBONDS: found 61606 intra-atom interactions NBONDS: found 61514 intra-atom interactions NBONDS: found 61491 intra-atom interactions NBONDS: found 61543 intra-atom interactions --------------- step= 39500 at 19.75000 ps -------------------------------- | E(kin)+E(total)=878.020 E(kin)=601.332 temperature=297.985 | | Etotal =276.687 grad(E)=68.810 E(BOND)=198.898 E(ANGL)=371.621 | | E(DIHE)=0.000 E(IMPR)=76.928 E(VDW )=-284.252 E(ELEC)=-144.395 | | E(CDIH)=2.197 E(NOE )=38.972 E(PLAN)=16.720 | ------------------------------------------------------------------------------- NBONDS: found 61508 intra-atom interactions NBONDS: found 61503 intra-atom interactions NBONDS: found 61506 intra-atom interactions NBONDS: found 61496 intra-atom interactions NBONDS: found 61512 intra-atom interactions NBONDS: found 61603 intra-atom interactions --------------- step= 39750 at 19.87500 ps -------------------------------- | E(kin)+E(total)=877.164 E(kin)=613.687 temperature=304.108 | | Etotal =263.477 grad(E)=68.444 E(BOND)=200.883 E(ANGL)=359.936 | | E(DIHE)=0.000 E(IMPR)=93.328 E(VDW )=-286.624 E(ELEC)=-153.778 | | E(CDIH)=0.665 E(NOE )=34.083 E(PLAN)=14.985 | ------------------------------------------------------------------------------- NBONDS: found 61631 intra-atom interactions NBONDS: found 61707 intra-atom interactions NBONDS: found 61766 intra-atom interactions NBONDS: found 61767 intra-atom interactions NBONDS: found 61730 intra-atom interactions NBONDS: found 61707 intra-atom interactions --------------- step= 40000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=896.555 E(kin)=624.247 temperature=309.341 | | Etotal =272.308 grad(E)=68.005 E(BOND)=216.464 E(ANGL)=349.083 | | E(DIHE)=0.000 E(IMPR)=89.280 E(VDW )=-280.880 E(ELEC)=-147.308 | | E(CDIH)=0.069 E(NOE )=26.708 E(PLAN)=18.892 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=879.386 E(kin)=605.398 temperature=300.000 | | Etotal =273.988 grad(E)=68.219 E(BOND)=217.921 E(ANGL)=350.442 | | E(DIHE)=0.000 E(IMPR)=87.596 E(VDW )=-288.110 E(ELEC)=-148.348 | | E(CDIH)=1.386 E(NOE )=37.468 E(PLAN)=15.634 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=6.703 E(kin)=12.088 temperature=5.990 | | Etotal =13.404 grad(E)=1.404 E(BOND)=9.811 E(ANGL)=11.067 | | E(DIHE)=0.000 E(IMPR)=6.242 E(VDW )=3.942 E(ELEC)=3.063 | | E(CDIH)=1.068 E(NOE )=4.977 E(PLAN)=1.566 | ------------------------------------------------------------------------------- --------------- averages for last 40000 steps ----------------------------- | E(kin)+E(total)=877.793 E(kin)=605.339 temperature=299.971 | | Etotal =272.454 grad(E)=65.742 E(BOND)=208.860 E(ANGL)=344.054 | | E(DIHE)=0.000 E(IMPR)=86.262 E(VDW )=-285.694 E(ELEC)=-139.167 | | E(CDIH)=1.545 E(NOE )=40.857 E(PLAN)=15.736 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 40000 steps ----------------------- | E(kin)+E(total)=15.012 E(kin)=13.152 temperature=6.517 | | Etotal =17.550 grad(E)=1.982 E(BOND)=11.974 E(ANGL)=12.852 | | E(DIHE)=0.000 E(IMPR)=6.567 E(VDW )=5.769 E(ELEC)=8.368 | | E(CDIH)=1.219 E(NOE )=6.487 E(PLAN)=2.119 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.03618 0.01195 0.00637 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR>close refine.tra end %X-PLOR>-ERR: File refine.tra was not open. X-PLOR> X-PLOR>! Compute dynamics average over second half of trajectory. X-PLOR> X-PLOR>evaluate ($steps2=$steps/2) EVALUATE: symbol $STEPS2 set to 20000.0 (real) X-PLOR>dynamics analysis average AVECOR> input=refine.tra ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/refine.tra opened. AVECOR> begin=$steps2 AVECOR> skip=200 AVECOR> stop=$steps AVECOR>end REMARKS FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/refine.tra" REMARKS DATE:17-Aug-96 14:15:29 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 62268 intra-atom interactions NBONDS: found 62268 intra-atom interactions NBONDS: found 62266 intra-atom interactions NBONDS: found 62260 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-270.724 grad(E)=11.054 E(BOND)=21.284 E(ANGL)=117.504 | | E(DIHE)=0.000 E(IMPR)=12.007 E(VDW )=-297.342 E(ELEC)=-145.571 | | E(CDIH)=0.001 E(NOE )=7.321 E(PLAN)=14.073 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-321.793 grad(E)=3.519 E(BOND)=6.416 E(ANGL)=87.334 | | E(DIHE)=0.000 E(IMPR)=11.585 E(VDW )=-300.810 E(ELEC)=-148.037 | | E(CDIH)=0.053 E(NOE )=8.498 E(PLAN)=13.168 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0001 ----------------------- | Etotal =-330.065 grad(E)=1.771 E(BOND)=5.542 E(ANGL)=82.395 | | E(DIHE)=0.000 E(IMPR)=11.061 E(VDW )=-300.590 E(ELEC)=-149.970 | | E(CDIH)=0.066 E(NOE )=9.168 E(PLAN)=12.263 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-332.563 grad(E)=1.764 E(BOND)=5.646 E(ANGL)=81.523 | | E(DIHE)=0.000 E(IMPR)=10.831 E(VDW )=-299.811 E(ELEC)=-152.130 | | E(CDIH)=0.083 E(NOE )=9.620 E(PLAN)=11.676 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =-334.758 grad(E)=1.261 E(BOND)=5.607 E(ANGL)=80.699 | | E(DIHE)=0.000 E(IMPR)=10.846 E(VDW )=-298.757 E(ELEC)=-154.518 | | E(CDIH)=0.110 E(NOE )=10.213 E(PLAN)=11.042 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-336.173 grad(E)=1.158 E(BOND)=5.473 E(ANGL)=80.979 | | E(DIHE)=0.000 E(IMPR)=10.811 E(VDW )=-298.489 E(ELEC)=-156.409 | | E(CDIH)=0.121 E(NOE )=10.496 E(PLAN)=10.845 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0001 ----------------------- | Etotal =-337.601 grad(E)=1.142 E(BOND)=5.514 E(ANGL)=81.111 | | E(DIHE)=0.000 E(IMPR)=11.004 E(VDW )=-298.112 E(ELEC)=-158.414 | | E(CDIH)=0.130 E(NOE )=10.210 E(PLAN)=10.956 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-338.664 grad(E)=1.032 E(BOND)=5.343 E(ANGL)=80.531 | | E(DIHE)=0.000 E(IMPR)=11.273 E(VDW )=-297.780 E(ELEC)=-159.751 | | E(CDIH)=0.129 E(NOE )=10.432 E(PLAN)=11.158 | ------------------------------------------------------------------------------- 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 $RMS_BOND set to 0.185520E-02 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 0.000000E+00 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.640 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 0.640319 (real) X-PLOR>evaluate ($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 $V_DIHE set to 0.000000E+00 (real) X-PLOR>print threshold=5 impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.327 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 0.326780 (real) X-PLOR>evaluate ($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 $RMS_NOE set to 0.106025E-01 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 0 RMS deviation= 0.051 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.511315E-01 (real) X-PLOR>evaluate ($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 5.34347, angle 80.531, dihedral 0, improper 11.2726, NOE 10.4319, c-dihedral 0.129335, planar 11.1576, VdW -297.78, elec -159.751, total -338.664 RMSD: bond 1.8552E-03, angle 0.640319, dihedral 0, improper 0.32678, NOE 1.060251E-02, c-dihedral 5.113147E-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= 135126 current use= 0 X-PLOR: total CPU time= 2804.7585 s X-PLOR: entry time at 14:14:59 17-Aug-96 X-PLOR: exit time at 15:01:53 17-Aug-96