X-PLOR: V3.840 user: on: Alpha/OSF at: 17-Aug-96 06:22:17 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=55978.6739501953 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 19:16:05 created by user: COOR>ATOM 1 P GUA A 1 -7.874 8.823 3.954 1.00 0.00 A COOR>ATOM 2 O1P GUA A 1 -6.716 8.217 4.658 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 60177 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-249.612 grad(E)=2.770 E(BOND)=6.265 E(ANGL)=77.550 | | E(DIHE)=0.000 E(IMPR)=11.969 E(VDW )=-280.026 E(ELEC)=-89.757 | | E(CDIH)=0.432 E(NOE )=16.052 E(PLAN)=7.903 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-258.151 grad(E)=1.615 E(BOND)=6.133 E(ANGL)=77.976 | | E(DIHE)=0.000 E(IMPR)=10.518 E(VDW )=-284.605 E(ELEC)=-92.414 | | E(CDIH)=0.383 E(NOE )=14.405 E(PLAN)=9.453 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =-264.141 grad(E)=2.873 E(BOND)=5.130 E(ANGL)=75.689 | | E(DIHE)=0.000 E(IMPR)=11.388 E(VDW )=-284.881 E(ELEC)=-95.327 | | E(CDIH)=0.407 E(NOE )=13.722 E(PLAN)=9.731 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-269.977 grad(E)=2.893 E(BOND)=5.357 E(ANGL)=75.332 | | E(DIHE)=0.000 E(IMPR)=12.021 E(VDW )=-287.418 E(ELEC)=-100.890 | | E(CDIH)=0.417 E(NOE )=15.235 E(PLAN)=9.968 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =-273.972 grad(E)=1.771 E(BOND)=5.446 E(ANGL)=74.915 | | E(DIHE)=0.000 E(IMPR)=12.402 E(VDW )=-287.761 E(ELEC)=-104.720 | | E(CDIH)=0.372 E(NOE )=15.524 E(PLAN)=9.850 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-276.788 grad(E)=1.108 E(BOND)=5.683 E(ANGL)=74.641 | | E(DIHE)=0.000 E(IMPR)=11.894 E(VDW )=-287.708 E(ELEC)=-108.278 | | E(CDIH)=0.388 E(NOE )=16.694 E(PLAN)=9.898 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =-278.689 grad(E)=1.305 E(BOND)=5.445 E(ANGL)=74.755 | | E(DIHE)=0.000 E(IMPR)=11.787 E(VDW )=-287.179 E(ELEC)=-110.417 | | E(CDIH)=0.436 E(NOE )=16.717 E(PLAN)=9.767 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-280.211 grad(E)=1.022 E(BOND)=5.423 E(ANGL)=74.906 | | E(DIHE)=0.000 E(IMPR)=11.775 E(VDW )=-287.599 E(ELEC)=-111.732 | | E(CDIH)=0.450 E(NOE )=16.746 E(PLAN)=9.820 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR>! Constant temperature SA X-PLOR> X-PLOR>vector do (fbeta=100) (all) ! Coupling to heat bath. SELRPN: 677 atoms have been selected out of 677 X-PLOR>dynamics verlet DYNAmics> iasvel=maxwell DYNAmics> firsttemperature=$t DYNAmics> tbath=$t DYNAmics> tcoup=true DYNAmics> nstep=$steps DYNAmics> timestep=$timestep DYNAmics> nprint=250 DYNAmics> iprfrq=2500 DYNAmics> trajectory=refine.tra DYNAmics> nsavc=200 ! Save trajectory to file. DYNAmics>end ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/refine.tra opened. DYNAMC: number of degrees of freedom= 2031 ASSVEL: velocities assigned at 300.0000 K, SEED= 0.171719516E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.06403 -0.00481 0.02945 velocity [A/ps] : 0.02340 0.00990 -0.00562 ang. mom. [amu A/ps] : -3305.09254 -7886.20019 -16490.24081 kin. ener. [Kcal/mol] : 0.00546 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.06403 -0.00481 0.02945 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)=334.578 E(kin)=614.789 temperature=304.654 | | Etotal =-280.211 grad(E)=1.022 E(BOND)=5.423 E(ANGL)=74.906 | | E(DIHE)=0.000 E(IMPR)=11.775 E(VDW )=-287.599 E(ELEC)=-111.732 | | E(CDIH)=0.450 E(NOE )=16.746 E(PLAN)=9.820 | ------------------------------------------------------------------------------- NBONDS: found 60527 intra-atom interactions NBONDS: found 60509 intra-atom interactions NBONDS: found 60485 intra-atom interactions NBONDS: found 60489 intra-atom interactions NBONDS: found 60467 intra-atom interactions NBONDS: found 60398 intra-atom interactions NBONDS: found 60386 intra-atom interactions NBONDS: found 60326 intra-atom interactions NBONDS: found 60283 intra-atom interactions WRITEC: CORD sets starting from step 200 are written every 200 steps WRITEC: where 677 atoms are "free" NBONDS: found 60212 intra-atom interactions NBONDS: found 60202 intra-atom interactions --------------- step= 250 at 0.12500 ps -------------------------------- | E(kin)+E(total)=915.553 E(kin)=598.516 temperature=296.590 | | Etotal =317.037 grad(E)=66.382 E(BOND)=196.902 E(ANGL)=349.693 | | E(DIHE)=0.000 E(IMPR)=89.535 E(VDW )=-273.742 E(ELEC)=-112.461 | | E(CDIH)=0.918 E(NOE )=47.993 E(PLAN)=18.199 | ------------------------------------------------------------------------------- NBONDS: found 60153 intra-atom interactions %atoms "A -8 -CYT -HO2'" and "A -9 -URI -H5' " only 1.44 A apart NBONDS: found 60130 intra-atom interactions NBONDS: found 60059 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.48 A apart NBONDS: found 60061 intra-atom interactions NBONDS: found 60007 intra-atom interactions NBONDS: found 59971 intra-atom interactions NBONDS: found 59929 intra-atom interactions NBONDS: found 59902 intra-atom interactions NBONDS: found 59878 intra-atom interactions NBONDS: found 59840 intra-atom interactions NBONDS: found 59799 intra-atom interactions NBONDS: found 59786 intra-atom interactions --------------- step= 500 at 0.25000 ps -------------------------------- | E(kin)+E(total)=891.055 E(kin)=592.767 temperature=293.741 | | Etotal =298.289 grad(E)=66.439 E(BOND)=206.737 E(ANGL)=321.043 | | E(DIHE)=0.000 E(IMPR)=88.077 E(VDW )=-278.031 E(ELEC)=-119.300 | | E(CDIH)=1.080 E(NOE )=61.715 E(PLAN)=16.967 | ------------------------------------------------------------------------------- NBONDS: found 59798 intra-atom interactions NBONDS: found 59852 intra-atom interactions NBONDS: found 59882 intra-atom interactions NBONDS: found 59910 intra-atom interactions NBONDS: found 59938 intra-atom interactions NBONDS: found 59997 intra-atom interactions NBONDS: found 60049 intra-atom interactions NBONDS: found 60098 intra-atom interactions NBONDS: found 60175 intra-atom interactions NBONDS: found 60145 intra-atom interactions --------------- step= 750 at 0.37500 ps -------------------------------- | E(kin)+E(total)=877.908 E(kin)=597.353 temperature=296.014 | | Etotal =280.555 grad(E)=64.096 E(BOND)=194.887 E(ANGL)=331.144 | | E(DIHE)=0.000 E(IMPR)=85.919 E(VDW )=-273.603 E(ELEC)=-128.768 | | E(CDIH)=4.922 E(NOE )=43.445 E(PLAN)=22.609 | ------------------------------------------------------------------------------- NBONDS: found 60125 intra-atom interactions NBONDS: found 60103 intra-atom interactions NBONDS: found 59936 intra-atom interactions NBONDS: found 59781 intra-atom interactions NBONDS: found 59744 intra-atom interactions NBONDS: found 59645 intra-atom interactions NBONDS: found 59641 intra-atom interactions NBONDS: found 59674 intra-atom interactions NBONDS: found 59687 intra-atom interactions --------------- step= 1000 at 0.50000 ps -------------------------------- | E(kin)+E(total)=870.727 E(kin)=585.277 temperature=290.029 | | Etotal =285.450 grad(E)=67.726 E(BOND)=208.919 E(ANGL)=323.384 | | E(DIHE)=0.000 E(IMPR)=84.354 E(VDW )=-279.438 E(ELEC)=-122.241 | | E(CDIH)=2.249 E(NOE )=50.168 E(PLAN)=18.057 | ------------------------------------------------------------------------------- NBONDS: found 59698 intra-atom interactions NBONDS: found 59737 intra-atom interactions NBONDS: found 59713 intra-atom interactions NBONDS: found 59749 intra-atom interactions NBONDS: found 59766 intra-atom interactions NBONDS: found 59793 intra-atom interactions NBONDS: found 59872 intra-atom interactions NBONDS: found 59979 intra-atom interactions NBONDS: found 60039 intra-atom interactions NBONDS: found 60162 intra-atom interactions NBONDS: found 60293 intra-atom interactions NBONDS: found 60368 intra-atom interactions NBONDS: found 60395 intra-atom interactions --------------- step= 1250 at 0.62500 ps -------------------------------- | E(kin)+E(total)=886.987 E(kin)=595.174 temperature=294.934 | | Etotal =291.813 grad(E)=66.248 E(BOND)=200.891 E(ANGL)=332.902 | | E(DIHE)=0.000 E(IMPR)=91.146 E(VDW )=-280.501 E(ELEC)=-129.500 | | E(CDIH)=2.809 E(NOE )=53.351 E(PLAN)=20.716 | ------------------------------------------------------------------------------- NBONDS: found 60449 intra-atom interactions NBONDS: found 60464 intra-atom interactions NBONDS: found 60495 intra-atom interactions NBONDS: found 60534 intra-atom interactions NBONDS: found 60495 intra-atom interactions NBONDS: found 60548 intra-atom interactions NBONDS: found 60584 intra-atom interactions NBONDS: found 60622 intra-atom interactions NBONDS: found 60675 intra-atom interactions NBONDS: found 60724 intra-atom interactions --------------- step= 1500 at 0.75000 ps -------------------------------- | E(kin)+E(total)=877.820 E(kin)=602.312 temperature=298.471 | | Etotal =275.508 grad(E)=65.769 E(BOND)=197.204 E(ANGL)=341.200 | | E(DIHE)=0.000 E(IMPR)=80.196 E(VDW )=-282.211 E(ELEC)=-119.417 | | E(CDIH)=2.354 E(NOE )=37.738 E(PLAN)=18.444 | ------------------------------------------------------------------------------- NBONDS: found 60752 intra-atom interactions NBONDS: found 60791 intra-atom interactions NBONDS: found 60800 intra-atom interactions NBONDS: found 60860 intra-atom interactions NBONDS: found 60932 intra-atom interactions NBONDS: found 60996 intra-atom interactions NBONDS: found 61109 intra-atom interactions NBONDS: found 61204 intra-atom interactions NBONDS: found 61230 intra-atom interactions NBONDS: found 61264 intra-atom interactions NBONDS: found 61260 intra-atom interactions --------------- step= 1750 at 0.87500 ps -------------------------------- | E(kin)+E(total)=880.679 E(kin)=609.541 temperature=302.053 | | Etotal =271.138 grad(E)=63.732 E(BOND)=195.349 E(ANGL)=332.610 | | E(DIHE)=0.000 E(IMPR)=88.534 E(VDW )=-284.506 E(ELEC)=-120.689 | | E(CDIH)=1.158 E(NOE )=46.011 E(PLAN)=12.670 | ------------------------------------------------------------------------------- NBONDS: found 61304 intra-atom interactions NBONDS: found 61282 intra-atom interactions NBONDS: found 61262 intra-atom interactions NBONDS: found 61235 intra-atom interactions NBONDS: found 61152 intra-atom interactions NBONDS: found 61106 intra-atom interactions NBONDS: found 61109 intra-atom interactions NBONDS: found 61096 intra-atom interactions NBONDS: found 61086 intra-atom interactions NBONDS: found 61042 intra-atom interactions NBONDS: found 60945 intra-atom interactions --------------- step= 2000 at 1.00000 ps -------------------------------- | E(kin)+E(total)=892.650 E(kin)=603.583 temperature=299.101 | | Etotal =289.066 grad(E)=63.625 E(BOND)=204.870 E(ANGL)=343.478 | | E(DIHE)=0.000 E(IMPR)=80.304 E(VDW )=-280.981 E(ELEC)=-121.816 | | E(CDIH)=0.802 E(NOE )=45.600 E(PLAN)=16.809 | ------------------------------------------------------------------------------- NBONDS: found 60945 intra-atom interactions NBONDS: found 60932 intra-atom interactions NBONDS: found 60875 intra-atom interactions NBONDS: found 60910 intra-atom interactions NBONDS: found 60859 intra-atom interactions NBONDS: found 60919 intra-atom interactions NBONDS: found 60940 intra-atom interactions NBONDS: found 60961 intra-atom interactions NBONDS: found 61023 intra-atom interactions --------------- step= 2250 at 1.12500 ps -------------------------------- | E(kin)+E(total)=905.295 E(kin)=602.222 temperature=298.426 | | Etotal =303.073 grad(E)=67.241 E(BOND)=208.457 E(ANGL)=340.364 | | E(DIHE)=0.000 E(IMPR)=91.574 E(VDW )=-276.402 E(ELEC)=-118.644 | | E(CDIH)=1.412 E(NOE )=40.818 E(PLAN)=15.496 | ------------------------------------------------------------------------------- NBONDS: found 61070 intra-atom interactions NBONDS: found 61113 intra-atom interactions NBONDS: found 61121 intra-atom interactions NBONDS: found 61152 intra-atom interactions NBONDS: found 61205 intra-atom interactions NBONDS: found 61215 intra-atom interactions NBONDS: found 61208 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.50 A apart NBONDS: found 61236 intra-atom interactions NBONDS: found 61254 intra-atom interactions NBONDS: found 61286 intra-atom interactions NBONDS: found 61297 intra-atom interactions --------------- step= 2500 at 1.25000 ps -------------------------------- | E(kin)+E(total)=890.526 E(kin)=598.359 temperature=296.512 | | Etotal =292.167 grad(E)=65.740 E(BOND)=198.118 E(ANGL)=344.194 | | E(DIHE)=0.000 E(IMPR)=91.164 E(VDW )=-278.509 E(ELEC)=-128.853 | | E(CDIH)=1.508 E(NOE )=47.080 E(PLAN)=17.465 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=882.817 E(kin)=603.376 temperature=298.998 | | Etotal =279.441 grad(E)=64.970 E(BOND)=195.470 E(ANGL)=332.250 | | E(DIHE)=0.000 E(IMPR)=85.501 E(VDW )=-277.166 E(ELEC)=-121.325 | | E(CDIH)=2.120 E(NOE )=45.208 E(PLAN)=17.383 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=38.645 E(kin)=20.977 temperature=10.395 | | Etotal =27.377 grad(E)=1.940 E(BOND)=11.518 E(ANGL)=15.935 | | E(DIHE)=0.000 E(IMPR)=6.807 E(VDW )=5.002 E(ELEC)=5.282 | | E(CDIH)=1.723 E(NOE )=6.315 E(PLAN)=2.415 | ------------------------------------------------------------------------------- NBONDS: found 61340 intra-atom interactions NBONDS: found 61342 intra-atom interactions NBONDS: found 61437 intra-atom interactions NBONDS: found 61439 intra-atom interactions NBONDS: found 61389 intra-atom interactions NBONDS: found 61415 intra-atom interactions NBONDS: found 61456 intra-atom interactions NBONDS: found 61534 intra-atom interactions NBONDS: found 61658 intra-atom interactions --------------- step= 2750 at 1.37500 ps -------------------------------- | E(kin)+E(total)=888.320 E(kin)=616.096 temperature=305.301 | | Etotal =272.224 grad(E)=64.739 E(BOND)=208.319 E(ANGL)=324.920 | | E(DIHE)=0.000 E(IMPR)=87.427 E(VDW )=-277.018 E(ELEC)=-128.440 | | E(CDIH)=0.168 E(NOE )=42.484 E(PLAN)=14.365 | ------------------------------------------------------------------------------- NBONDS: found 61740 intra-atom interactions NBONDS: found 61816 intra-atom interactions NBONDS: found 61899 intra-atom interactions NBONDS: found 61896 intra-atom interactions NBONDS: found 61922 intra-atom interactions NBONDS: found 61981 intra-atom interactions NBONDS: found 61949 intra-atom interactions NBONDS: found 61883 intra-atom interactions NBONDS: found 61887 intra-atom interactions NBONDS: found 61879 intra-atom interactions --------------- step= 3000 at 1.50000 ps -------------------------------- | E(kin)+E(total)=899.353 E(kin)=602.119 temperature=298.375 | | Etotal =297.234 grad(E)=65.470 E(BOND)=201.762 E(ANGL)=340.231 | | E(DIHE)=0.000 E(IMPR)=88.390 E(VDW )=-273.908 E(ELEC)=-122.083 | | E(CDIH)=0.747 E(NOE )=49.428 E(PLAN)=12.666 | ------------------------------------------------------------------------------- NBONDS: found 61834 intra-atom interactions NBONDS: found 61795 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.44 A apart NBONDS: found 61735 intra-atom interactions NBONDS: found 61649 intra-atom interactions NBONDS: found 61584 intra-atom interactions NBONDS: found 61539 intra-atom interactions NBONDS: found 61496 intra-atom interactions NBONDS: found 61474 intra-atom interactions --------------- step= 3250 at 1.62500 ps -------------------------------- | E(kin)+E(total)=872.377 E(kin)=600.038 temperature=297.344 | | Etotal =272.339 grad(E)=62.899 E(BOND)=194.203 E(ANGL)=335.706 | | E(DIHE)=0.000 E(IMPR)=85.825 E(VDW )=-284.009 E(ELEC)=-124.932 | | E(CDIH)=0.877 E(NOE )=50.665 E(PLAN)=14.004 | ------------------------------------------------------------------------------- NBONDS: found 61431 intra-atom interactions NBONDS: found 61392 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.46 A apart NBONDS: found 61388 intra-atom interactions NBONDS: found 61366 intra-atom interactions NBONDS: found 61347 intra-atom interactions NBONDS: found 61308 intra-atom interactions NBONDS: found 61330 intra-atom interactions --------------- step= 3500 at 1.75000 ps -------------------------------- | E(kin)+E(total)=879.107 E(kin)=610.000 temperature=302.280 | | Etotal =269.108 grad(E)=65.337 E(BOND)=199.233 E(ANGL)=331.524 | | E(DIHE)=0.000 E(IMPR)=89.338 E(VDW )=-274.980 E(ELEC)=-139.498 | | E(CDIH)=2.573 E(NOE )=45.827 E(PLAN)=15.090 | ------------------------------------------------------------------------------- NBONDS: found 61274 intra-atom interactions NBONDS: found 61197 intra-atom interactions NBONDS: found 61194 intra-atom interactions NBONDS: found 61208 intra-atom interactions NBONDS: found 61183 intra-atom interactions NBONDS: found 61200 intra-atom interactions NBONDS: found 61190 intra-atom interactions NBONDS: found 61194 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.48 A apart NBONDS: found 61230 intra-atom interactions NBONDS: found 61201 intra-atom interactions --------------- step= 3750 at 1.87500 ps -------------------------------- | E(kin)+E(total)=889.302 E(kin)=617.879 temperature=306.185 | | Etotal =271.423 grad(E)=64.990 E(BOND)=194.540 E(ANGL)=334.763 | | E(DIHE)=0.000 E(IMPR)=85.620 E(VDW )=-278.923 E(ELEC)=-130.163 | | E(CDIH)=0.651 E(NOE )=48.299 E(PLAN)=16.637 | ------------------------------------------------------------------------------- NBONDS: found 61203 intra-atom interactions NBONDS: found 61132 intra-atom interactions NBONDS: found 61067 intra-atom interactions NBONDS: found 61042 intra-atom interactions NBONDS: found 61094 intra-atom interactions NBONDS: found 61125 intra-atom interactions NBONDS: found 61127 intra-atom interactions NBONDS: found 61200 intra-atom interactions --------------- step= 4000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=878.446 E(kin)=607.436 temperature=301.010 | | Etotal =271.010 grad(E)=63.516 E(BOND)=207.539 E(ANGL)=339.445 | | E(DIHE)=0.000 E(IMPR)=72.625 E(VDW )=-279.032 E(ELEC)=-126.194 | | E(CDIH)=0.065 E(NOE )=37.349 E(PLAN)=19.212 | ------------------------------------------------------------------------------- NBONDS: found 61286 intra-atom interactions NBONDS: found 61232 intra-atom interactions NBONDS: found 61200 intra-atom interactions NBONDS: found 61097 intra-atom interactions NBONDS: found 61050 intra-atom interactions NBONDS: found 61056 intra-atom interactions --------------- step= 4250 at 2.12500 ps -------------------------------- | E(kin)+E(total)=863.940 E(kin)=617.498 temperature=305.996 | | Etotal =246.441 grad(E)=65.050 E(BOND)=194.808 E(ANGL)=339.449 | | E(DIHE)=0.000 E(IMPR)=81.079 E(VDW )=-286.453 E(ELEC)=-133.964 | | E(CDIH)=2.936 E(NOE )=37.374 E(PLAN)=11.214 | ------------------------------------------------------------------------------- NBONDS: found 60995 intra-atom interactions NBONDS: found 60983 intra-atom interactions NBONDS: found 60958 intra-atom interactions NBONDS: found 60985 intra-atom interactions NBONDS: found 61004 intra-atom interactions NBONDS: found 61117 intra-atom interactions --------------- step= 4500 at 2.25000 ps -------------------------------- | E(kin)+E(total)=882.032 E(kin)=591.603 temperature=293.164 | | Etotal =290.429 grad(E)=66.450 E(BOND)=206.288 E(ANGL)=331.644 | | E(DIHE)=0.000 E(IMPR)=98.413 E(VDW )=-282.231 E(ELEC)=-131.126 | | E(CDIH)=0.520 E(NOE )=54.248 E(PLAN)=12.672 | ------------------------------------------------------------------------------- NBONDS: found 61237 intra-atom interactions NBONDS: found 61384 intra-atom interactions NBONDS: found 61608 intra-atom interactions NBONDS: found 61609 intra-atom interactions NBONDS: found 61502 intra-atom interactions --------------- step= 4750 at 2.37500 ps -------------------------------- | E(kin)+E(total)=878.511 E(kin)=619.898 temperature=307.185 | | Etotal =258.613 grad(E)=62.668 E(BOND)=195.322 E(ANGL)=326.587 | | E(DIHE)=0.000 E(IMPR)=90.443 E(VDW )=-278.528 E(ELEC)=-136.239 | | E(CDIH)=1.164 E(NOE )=48.517 E(PLAN)=11.348 | ------------------------------------------------------------------------------- NBONDS: found 61488 intra-atom interactions NBONDS: found 61429 intra-atom interactions NBONDS: found 61336 intra-atom interactions NBONDS: found 61364 intra-atom interactions NBONDS: found 61307 intra-atom interactions NBONDS: found 61271 intra-atom interactions NBONDS: found 61279 intra-atom interactions NBONDS: found 61278 intra-atom interactions --------------- step= 5000 at 2.50000 ps -------------------------------- | E(kin)+E(total)=895.997 E(kin)=608.238 temperature=301.408 | | Etotal =287.758 grad(E)=64.414 E(BOND)=193.949 E(ANGL)=353.534 | | E(DIHE)=0.000 E(IMPR)=90.470 E(VDW )=-282.114 E(ELEC)=-123.071 | | E(CDIH)=1.293 E(NOE )=40.226 E(PLAN)=13.470 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=882.108 E(kin)=605.462 temperature=300.032 | | Etotal =276.647 grad(E)=65.152 E(BOND)=199.531 E(ANGL)=336.860 | | E(DIHE)=0.000 E(IMPR)=87.443 E(VDW )=-278.080 E(ELEC)=-129.431 | | E(CDIH)=1.639 E(NOE )=43.035 E(PLAN)=15.651 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=12.590 E(kin)=12.248 temperature=6.069 | | Etotal =17.171 grad(E)=1.391 E(BOND)=9.508 E(ANGL)=11.517 | | E(DIHE)=0.000 E(IMPR)=6.588 E(VDW )=4.805 E(ELEC)=5.179 | | E(CDIH)=1.238 E(NOE )=5.988 E(PLAN)=2.488 | ------------------------------------------------------------------------------- --------------- averages for last 5000 steps ----------------------------- | E(kin)+E(total)=882.463 E(kin)=604.419 temperature=299.515 | | Etotal =278.044 grad(E)=65.061 E(BOND)=197.501 E(ANGL)=334.555 | | E(DIHE)=0.000 E(IMPR)=86.472 E(VDW )=-277.623 E(ELEC)=-125.378 | | E(CDIH)=1.879 E(NOE )=44.121 E(PLAN)=16.517 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5000 steps ----------------------- | E(kin)+E(total)=28.742 E(kin)=17.208 temperature=8.527 | | Etotal =22.893 grad(E)=1.691 E(BOND)=10.754 E(ANGL)=14.092 | | E(DIHE)=0.000 E(IMPR)=6.769 E(VDW )=4.926 E(ELEC)=6.618 | | E(CDIH)=1.519 E(NOE )=6.249 E(PLAN)=2.600 | ------------------------------------------------------------------------------- NBONDS: found 61302 intra-atom interactions NBONDS: found 61288 intra-atom interactions NBONDS: found 61406 intra-atom interactions NBONDS: found 61573 intra-atom interactions NBONDS: found 61649 intra-atom interactions NBONDS: found 61672 intra-atom interactions NBONDS: found 61703 intra-atom interactions NBONDS: found 61610 intra-atom interactions --------------- step= 5250 at 2.62500 ps -------------------------------- | E(kin)+E(total)=879.864 E(kin)=585.632 temperature=290.205 | | Etotal =294.232 grad(E)=65.723 E(BOND)=217.031 E(ANGL)=335.142 | | E(DIHE)=0.000 E(IMPR)=92.071 E(VDW )=-280.408 E(ELEC)=-134.608 | | E(CDIH)=1.027 E(NOE )=49.803 E(PLAN)=14.174 | ------------------------------------------------------------------------------- NBONDS: found 61563 intra-atom interactions NBONDS: found 61504 intra-atom interactions NBONDS: found 61456 intra-atom interactions NBONDS: found 61396 intra-atom interactions NBONDS: found 61361 intra-atom interactions NBONDS: found 61347 intra-atom interactions NBONDS: found 61390 intra-atom interactions NBONDS: found 61435 intra-atom interactions NBONDS: found 61475 intra-atom interactions --------------- step= 5500 at 2.75000 ps -------------------------------- | E(kin)+E(total)=884.882 E(kin)=604.628 temperature=299.618 | | Etotal =280.254 grad(E)=66.975 E(BOND)=210.174 E(ANGL)=340.477 | | E(DIHE)=0.000 E(IMPR)=85.131 E(VDW )=-275.016 E(ELEC)=-133.831 | | E(CDIH)=0.909 E(NOE )=37.159 E(PLAN)=15.251 | ------------------------------------------------------------------------------- NBONDS: found 61513 intra-atom interactions NBONDS: found 61527 intra-atom interactions NBONDS: found 61562 intra-atom interactions NBONDS: found 61558 intra-atom interactions NBONDS: found 61626 intra-atom interactions NBONDS: found 61654 intra-atom interactions NBONDS: found 61635 intra-atom interactions NBONDS: found 61658 intra-atom interactions NBONDS: found 61653 intra-atom interactions NBONDS: found 61690 intra-atom interactions NBONDS: found 61707 intra-atom interactions --------------- step= 5750 at 2.87500 ps -------------------------------- | E(kin)+E(total)=859.508 E(kin)=594.225 temperature=294.463 | | Etotal =265.284 grad(E)=63.526 E(BOND)=205.597 E(ANGL)=336.937 | | E(DIHE)=0.000 E(IMPR)=82.638 E(VDW )=-283.065 E(ELEC)=-140.357 | | E(CDIH)=1.368 E(NOE )=45.543 E(PLAN)=16.622 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.44 A apart NBONDS: found 61693 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.48 A apart NBONDS: found 61666 intra-atom interactions NBONDS: found 61630 intra-atom interactions NBONDS: found 61633 intra-atom interactions NBONDS: found 61602 intra-atom interactions NBONDS: found 61569 intra-atom interactions NBONDS: found 61555 intra-atom interactions NBONDS: found 61500 intra-atom interactions NBONDS: found 61453 intra-atom interactions NBONDS: found 61385 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.47 A apart NBONDS: found 61316 intra-atom interactions --------------- step= 6000 at 3.00000 ps -------------------------------- | E(kin)+E(total)=881.922 E(kin)=590.299 temperature=292.518 | | Etotal =291.623 grad(E)=65.430 E(BOND)=199.139 E(ANGL)=349.956 | | E(DIHE)=0.000 E(IMPR)=88.565 E(VDW )=-286.438 E(ELEC)=-127.087 | | E(CDIH)=2.841 E(NOE )=47.523 E(PLAN)=17.125 | ------------------------------------------------------------------------------- NBONDS: found 61240 intra-atom interactions NBONDS: found 61191 intra-atom interactions NBONDS: found 61109 intra-atom interactions NBONDS: found 60965 intra-atom interactions NBONDS: found 60910 intra-atom interactions NBONDS: found 60859 intra-atom interactions NBONDS: found 60898 intra-atom interactions NBONDS: found 60914 intra-atom interactions NBONDS: found 60881 intra-atom interactions NBONDS: found 60906 intra-atom interactions NBONDS: found 60897 intra-atom interactions --------------- step= 6250 at 3.12500 ps -------------------------------- | E(kin)+E(total)=887.982 E(kin)=596.358 temperature=295.520 | | Etotal =291.624 grad(E)=67.788 E(BOND)=210.094 E(ANGL)=348.559 | | E(DIHE)=0.000 E(IMPR)=94.571 E(VDW )=-284.083 E(ELEC)=-140.570 | | E(CDIH)=1.424 E(NOE )=43.960 E(PLAN)=17.669 | ------------------------------------------------------------------------------- NBONDS: found 60972 intra-atom interactions NBONDS: found 61023 intra-atom interactions NBONDS: found 61053 intra-atom interactions NBONDS: found 61105 intra-atom interactions NBONDS: found 61153 intra-atom interactions NBONDS: found 61098 intra-atom interactions NBONDS: found 61023 intra-atom interactions NBONDS: found 60995 intra-atom interactions --------------- step= 6500 at 3.25000 ps -------------------------------- | E(kin)+E(total)=857.350 E(kin)=596.074 temperature=295.380 | | Etotal =261.276 grad(E)=64.312 E(BOND)=201.606 E(ANGL)=335.940 | | E(DIHE)=0.000 E(IMPR)=83.116 E(VDW )=-288.233 E(ELEC)=-136.127 | | E(CDIH)=0.611 E(NOE )=46.624 E(PLAN)=17.739 | ------------------------------------------------------------------------------- NBONDS: found 60988 intra-atom interactions NBONDS: found 60919 intra-atom interactions NBONDS: found 60901 intra-atom interactions NBONDS: found 60980 intra-atom interactions NBONDS: found 61000 intra-atom interactions NBONDS: found 61053 intra-atom interactions NBONDS: found 61133 intra-atom interactions NBONDS: found 61196 intra-atom interactions --------------- step= 6750 at 3.37500 ps -------------------------------- | E(kin)+E(total)=866.815 E(kin)=614.719 temperature=304.619 | | Etotal =252.096 grad(E)=64.699 E(BOND)=195.185 E(ANGL)=347.704 | | E(DIHE)=0.000 E(IMPR)=81.051 E(VDW )=-284.853 E(ELEC)=-144.477 | | E(CDIH)=1.297 E(NOE )=40.920 E(PLAN)=15.269 | ------------------------------------------------------------------------------- NBONDS: found 61230 intra-atom interactions NBONDS: found 61250 intra-atom interactions NBONDS: found 61249 intra-atom interactions NBONDS: found 61263 intra-atom interactions NBONDS: found 61263 intra-atom interactions NBONDS: found 61262 intra-atom interactions NBONDS: found 61326 intra-atom interactions --------------- step= 7000 at 3.50000 ps -------------------------------- | E(kin)+E(total)=884.809 E(kin)=601.391 temperature=298.014 | | Etotal =283.418 grad(E)=67.642 E(BOND)=191.695 E(ANGL)=357.193 | | E(DIHE)=0.000 E(IMPR)=95.379 E(VDW )=-275.531 E(ELEC)=-145.151 | | E(CDIH)=1.788 E(NOE )=41.595 E(PLAN)=16.449 | ------------------------------------------------------------------------------- NBONDS: found 61346 intra-atom interactions NBONDS: found 61361 intra-atom interactions NBONDS: found 61402 intra-atom interactions NBONDS: found 61430 intra-atom interactions NBONDS: found 61408 intra-atom interactions NBONDS: found 61315 intra-atom interactions NBONDS: found 61292 intra-atom interactions NBONDS: found 61188 intra-atom interactions --------------- step= 7250 at 3.62500 ps -------------------------------- | E(kin)+E(total)=875.232 E(kin)=600.116 temperature=297.383 | | Etotal =275.116 grad(E)=65.740 E(BOND)=186.522 E(ANGL)=360.251 | | E(DIHE)=0.000 E(IMPR)=86.588 E(VDW )=-271.344 E(ELEC)=-135.683 | | E(CDIH)=2.895 E(NOE )=29.572 E(PLAN)=16.315 | ------------------------------------------------------------------------------- NBONDS: found 61132 intra-atom interactions NBONDS: found 61099 intra-atom interactions NBONDS: found 61042 intra-atom interactions NBONDS: found 61105 intra-atom interactions NBONDS: found 61176 intra-atom interactions NBONDS: found 61179 intra-atom interactions NBONDS: found 61185 intra-atom interactions NBONDS: found 61206 intra-atom interactions --------------- step= 7500 at 3.75000 ps -------------------------------- | E(kin)+E(total)=858.752 E(kin)=594.773 temperature=294.735 | | Etotal =263.978 grad(E)=65.510 E(BOND)=210.843 E(ANGL)=343.999 | | E(DIHE)=0.000 E(IMPR)=76.072 E(VDW )=-289.280 E(ELEC)=-137.148 | | E(CDIH)=2.965 E(NOE )=39.310 E(PLAN)=17.218 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=878.002 E(kin)=605.605 temperature=300.102 | | Etotal =272.398 grad(E)=65.690 E(BOND)=203.557 E(ANGL)=342.870 | | E(DIHE)=0.000 E(IMPR)=85.049 E(VDW )=-283.380 E(ELEC)=-136.226 | | E(CDIH)=1.688 E(NOE )=42.951 E(PLAN)=15.889 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=12.072 E(kin)=12.299 temperature=6.095 | | Etotal =16.826 grad(E)=1.439 E(BOND)=9.442 E(ANGL)=12.999 | | E(DIHE)=0.000 E(IMPR)=5.712 E(VDW )=4.605 E(ELEC)=6.031 | | E(CDIH)=1.156 E(NOE )=5.650 E(PLAN)=1.949 | ------------------------------------------------------------------------------- --------------- averages for last 7500 steps ----------------------------- | E(kin)+E(total)=880.976 E(kin)=604.814 temperature=299.711 | | Etotal =276.162 grad(E)=65.270 E(BOND)=199.519 E(ANGL)=337.327 | | E(DIHE)=0.000 E(IMPR)=85.998 E(VDW )=-279.542 E(ELEC)=-128.994 | | E(CDIH)=1.815 E(NOE )=43.731 E(PLAN)=16.307 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 7500 steps ----------------------- | E(kin)+E(total)=24.571 E(kin)=15.753 temperature=7.806 | | Etotal =21.233 grad(E)=1.638 E(BOND)=10.722 E(ANGL)=14.286 | | E(DIHE)=0.000 E(IMPR)=6.471 E(VDW )=5.532 E(ELEC)=8.214 | | E(CDIH)=1.412 E(NOE )=6.081 E(PLAN)=2.421 | ------------------------------------------------------------------------------- NBONDS: found 61221 intra-atom interactions NBONDS: found 61223 intra-atom interactions NBONDS: found 61238 intra-atom interactions NBONDS: found 61158 intra-atom interactions NBONDS: found 61064 intra-atom interactions NBONDS: found 61038 intra-atom interactions NBONDS: found 61030 intra-atom interactions --------------- step= 7750 at 3.87500 ps -------------------------------- | E(kin)+E(total)=893.917 E(kin)=616.045 temperature=305.276 | | Etotal =277.872 grad(E)=65.375 E(BOND)=204.314 E(ANGL)=342.811 | | E(DIHE)=0.000 E(IMPR)=83.888 E(VDW )=-282.859 E(ELEC)=-126.780 | | E(CDIH)=0.139 E(NOE )=39.107 E(PLAN)=17.250 | ------------------------------------------------------------------------------- NBONDS: found 61031 intra-atom interactions NBONDS: found 61052 intra-atom interactions NBONDS: found 61037 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.46 A apart NBONDS: found 61065 intra-atom interactions NBONDS: found 61039 intra-atom interactions NBONDS: found 61050 intra-atom interactions NBONDS: found 61050 intra-atom interactions NBONDS: found 61052 intra-atom interactions NBONDS: found 61064 intra-atom interactions NBONDS: found 61092 intra-atom interactions --------------- step= 8000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=895.805 E(kin)=578.966 temperature=286.902 | | Etotal =316.839 grad(E)=68.750 E(BOND)=225.510 E(ANGL)=351.758 | | E(DIHE)=0.000 E(IMPR)=95.795 E(VDW )=-278.349 E(ELEC)=-132.087 | | E(CDIH)=1.290 E(NOE )=31.726 E(PLAN)=21.198 | ------------------------------------------------------------------------------- NBONDS: found 61132 intra-atom interactions NBONDS: found 61097 intra-atom interactions NBONDS: found 61068 intra-atom interactions NBONDS: found 61011 intra-atom interactions NBONDS: found 60949 intra-atom interactions NBONDS: found 60946 intra-atom interactions --------------- step= 8250 at 4.12500 ps -------------------------------- | E(kin)+E(total)=891.576 E(kin)=632.388 temperature=313.375 | | Etotal =259.188 grad(E)=62.952 E(BOND)=184.313 E(ANGL)=347.680 | | E(DIHE)=0.000 E(IMPR)=78.580 E(VDW )=-273.665 E(ELEC)=-138.952 | | E(CDIH)=2.666 E(NOE )=37.668 E(PLAN)=20.898 | ------------------------------------------------------------------------------- NBONDS: found 60899 intra-atom interactions NBONDS: found 60817 intra-atom interactions NBONDS: found 60834 intra-atom interactions NBONDS: found 60821 intra-atom interactions NBONDS: found 60813 intra-atom interactions NBONDS: found 60762 intra-atom interactions --------------- step= 8500 at 4.25000 ps -------------------------------- | E(kin)+E(total)=885.191 E(kin)=606.420 temperature=300.507 | | Etotal =278.770 grad(E)=66.336 E(BOND)=213.215 E(ANGL)=346.216 | | E(DIHE)=0.000 E(IMPR)=80.048 E(VDW )=-273.848 E(ELEC)=-141.816 | | E(CDIH)=1.858 E(NOE )=37.897 E(PLAN)=15.201 | ------------------------------------------------------------------------------- NBONDS: found 60789 intra-atom interactions NBONDS: found 60834 intra-atom interactions NBONDS: found 60849 intra-atom interactions NBONDS: found 60874 intra-atom interactions NBONDS: found 60987 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.47 A apart NBONDS: found 61071 intra-atom interactions NBONDS: found 61070 intra-atom interactions --------------- step= 8750 at 4.37500 ps -------------------------------- | E(kin)+E(total)=894.321 E(kin)=588.965 temperature=291.857 | | Etotal =305.357 grad(E)=67.643 E(BOND)=209.953 E(ANGL)=362.359 | | E(DIHE)=0.000 E(IMPR)=85.809 E(VDW )=-278.989 E(ELEC)=-136.537 | | E(CDIH)=4.208 E(NOE )=40.306 E(PLAN)=18.248 | ------------------------------------------------------------------------------- NBONDS: found 61070 intra-atom interactions NBONDS: found 61062 intra-atom interactions NBONDS: found 61102 intra-atom interactions NBONDS: found 61082 intra-atom interactions NBONDS: found 61096 intra-atom interactions NBONDS: found 61185 intra-atom interactions NBONDS: found 61227 intra-atom interactions --------------- step= 9000 at 4.50000 ps -------------------------------- | E(kin)+E(total)=867.349 E(kin)=600.436 temperature=297.541 | | Etotal =266.913 grad(E)=68.263 E(BOND)=203.902 E(ANGL)=332.149 | | E(DIHE)=0.000 E(IMPR)=92.482 E(VDW )=-288.415 E(ELEC)=-136.217 | | E(CDIH)=2.512 E(NOE )=43.270 E(PLAN)=17.229 | ------------------------------------------------------------------------------- NBONDS: found 61229 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.46 A apart NBONDS: found 61275 intra-atom interactions NBONDS: found 61342 intra-atom interactions NBONDS: found 61373 intra-atom interactions NBONDS: found 61437 intra-atom interactions NBONDS: found 61586 intra-atom interactions NBONDS: found 61562 intra-atom interactions --------------- step= 9250 at 4.62500 ps -------------------------------- | E(kin)+E(total)=877.444 E(kin)=621.189 temperature=307.825 | | Etotal =256.255 grad(E)=63.015 E(BOND)=200.378 E(ANGL)=332.310 | | E(DIHE)=0.000 E(IMPR)=78.314 E(VDW )=-277.795 E(ELEC)=-135.358 | | E(CDIH)=1.761 E(NOE )=36.858 E(PLAN)=19.788 | ------------------------------------------------------------------------------- NBONDS: found 61601 intra-atom interactions NBONDS: found 61583 intra-atom interactions NBONDS: found 61650 intra-atom interactions NBONDS: found 61702 intra-atom interactions NBONDS: found 61758 intra-atom interactions NBONDS: found 61740 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.46 A apart NBONDS: found 61665 intra-atom interactions NBONDS: found 61656 intra-atom interactions NBONDS: found 61559 intra-atom interactions --------------- step= 9500 at 4.75000 ps -------------------------------- | E(kin)+E(total)=855.036 E(kin)=606.557 temperature=300.574 | | Etotal =248.479 grad(E)=64.978 E(BOND)=194.339 E(ANGL)=332.969 | | E(DIHE)=0.000 E(IMPR)=84.516 E(VDW )=-282.731 E(ELEC)=-137.696 | | E(CDIH)=1.081 E(NOE )=40.215 E(PLAN)=15.786 | ------------------------------------------------------------------------------- NBONDS: found 61465 intra-atom interactions NBONDS: found 61361 intra-atom interactions NBONDS: found 61270 intra-atom interactions NBONDS: found 61275 intra-atom interactions NBONDS: found 61327 intra-atom interactions NBONDS: found 61363 intra-atom interactions NBONDS: found 61380 intra-atom interactions NBONDS: found 61458 intra-atom interactions --------------- step= 9750 at 4.87500 ps -------------------------------- | E(kin)+E(total)=861.903 E(kin)=608.938 temperature=301.755 | | Etotal =252.965 grad(E)=65.620 E(BOND)=189.879 E(ANGL)=345.637 | | E(DIHE)=0.000 E(IMPR)=82.960 E(VDW )=-285.254 E(ELEC)=-138.682 | | E(CDIH)=0.677 E(NOE )=41.391 E(PLAN)=16.357 | ------------------------------------------------------------------------------- NBONDS: found 61488 intra-atom interactions NBONDS: found 61533 intra-atom interactions NBONDS: found 61662 intra-atom interactions NBONDS: found 61654 intra-atom interactions NBONDS: found 61614 intra-atom interactions NBONDS: found 61620 intra-atom interactions NBONDS: found 61583 intra-atom interactions --------------- step= 10000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=886.544 E(kin)=600.637 temperature=297.641 | | Etotal =285.907 grad(E)=66.565 E(BOND)=209.190 E(ANGL)=348.106 | | E(DIHE)=0.000 E(IMPR)=91.387 E(VDW )=-287.822 E(ELEC)=-132.015 | | E(CDIH)=1.210 E(NOE )=37.745 E(PLAN)=18.108 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=882.736 E(kin)=605.375 temperature=299.989 | | Etotal =277.361 grad(E)=66.182 E(BOND)=205.949 E(ANGL)=343.052 | | E(DIHE)=0.000 E(IMPR)=86.772 E(VDW )=-280.810 E(ELEC)=-135.917 | | E(CDIH)=1.986 E(NOE )=40.164 E(PLAN)=16.166 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.111 E(kin)=11.899 temperature=5.896 | | Etotal =15.185 grad(E)=1.448 E(BOND)=9.337 E(ANGL)=11.131 | | E(DIHE)=0.000 E(IMPR)=6.174 E(VDW )=5.349 E(ELEC)=5.189 | | E(CDIH)=1.570 E(NOE )=6.409 E(PLAN)=2.409 | ------------------------------------------------------------------------------- --------------- averages for last 10000 steps ----------------------------- | E(kin)+E(total)=881.416 E(kin)=604.954 temperature=299.780 | | Etotal =276.462 grad(E)=65.498 E(BOND)=201.127 E(ANGL)=338.758 | | E(DIHE)=0.000 E(IMPR)=86.191 E(VDW )=-279.859 E(ELEC)=-130.725 | | E(CDIH)=1.858 E(NOE )=42.839 E(PLAN)=16.272 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10000 steps ----------------------- | E(kin)+E(total)=21.885 E(kin)=14.885 temperature=7.376 | | Etotal =19.901 grad(E)=1.641 E(BOND)=10.760 E(ANGL)=13.791 | | E(DIHE)=0.000 E(IMPR)=6.407 E(VDW )=5.514 E(ELEC)=8.144 | | E(CDIH)=1.455 E(NOE )=6.355 E(PLAN)=2.419 | ------------------------------------------------------------------------------- NBONDS: found 61509 intra-atom interactions NBONDS: found 61411 intra-atom interactions NBONDS: found 61356 intra-atom interactions NBONDS: found 61361 intra-atom interactions NBONDS: found 61416 intra-atom interactions NBONDS: found 61371 intra-atom interactions NBONDS: found 61499 intra-atom interactions --------------- step= 10250 at 5.12500 ps -------------------------------- | E(kin)+E(total)=888.847 E(kin)=593.606 temperature=294.157 | | Etotal =295.241 grad(E)=69.177 E(BOND)=202.098 E(ANGL)=360.598 | | E(DIHE)=0.000 E(IMPR)=98.635 E(VDW )=-287.122 E(ELEC)=-138.384 | | E(CDIH)=2.684 E(NOE )=38.571 E(PLAN)=18.162 | ------------------------------------------------------------------------------- NBONDS: found 61612 intra-atom interactions NBONDS: found 61686 intra-atom interactions NBONDS: found 61848 intra-atom interactions NBONDS: found 61939 intra-atom interactions NBONDS: found 62013 intra-atom interactions NBONDS: found 62176 intra-atom interactions NBONDS: found 62287 intra-atom interactions --------------- step= 10500 at 5.25000 ps -------------------------------- | E(kin)+E(total)=880.086 E(kin)=584.564 temperature=289.676 | | Etotal =295.522 grad(E)=67.722 E(BOND)=207.515 E(ANGL)=344.557 | | E(DIHE)=0.000 E(IMPR)=99.817 E(VDW )=-279.302 E(ELEC)=-141.434 | | E(CDIH)=2.122 E(NOE )=46.327 E(PLAN)=15.919 | ------------------------------------------------------------------------------- NBONDS: found 62367 intra-atom interactions NBONDS: found 62487 intra-atom interactions NBONDS: found 62566 intra-atom interactions NBONDS: found 62550 intra-atom interactions NBONDS: found 62471 intra-atom interactions NBONDS: found 62327 intra-atom interactions NBONDS: found 62256 intra-atom interactions --------------- step= 10750 at 5.37500 ps -------------------------------- | E(kin)+E(total)=896.739 E(kin)=586.170 temperature=290.472 | | Etotal =310.569 grad(E)=67.486 E(BOND)=215.580 E(ANGL)=348.545 | | E(DIHE)=0.000 E(IMPR)=103.161 E(VDW )=-290.913 E(ELEC)=-132.433 | | E(CDIH)=1.457 E(NOE )=50.116 E(PLAN)=15.056 | ------------------------------------------------------------------------------- NBONDS: found 62098 intra-atom interactions NBONDS: found 62001 intra-atom interactions NBONDS: found 62098 intra-atom interactions NBONDS: found 62259 intra-atom interactions NBONDS: found 62437 intra-atom interactions NBONDS: found 62636 intra-atom interactions --------------- step= 11000 at 5.50000 ps -------------------------------- | E(kin)+E(total)=892.817 E(kin)=628.332 temperature=311.365 | | Etotal =264.486 grad(E)=65.001 E(BOND)=191.947 E(ANGL)=343.106 | | E(DIHE)=0.000 E(IMPR)=95.149 E(VDW )=-285.352 E(ELEC)=-138.544 | | E(CDIH)=2.607 E(NOE )=40.690 E(PLAN)=14.882 | ------------------------------------------------------------------------------- NBONDS: found 62750 intra-atom interactions NBONDS: found 62840 intra-atom interactions NBONDS: found 62943 intra-atom interactions NBONDS: found 62976 intra-atom interactions NBONDS: found 63051 intra-atom interactions NBONDS: found 63088 intra-atom interactions NBONDS: found 63147 intra-atom interactions NBONDS: found 63158 intra-atom interactions --------------- step= 11250 at 5.62500 ps -------------------------------- | E(kin)+E(total)=887.295 E(kin)=606.635 temperature=300.613 | | Etotal =280.660 grad(E)=68.285 E(BOND)=210.275 E(ANGL)=341.569 | | E(DIHE)=0.000 E(IMPR)=89.077 E(VDW )=-291.941 E(ELEC)=-134.388 | | E(CDIH)=2.640 E(NOE )=44.159 E(PLAN)=19.269 | ------------------------------------------------------------------------------- NBONDS: found 63153 intra-atom interactions NBONDS: found 63141 intra-atom interactions NBONDS: found 63154 intra-atom interactions NBONDS: found 63163 intra-atom interactions NBONDS: found 63074 intra-atom interactions NBONDS: found 63056 intra-atom interactions NBONDS: found 62969 intra-atom interactions --------------- step= 11500 at 5.75000 ps -------------------------------- | E(kin)+E(total)=873.171 E(kin)=602.254 temperature=298.442 | | Etotal =270.918 grad(E)=66.884 E(BOND)=213.224 E(ANGL)=347.035 | | E(DIHE)=0.000 E(IMPR)=81.951 E(VDW )=-294.393 E(ELEC)=-141.667 | | E(CDIH)=2.263 E(NOE )=43.912 E(PLAN)=18.593 | ------------------------------------------------------------------------------- NBONDS: found 62892 intra-atom interactions NBONDS: found 62877 intra-atom interactions NBONDS: found 62849 intra-atom interactions NBONDS: found 62852 intra-atom interactions NBONDS: found 62822 intra-atom interactions NBONDS: found 62796 intra-atom interactions NBONDS: found 62744 intra-atom interactions NBONDS: found 62717 intra-atom interactions --------------- step= 11750 at 5.87500 ps -------------------------------- | E(kin)+E(total)=875.266 E(kin)=612.309 temperature=303.425 | | Etotal =262.957 grad(E)=64.896 E(BOND)=200.590 E(ANGL)=338.545 | | E(DIHE)=0.000 E(IMPR)=84.240 E(VDW )=-289.003 E(ELEC)=-135.606 | | E(CDIH)=0.238 E(NOE )=52.631 E(PLAN)=11.321 | ------------------------------------------------------------------------------- NBONDS: found 62680 intra-atom interactions NBONDS: found 62610 intra-atom interactions NBONDS: found 62537 intra-atom interactions NBONDS: found 62429 intra-atom interactions NBONDS: found 62322 intra-atom interactions NBONDS: found 62237 intra-atom interactions NBONDS: found 62207 intra-atom interactions NBONDS: found 62141 intra-atom interactions NBONDS: found 62042 intra-atom interactions --------------- step= 12000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=872.563 E(kin)=590.114 temperature=292.426 | | Etotal =282.449 grad(E)=66.073 E(BOND)=208.952 E(ANGL)=330.811 | | E(DIHE)=0.000 E(IMPR)=96.408 E(VDW )=-283.192 E(ELEC)=-138.294 | | E(CDIH)=2.542 E(NOE )=51.187 E(PLAN)=14.033 | ------------------------------------------------------------------------------- NBONDS: found 61972 intra-atom interactions NBONDS: found 61935 intra-atom interactions NBONDS: found 61902 intra-atom interactions NBONDS: found 61905 intra-atom interactions NBONDS: found 61899 intra-atom interactions NBONDS: found 61863 intra-atom interactions NBONDS: found 61857 intra-atom interactions --------------- step= 12250 at 6.12500 ps -------------------------------- | E(kin)+E(total)=869.993 E(kin)=594.711 temperature=294.704 | | Etotal =275.282 grad(E)=67.100 E(BOND)=214.270 E(ANGL)=344.559 | | E(DIHE)=0.000 E(IMPR)=85.540 E(VDW )=-287.244 E(ELEC)=-141.459 | | E(CDIH)=1.888 E(NOE )=42.397 E(PLAN)=15.330 | ------------------------------------------------------------------------------- NBONDS: found 61888 intra-atom interactions NBONDS: found 61902 intra-atom interactions NBONDS: found 61891 intra-atom interactions NBONDS: found 61843 intra-atom interactions NBONDS: found 61821 intra-atom interactions NBONDS: found 61866 intra-atom interactions NBONDS: found 61863 intra-atom interactions NBONDS: found 61907 intra-atom interactions NBONDS: found 61992 intra-atom interactions NBONDS: found 62019 intra-atom interactions NBONDS: found 61981 intra-atom interactions --------------- step= 12500 at 6.25000 ps -------------------------------- | E(kin)+E(total)=872.456 E(kin)=592.819 temperature=293.767 | | Etotal =279.637 grad(E)=66.865 E(BOND)=218.435 E(ANGL)=336.397 | | E(DIHE)=0.000 E(IMPR)=94.731 E(VDW )=-289.109 E(ELEC)=-139.597 | | E(CDIH)=1.943 E(NOE )=40.467 E(PLAN)=16.370 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=882.153 E(kin)=605.510 temperature=300.056 | | Etotal =276.643 grad(E)=66.783 E(BOND)=206.398 E(ANGL)=340.857 | | E(DIHE)=0.000 E(IMPR)=92.639 E(VDW )=-285.650 E(ELEC)=-137.413 | | E(CDIH)=1.604 E(NOE )=42.280 E(PLAN)=15.928 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.440 E(kin)=11.983 temperature=5.938 | | Etotal =14.790 grad(E)=1.335 E(BOND)=9.746 E(ANGL)=11.544 | | E(DIHE)=0.000 E(IMPR)=6.562 E(VDW )=4.878 E(ELEC)=3.721 | | E(CDIH)=1.153 E(NOE )=5.277 E(PLAN)=1.902 | ------------------------------------------------------------------------------- --------------- averages for last 12500 steps ----------------------------- | E(kin)+E(total)=881.564 E(kin)=605.066 temperature=299.835 | | Etotal =276.498 grad(E)=65.755 E(BOND)=202.181 E(ANGL)=339.178 | | E(DIHE)=0.000 E(IMPR)=87.481 E(VDW )=-281.017 E(ELEC)=-132.062 | | E(CDIH)=1.807 E(NOE )=42.727 E(PLAN)=16.203 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 12500 steps ----------------------- | E(kin)+E(total)=20.026 E(kin)=14.353 temperature=7.113 | | Etotal =18.990 grad(E)=1.666 E(BOND)=10.773 E(ANGL)=13.398 | | E(DIHE)=0.000 E(IMPR)=6.936 E(VDW )=5.870 E(ELEC)=7.936 | | E(CDIH)=1.403 E(NOE )=6.158 E(PLAN)=2.329 | ------------------------------------------------------------------------------- NBONDS: found 62028 intra-atom interactions NBONDS: found 62078 intra-atom interactions NBONDS: found 62157 intra-atom interactions NBONDS: found 62167 intra-atom interactions NBONDS: found 62152 intra-atom interactions NBONDS: found 62176 intra-atom interactions NBONDS: found 62100 intra-atom interactions NBONDS: found 62056 intra-atom interactions NBONDS: found 62146 intra-atom interactions NBONDS: found 62149 intra-atom interactions --------------- step= 12750 at 6.37500 ps -------------------------------- | E(kin)+E(total)=872.610 E(kin)=607.177 temperature=300.882 | | Etotal =265.433 grad(E)=64.322 E(BOND)=221.150 E(ANGL)=318.977 | | E(DIHE)=0.000 E(IMPR)=89.586 E(VDW )=-288.068 E(ELEC)=-139.601 | | E(CDIH)=0.558 E(NOE )=43.357 E(PLAN)=19.472 | ------------------------------------------------------------------------------- NBONDS: found 62106 intra-atom interactions NBONDS: found 62108 intra-atom interactions NBONDS: found 62084 intra-atom interactions NBONDS: found 62093 intra-atom interactions NBONDS: found 62117 intra-atom interactions NBONDS: found 62178 intra-atom interactions NBONDS: found 62151 intra-atom interactions NBONDS: found 62209 intra-atom interactions NBONDS: found 62247 intra-atom interactions NBONDS: found 62340 intra-atom interactions NBONDS: found 62443 intra-atom interactions --------------- step= 13000 at 6.50000 ps -------------------------------- | E(kin)+E(total)=876.342 E(kin)=594.499 temperature=294.599 | | Etotal =281.843 grad(E)=68.765 E(BOND)=229.403 E(ANGL)=350.097 | | E(DIHE)=0.000 E(IMPR)=82.243 E(VDW )=-294.687 E(ELEC)=-134.956 | | E(CDIH)=3.707 E(NOE )=32.455 E(PLAN)=13.581 | ------------------------------------------------------------------------------- NBONDS: found 62654 intra-atom interactions NBONDS: found 62766 intra-atom interactions NBONDS: found 62929 intra-atom interactions NBONDS: found 63030 intra-atom interactions NBONDS: found 63056 intra-atom interactions NBONDS: found 63102 intra-atom interactions NBONDS: found 63176 intra-atom interactions NBONDS: found 63175 intra-atom interactions NBONDS: found 63132 intra-atom interactions NBONDS: found 63157 intra-atom interactions --------------- step= 13250 at 6.62500 ps -------------------------------- | E(kin)+E(total)=884.494 E(kin)=604.763 temperature=299.685 | | Etotal =279.731 grad(E)=66.681 E(BOND)=209.604 E(ANGL)=338.815 | | E(DIHE)=0.000 E(IMPR)=98.034 E(VDW )=-293.968 E(ELEC)=-134.776 | | E(CDIH)=0.157 E(NOE )=48.212 E(PLAN)=13.654 | ------------------------------------------------------------------------------- NBONDS: found 63113 intra-atom interactions NBONDS: found 63094 intra-atom interactions NBONDS: found 63074 intra-atom interactions NBONDS: found 63057 intra-atom interactions NBONDS: found 63091 intra-atom interactions NBONDS: found 63098 intra-atom interactions NBONDS: found 63150 intra-atom interactions NBONDS: found 63169 intra-atom interactions NBONDS: found 63190 intra-atom interactions --------------- step= 13500 at 6.75000 ps -------------------------------- | E(kin)+E(total)=877.351 E(kin)=597.815 temperature=296.243 | | Etotal =279.536 grad(E)=68.080 E(BOND)=206.414 E(ANGL)=337.021 | | E(DIHE)=0.000 E(IMPR)=88.751 E(VDW )=-291.054 E(ELEC)=-129.695 | | E(CDIH)=0.019 E(NOE )=55.377 E(PLAN)=12.703 | ------------------------------------------------------------------------------- NBONDS: found 63222 intra-atom interactions NBONDS: found 63178 intra-atom interactions NBONDS: found 63157 intra-atom interactions NBONDS: found 63067 intra-atom interactions NBONDS: found 63054 intra-atom interactions NBONDS: found 62976 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.49 A apart NBONDS: found 62907 intra-atom interactions NBONDS: found 62860 intra-atom interactions NBONDS: found 62816 intra-atom interactions --------------- step= 13750 at 6.87500 ps -------------------------------- | E(kin)+E(total)=866.765 E(kin)=590.048 temperature=292.394 | | Etotal =276.716 grad(E)=68.589 E(BOND)=214.238 E(ANGL)=345.403 | | E(DIHE)=0.000 E(IMPR)=95.059 E(VDW )=-301.077 E(ELEC)=-141.308 | | E(CDIH)=0.762 E(NOE )=49.151 E(PLAN)=14.487 | ------------------------------------------------------------------------------- NBONDS: found 62706 intra-atom interactions NBONDS: found 62763 intra-atom interactions NBONDS: found 62770 intra-atom interactions NBONDS: found 62753 intra-atom interactions NBONDS: found 62790 intra-atom interactions NBONDS: found 62787 intra-atom interactions NBONDS: found 62726 intra-atom interactions --------------- step= 14000 at 7.00000 ps -------------------------------- | E(kin)+E(total)=855.975 E(kin)=591.102 temperature=292.916 | | Etotal =264.874 grad(E)=67.254 E(BOND)=203.960 E(ANGL)=344.374 | | E(DIHE)=0.000 E(IMPR)=89.414 E(VDW )=-288.574 E(ELEC)=-135.789 | | E(CDIH)=1.175 E(NOE )=34.362 E(PLAN)=15.953 | ------------------------------------------------------------------------------- NBONDS: found 62751 intra-atom interactions NBONDS: found 62699 intra-atom interactions NBONDS: found 62707 intra-atom interactions NBONDS: found 62634 intra-atom interactions NBONDS: found 62564 intra-atom interactions NBONDS: found 62513 intra-atom interactions NBONDS: found 62523 intra-atom interactions NBONDS: found 62467 intra-atom interactions --------------- step= 14250 at 7.12500 ps -------------------------------- | E(kin)+E(total)=881.571 E(kin)=630.776 temperature=312.576 | | Etotal =250.795 grad(E)=65.637 E(BOND)=197.055 E(ANGL)=327.356 | | E(DIHE)=0.000 E(IMPR)=94.698 E(VDW )=-286.223 E(ELEC)=-137.571 | | E(CDIH)=2.296 E(NOE )=37.147 E(PLAN)=16.037 | ------------------------------------------------------------------------------- NBONDS: found 62471 intra-atom interactions NBONDS: found 62490 intra-atom interactions NBONDS: found 62458 intra-atom interactions NBONDS: found 62482 intra-atom interactions NBONDS: found 62417 intra-atom interactions NBONDS: found 62446 intra-atom interactions NBONDS: found 62425 intra-atom interactions NBONDS: found 62412 intra-atom interactions NBONDS: found 62452 intra-atom interactions --------------- step= 14500 at 7.25000 ps -------------------------------- | E(kin)+E(total)=870.593 E(kin)=581.861 temperature=288.336 | | Etotal =288.733 grad(E)=67.687 E(BOND)=209.492 E(ANGL)=342.949 | | E(DIHE)=0.000 E(IMPR)=100.682 E(VDW )=-291.070 E(ELEC)=-131.640 | | E(CDIH)=0.129 E(NOE )=41.925 E(PLAN)=16.266 | ------------------------------------------------------------------------------- NBONDS: found 62560 intra-atom interactions NBONDS: found 62598 intra-atom interactions NBONDS: found 62657 intra-atom interactions NBONDS: found 62722 intra-atom interactions NBONDS: found 62817 intra-atom interactions NBONDS: found 62834 intra-atom interactions NBONDS: found 62839 intra-atom interactions NBONDS: found 62804 intra-atom interactions NBONDS: found 62776 intra-atom interactions --------------- step= 14750 at 7.37500 ps -------------------------------- | E(kin)+E(total)=873.607 E(kin)=600.898 temperature=297.770 | | Etotal =272.709 grad(E)=68.126 E(BOND)=216.358 E(ANGL)=333.247 | | E(DIHE)=0.000 E(IMPR)=103.591 E(VDW )=-293.859 E(ELEC)=-144.162 | | E(CDIH)=0.620 E(NOE )=41.740 E(PLAN)=15.174 | ------------------------------------------------------------------------------- NBONDS: found 62744 intra-atom interactions NBONDS: found 62679 intra-atom interactions NBONDS: found 62679 intra-atom interactions NBONDS: found 62635 intra-atom interactions NBONDS: found 62576 intra-atom interactions NBONDS: found 62571 intra-atom interactions NBONDS: found 62509 intra-atom interactions NBONDS: found 62534 intra-atom interactions --------------- step= 15000 at 7.50000 ps -------------------------------- | E(kin)+E(total)=884.743 E(kin)=625.334 temperature=309.879 | | Etotal =259.409 grad(E)=66.366 E(BOND)=209.260 E(ANGL)=332.851 | | E(DIHE)=0.000 E(IMPR)=95.351 E(VDW )=-290.748 E(ELEC)=-147.276 | | E(CDIH)=0.455 E(NOE )=41.288 E(PLAN)=18.227 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=879.781 E(kin)=605.440 temperature=300.021 | | Etotal =274.341 grad(E)=67.007 E(BOND)=208.838 E(ANGL)=341.183 | | E(DIHE)=0.000 E(IMPR)=92.968 E(VDW )=-290.900 E(ELEC)=-136.977 | | E(CDIH)=1.308 E(NOE )=41.803 E(PLAN)=16.118 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.972 E(kin)=12.438 temperature=6.164 | | Etotal =14.892 grad(E)=1.386 E(BOND)=9.382 E(ANGL)=11.703 | | E(DIHE)=0.000 E(IMPR)=6.414 E(VDW )=4.911 E(ELEC)=4.956 | | E(CDIH)=1.029 E(NOE )=5.257 E(PLAN)=2.264 | ------------------------------------------------------------------------------- --------------- averages for last 15000 steps ----------------------------- | E(kin)+E(total)=881.267 E(kin)=605.128 temperature=299.866 | | Etotal =276.139 grad(E)=65.964 E(BOND)=203.290 E(ANGL)=339.512 | | E(DIHE)=0.000 E(IMPR)=88.395 E(VDW )=-282.664 E(ELEC)=-132.882 | | E(CDIH)=1.724 E(NOE )=42.573 E(PLAN)=16.189 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 15000 steps ----------------------- | E(kin)+E(total)=18.657 E(kin)=14.053 temperature=6.964 | | Etotal =18.388 grad(E)=1.688 E(BOND)=10.842 E(ANGL)=13.152 | | E(DIHE)=0.000 E(IMPR)=7.150 E(VDW )=6.804 E(ELEC)=7.742 | | E(CDIH)=1.361 E(NOE )=6.028 E(PLAN)=2.318 | ------------------------------------------------------------------------------- NBONDS: found 62512 intra-atom interactions NBONDS: found 62529 intra-atom interactions NBONDS: found 62533 intra-atom interactions NBONDS: found 62500 intra-atom interactions NBONDS: found 62453 intra-atom interactions NBONDS: found 62353 intra-atom interactions NBONDS: found 62294 intra-atom interactions NBONDS: found 62224 intra-atom interactions --------------- step= 15250 at 7.62500 ps -------------------------------- | E(kin)+E(total)=872.362 E(kin)=617.318 temperature=305.907 | | Etotal =255.043 grad(E)=66.133 E(BOND)=206.025 E(ANGL)=329.926 | | E(DIHE)=0.000 E(IMPR)=86.331 E(VDW )=-282.529 E(ELEC)=-147.654 | | E(CDIH)=2.502 E(NOE )=44.917 E(PLAN)=15.525 | ------------------------------------------------------------------------------- NBONDS: found 62189 intra-atom interactions NBONDS: found 62082 intra-atom interactions NBONDS: found 61923 intra-atom interactions NBONDS: found 61828 intra-atom interactions NBONDS: found 61784 intra-atom interactions NBONDS: found 61751 intra-atom interactions NBONDS: found 61848 intra-atom interactions NBONDS: found 61818 intra-atom interactions --------------- step= 15500 at 7.75000 ps -------------------------------- | E(kin)+E(total)=887.291 E(kin)=598.135 temperature=296.401 | | Etotal =289.156 grad(E)=67.403 E(BOND)=208.332 E(ANGL)=351.832 | | E(DIHE)=0.000 E(IMPR)=92.257 E(VDW )=-290.045 E(ELEC)=-134.398 | | E(CDIH)=1.399 E(NOE )=42.143 E(PLAN)=17.636 | ------------------------------------------------------------------------------- NBONDS: found 61869 intra-atom interactions NBONDS: found 61831 intra-atom interactions NBONDS: found 61811 intra-atom interactions NBONDS: found 61764 intra-atom interactions NBONDS: found 61715 intra-atom interactions NBONDS: found 61676 intra-atom interactions NBONDS: found 61619 intra-atom interactions NBONDS: found 61532 intra-atom interactions --------------- step= 15750 at 7.87500 ps -------------------------------- | E(kin)+E(total)=882.846 E(kin)=614.829 temperature=304.674 | | Etotal =268.017 grad(E)=66.717 E(BOND)=198.965 E(ANGL)=353.888 | | E(DIHE)=0.000 E(IMPR)=82.177 E(VDW )=-281.670 E(ELEC)=-139.364 | | E(CDIH)=2.268 E(NOE )=36.162 E(PLAN)=15.593 | ------------------------------------------------------------------------------- NBONDS: found 61468 intra-atom interactions NBONDS: found 61408 intra-atom interactions NBONDS: found 61288 intra-atom interactions NBONDS: found 61233 intra-atom interactions NBONDS: found 61242 intra-atom interactions NBONDS: found 61167 intra-atom interactions NBONDS: found 61185 intra-atom interactions NBONDS: found 61130 intra-atom interactions NBONDS: found 61013 intra-atom interactions --------------- step= 16000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=897.443 E(kin)=607.471 temperature=301.027 | | Etotal =289.972 grad(E)=67.246 E(BOND)=219.731 E(ANGL)=339.598 | | E(DIHE)=0.000 E(IMPR)=78.335 E(VDW )=-280.148 E(ELEC)=-137.492 | | E(CDIH)=3.939 E(NOE )=48.390 E(PLAN)=17.621 | ------------------------------------------------------------------------------- NBONDS: found 60929 intra-atom interactions NBONDS: found 60815 intra-atom interactions NBONDS: found 60779 intra-atom interactions NBONDS: found 60726 intra-atom interactions NBONDS: found 60664 intra-atom interactions NBONDS: found 60649 intra-atom interactions NBONDS: found 60677 intra-atom interactions NBONDS: found 60676 intra-atom interactions --------------- step= 16250 at 8.12500 ps -------------------------------- | E(kin)+E(total)=896.594 E(kin)=592.273 temperature=293.496 | | Etotal =304.321 grad(E)=66.890 E(BOND)=220.072 E(ANGL)=330.028 | | E(DIHE)=0.000 E(IMPR)=106.031 E(VDW )=-282.275 E(ELEC)=-127.086 | | E(CDIH)=0.662 E(NOE )=39.787 E(PLAN)=17.101 | ------------------------------------------------------------------------------- NBONDS: found 60639 intra-atom interactions NBONDS: found 60732 intra-atom interactions NBONDS: found 60839 intra-atom interactions NBONDS: found 60914 intra-atom interactions NBONDS: found 61028 intra-atom interactions NBONDS: found 61088 intra-atom interactions NBONDS: found 61189 intra-atom interactions --------------- step= 16500 at 8.25000 ps -------------------------------- | E(kin)+E(total)=893.972 E(kin)=608.979 temperature=301.774 | | Etotal =284.994 grad(E)=67.439 E(BOND)=217.542 E(ANGL)=332.287 | | E(DIHE)=0.000 E(IMPR)=92.638 E(VDW )=-280.690 E(ELEC)=-135.898 | | E(CDIH)=1.701 E(NOE )=42.096 E(PLAN)=15.317 | ------------------------------------------------------------------------------- NBONDS: found 61248 intra-atom interactions NBONDS: found 61336 intra-atom interactions NBONDS: found 61425 intra-atom interactions NBONDS: found 61472 intra-atom interactions NBONDS: found 61449 intra-atom interactions NBONDS: found 61518 intra-atom interactions NBONDS: found 61532 intra-atom interactions --------------- step= 16750 at 8.37500 ps -------------------------------- | E(kin)+E(total)=875.750 E(kin)=630.900 temperature=312.637 | | Etotal =244.850 grad(E)=66.649 E(BOND)=205.785 E(ANGL)=328.325 | | E(DIHE)=0.000 E(IMPR)=84.565 E(VDW )=-294.279 E(ELEC)=-134.950 | | E(CDIH)=3.101 E(NOE )=38.623 E(PLAN)=13.681 | ------------------------------------------------------------------------------- NBONDS: found 61512 intra-atom interactions NBONDS: found 61579 intra-atom interactions NBONDS: found 61606 intra-atom interactions NBONDS: found 61621 intra-atom interactions NBONDS: found 61589 intra-atom interactions NBONDS: found 61650 intra-atom interactions NBONDS: found 61586 intra-atom interactions NBONDS: found 61618 intra-atom interactions --------------- step= 17000 at 8.50000 ps -------------------------------- | E(kin)+E(total)=893.398 E(kin)=598.295 temperature=296.481 | | Etotal =295.103 grad(E)=70.189 E(BOND)=231.421 E(ANGL)=341.794 | | E(DIHE)=0.000 E(IMPR)=91.766 E(VDW )=-286.881 E(ELEC)=-137.037 | | E(CDIH)=1.700 E(NOE )=37.339 E(PLAN)=15.001 | ------------------------------------------------------------------------------- NBONDS: found 61626 intra-atom interactions NBONDS: found 61712 intra-atom interactions NBONDS: found 61793 intra-atom interactions NBONDS: found 61863 intra-atom interactions NBONDS: found 61897 intra-atom interactions NBONDS: found 61868 intra-atom interactions NBONDS: found 61805 intra-atom interactions --------------- step= 17250 at 8.62500 ps -------------------------------- | E(kin)+E(total)=887.149 E(kin)=637.036 temperature=315.678 | | Etotal =250.113 grad(E)=65.016 E(BOND)=204.856 E(ANGL)=321.078 | | E(DIHE)=0.000 E(IMPR)=93.096 E(VDW )=-286.921 E(ELEC)=-141.584 | | E(CDIH)=1.666 E(NOE )=41.711 E(PLAN)=16.211 | ------------------------------------------------------------------------------- NBONDS: found 61788 intra-atom interactions NBONDS: found 61739 intra-atom interactions NBONDS: found 61617 intra-atom interactions NBONDS: found 61514 intra-atom interactions NBONDS: found 61401 intra-atom interactions NBONDS: found 61401 intra-atom interactions NBONDS: found 61412 intra-atom interactions NBONDS: found 61455 intra-atom interactions --------------- step= 17500 at 8.75000 ps -------------------------------- | E(kin)+E(total)=890.966 E(kin)=603.218 temperature=298.920 | | Etotal =287.748 grad(E)=67.969 E(BOND)=220.200 E(ANGL)=338.566 | | E(DIHE)=0.000 E(IMPR)=100.024 E(VDW )=-291.411 E(ELEC)=-142.275 | | E(CDIH)=7.037 E(NOE )=40.262 E(PLAN)=15.346 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=885.714 E(kin)=605.455 temperature=300.028 | | Etotal =280.259 grad(E)=67.607 E(BOND)=216.002 E(ANGL)=337.764 | | E(DIHE)=0.000 E(IMPR)=89.623 E(VDW )=-283.331 E(ELEC)=-138.962 | | E(CDIH)=1.348 E(NOE )=42.001 E(PLAN)=15.816 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=12.950 E(kin)=12.843 temperature=6.364 | | Etotal =17.846 grad(E)=1.446 E(BOND)=10.185 E(ANGL)=11.847 | | E(DIHE)=0.000 E(IMPR)=6.042 E(VDW )=4.537 E(ELEC)=5.376 | | E(CDIH)=0.999 E(NOE )=5.138 E(PLAN)=2.089 | ------------------------------------------------------------------------------- --------------- averages for last 17500 steps ----------------------------- | E(kin)+E(total)=881.902 E(kin)=605.175 temperature=299.889 | | Etotal =276.727 grad(E)=66.199 E(BOND)=205.106 E(ANGL)=339.262 | | E(DIHE)=0.000 E(IMPR)=88.571 E(VDW )=-282.760 E(ELEC)=-133.750 | | E(CDIH)=1.670 E(NOE )=42.492 E(PLAN)=16.136 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 17500 steps ----------------------- | E(kin)+E(total)=18.020 E(kin)=13.887 temperature=6.882 | | Etotal =18.368 grad(E)=1.753 E(BOND)=11.634 E(ANGL)=12.988 | | E(DIHE)=0.000 E(IMPR)=7.016 E(VDW )=6.533 E(ELEC)=7.748 | | E(CDIH)=1.322 E(NOE )=5.912 E(PLAN)=2.291 | ------------------------------------------------------------------------------- NBONDS: found 61506 intra-atom interactions NBONDS: found 61586 intra-atom interactions NBONDS: found 61593 intra-atom interactions NBONDS: found 61734 intra-atom interactions NBONDS: found 61770 intra-atom interactions NBONDS: found 61763 intra-atom interactions NBONDS: found 61762 intra-atom interactions --------------- step= 17750 at 8.87500 ps -------------------------------- | E(kin)+E(total)=882.460 E(kin)=599.717 temperature=297.185 | | Etotal =282.744 grad(E)=67.070 E(BOND)=211.460 E(ANGL)=353.544 | | E(DIHE)=0.000 E(IMPR)=97.125 E(VDW )=-290.122 E(ELEC)=-141.006 | | E(CDIH)=0.577 E(NOE )=36.167 E(PLAN)=14.999 | ------------------------------------------------------------------------------- NBONDS: found 61689 intra-atom interactions NBONDS: found 61731 intra-atom interactions NBONDS: found 61780 intra-atom interactions NBONDS: found 61801 intra-atom interactions NBONDS: found 61783 intra-atom interactions NBONDS: found 61775 intra-atom interactions --------------- step= 18000 at 9.00000 ps -------------------------------- | E(kin)+E(total)=880.276 E(kin)=615.521 temperature=305.017 | | Etotal =264.755 grad(E)=65.213 E(BOND)=211.519 E(ANGL)=352.255 | | E(DIHE)=0.000 E(IMPR)=80.778 E(VDW )=-287.198 E(ELEC)=-149.032 | | E(CDIH)=1.226 E(NOE )=39.932 E(PLAN)=15.274 | ------------------------------------------------------------------------------- NBONDS: found 61835 intra-atom interactions NBONDS: found 61863 intra-atom interactions NBONDS: found 61875 intra-atom interactions NBONDS: found 61975 intra-atom interactions NBONDS: found 62009 intra-atom interactions NBONDS: found 62036 intra-atom interactions NBONDS: found 62055 intra-atom interactions --------------- step= 18250 at 9.12500 ps -------------------------------- | E(kin)+E(total)=887.470 E(kin)=610.224 temperature=302.392 | | Etotal =277.246 grad(E)=68.987 E(BOND)=205.114 E(ANGL)=354.020 | | E(DIHE)=0.000 E(IMPR)=92.201 E(VDW )=-293.243 E(ELEC)=-143.958 | | E(CDIH)=4.209 E(NOE )=46.095 E(PLAN)=12.809 | ------------------------------------------------------------------------------- NBONDS: found 62082 intra-atom interactions NBONDS: found 62066 intra-atom interactions NBONDS: found 62020 intra-atom interactions NBONDS: found 61987 intra-atom interactions NBONDS: found 61952 intra-atom interactions NBONDS: found 61822 intra-atom interactions NBONDS: found 61728 intra-atom interactions --------------- step= 18500 at 9.25000 ps -------------------------------- | E(kin)+E(total)=861.571 E(kin)=613.870 temperature=304.199 | | Etotal =247.700 grad(E)=66.134 E(BOND)=203.410 E(ANGL)=346.423 | | E(DIHE)=0.000 E(IMPR)=89.278 E(VDW )=-294.084 E(ELEC)=-150.000 | | E(CDIH)=0.087 E(NOE )=34.957 E(PLAN)=17.629 | ------------------------------------------------------------------------------- NBONDS: found 61663 intra-atom interactions NBONDS: found 61637 intra-atom interactions NBONDS: found 61591 intra-atom interactions NBONDS: found 61626 intra-atom interactions NBONDS: found 61706 intra-atom interactions NBONDS: found 61723 intra-atom interactions NBONDS: found 61710 intra-atom interactions --------------- step= 18750 at 9.37500 ps -------------------------------- | E(kin)+E(total)=887.076 E(kin)=608.576 temperature=301.575 | | Etotal =278.500 grad(E)=68.011 E(BOND)=206.969 E(ANGL)=360.316 | | E(DIHE)=0.000 E(IMPR)=87.005 E(VDW )=-285.395 E(ELEC)=-145.959 | | E(CDIH)=1.250 E(NOE )=34.401 E(PLAN)=19.914 | ------------------------------------------------------------------------------- NBONDS: found 61711 intra-atom interactions NBONDS: found 61768 intra-atom interactions NBONDS: found 61865 intra-atom interactions NBONDS: found 61839 intra-atom interactions NBONDS: found 61775 intra-atom interactions NBONDS: found 61737 intra-atom interactions NBONDS: found 61734 intra-atom interactions --------------- step= 19000 at 9.50000 ps -------------------------------- | E(kin)+E(total)=883.355 E(kin)=625.513 temperature=309.968 | | Etotal =257.842 grad(E)=66.245 E(BOND)=205.535 E(ANGL)=346.830 | | E(DIHE)=0.000 E(IMPR)=77.468 E(VDW )=-289.694 E(ELEC)=-139.660 | | E(CDIH)=0.712 E(NOE )=39.270 E(PLAN)=17.381 | ------------------------------------------------------------------------------- NBONDS: found 61631 intra-atom interactions NBONDS: found 61641 intra-atom interactions NBONDS: found 61631 intra-atom interactions NBONDS: found 61648 intra-atom interactions NBONDS: found 61723 intra-atom interactions NBONDS: found 61790 intra-atom interactions NBONDS: found 61912 intra-atom interactions --------------- step= 19250 at 9.62500 ps -------------------------------- | E(kin)+E(total)=880.349 E(kin)=609.019 temperature=301.795 | | Etotal =271.330 grad(E)=67.014 E(BOND)=206.018 E(ANGL)=342.854 | | E(DIHE)=0.000 E(IMPR)=88.547 E(VDW )=-284.958 E(ELEC)=-135.517 | | E(CDIH)=2.195 E(NOE )=37.198 E(PLAN)=14.993 | ------------------------------------------------------------------------------- NBONDS: found 61958 intra-atom interactions NBONDS: found 61986 intra-atom interactions NBONDS: found 62045 intra-atom interactions NBONDS: found 62204 intra-atom interactions NBONDS: found 62390 intra-atom interactions NBONDS: found 62434 intra-atom interactions NBONDS: found 62587 intra-atom interactions NBONDS: found 62632 intra-atom interactions --------------- step= 19500 at 9.75000 ps -------------------------------- | E(kin)+E(total)=880.369 E(kin)=609.549 temperature=302.057 | | Etotal =270.819 grad(E)=66.745 E(BOND)=214.539 E(ANGL)=350.187 | | E(DIHE)=0.000 E(IMPR)=76.319 E(VDW )=-284.837 E(ELEC)=-149.040 | | E(CDIH)=2.142 E(NOE )=46.831 E(PLAN)=14.678 | ------------------------------------------------------------------------------- NBONDS: found 62666 intra-atom interactions NBONDS: found 62712 intra-atom interactions NBONDS: found 62691 intra-atom interactions NBONDS: found 62698 intra-atom interactions NBONDS: found 62707 intra-atom interactions NBONDS: found 62657 intra-atom interactions NBONDS: found 62510 intra-atom interactions --------------- step= 19750 at 9.87500 ps -------------------------------- | E(kin)+E(total)=893.980 E(kin)=618.160 temperature=306.324 | | Etotal =275.821 grad(E)=67.582 E(BOND)=213.358 E(ANGL)=334.887 | | E(DIHE)=0.000 E(IMPR)=86.725 E(VDW )=-275.910 E(ELEC)=-144.046 | | E(CDIH)=1.410 E(NOE )=43.995 E(PLAN)=15.402 | ------------------------------------------------------------------------------- NBONDS: found 62410 intra-atom interactions NBONDS: found 62377 intra-atom interactions NBONDS: found 62242 intra-atom interactions NBONDS: found 62182 intra-atom interactions NBONDS: found 62188 intra-atom interactions NBONDS: found 62107 intra-atom interactions NBONDS: found 62102 intra-atom interactions NBONDS: found 62079 intra-atom interactions NBONDS: found 62049 intra-atom interactions --------------- step= 20000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=882.640 E(kin)=592.775 temperature=293.745 | | Etotal =289.865 grad(E)=70.883 E(BOND)=223.464 E(ANGL)=346.241 | | E(DIHE)=0.000 E(IMPR)=93.075 E(VDW )=-283.633 E(ELEC)=-148.883 | | E(CDIH)=0.027 E(NOE )=40.562 E(PLAN)=19.012 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=880.673 E(kin)=605.505 temperature=300.053 | | Etotal =275.167 grad(E)=67.419 E(BOND)=212.879 E(ANGL)=346.189 | | E(DIHE)=0.000 E(IMPR)=89.170 E(VDW )=-286.232 E(ELEC)=-143.726 | | E(CDIH)=1.637 E(NOE )=39.657 E(PLAN)=15.593 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=7.802 E(kin)=12.294 temperature=6.092 | | Etotal =14.062 grad(E)=1.436 E(BOND)=9.454 E(ANGL)=12.050 | | E(DIHE)=0.000 E(IMPR)=6.434 E(VDW )=4.229 E(ELEC)=4.997 | | E(CDIH)=1.381 E(NOE )=5.101 E(PLAN)=1.839 | ------------------------------------------------------------------------------- --------------- averages for last 20000 steps ----------------------------- | E(kin)+E(total)=881.748 E(kin)=605.216 temperature=299.910 | | Etotal =276.532 grad(E)=66.351 E(BOND)=206.078 E(ANGL)=340.128 | | E(DIHE)=0.000 E(IMPR)=88.646 E(VDW )=-283.194 E(ELEC)=-134.997 | | E(CDIH)=1.666 E(NOE )=42.137 E(PLAN)=16.068 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 20000 steps ----------------------- | E(kin)+E(total)=17.085 E(kin)=13.699 temperature=6.788 | | Etotal =17.894 grad(E)=1.763 E(BOND)=11.671 E(ANGL)=13.077 | | E(DIHE)=0.000 E(IMPR)=6.948 E(VDW )=6.395 E(ELEC)=8.157 | | E(CDIH)=1.329 E(NOE )=5.892 E(PLAN)=2.246 | ------------------------------------------------------------------------------- NBONDS: found 62015 intra-atom interactions NBONDS: found 62025 intra-atom interactions NBONDS: found 62006 intra-atom interactions NBONDS: found 62006 intra-atom interactions NBONDS: found 62050 intra-atom interactions NBONDS: found 62020 intra-atom interactions NBONDS: found 62061 intra-atom interactions NBONDS: found 62073 intra-atom interactions --------------- step= 20250 at 10.12500 ps -------------------------------- | E(kin)+E(total)=874.886 E(kin)=614.446 temperature=304.484 | | Etotal =260.440 grad(E)=67.690 E(BOND)=198.692 E(ANGL)=342.887 | | E(DIHE)=0.000 E(IMPR)=86.224 E(VDW )=-292.598 E(ELEC)=-139.309 | | E(CDIH)=2.954 E(NOE )=46.591 E(PLAN)=14.999 | ------------------------------------------------------------------------------- NBONDS: found 62088 intra-atom interactions NBONDS: found 62138 intra-atom interactions NBONDS: found 62102 intra-atom interactions NBONDS: found 62074 intra-atom interactions NBONDS: found 62057 intra-atom interactions NBONDS: found 62005 intra-atom interactions NBONDS: found 62032 intra-atom interactions NBONDS: found 62005 intra-atom interactions --------------- step= 20500 at 10.25000 ps -------------------------------- | E(kin)+E(total)=892.310 E(kin)=593.174 temperature=293.942 | | Etotal =299.136 grad(E)=69.547 E(BOND)=214.658 E(ANGL)=351.355 | | E(DIHE)=0.000 E(IMPR)=98.404 E(VDW )=-289.502 E(ELEC)=-133.551 | | E(CDIH)=2.254 E(NOE )=41.564 E(PLAN)=13.953 | ------------------------------------------------------------------------------- NBONDS: found 62099 intra-atom interactions NBONDS: found 62094 intra-atom interactions NBONDS: found 62156 intra-atom interactions NBONDS: found 62244 intra-atom interactions NBONDS: found 62298 intra-atom interactions NBONDS: found 62330 intra-atom interactions NBONDS: found 62373 intra-atom interactions NBONDS: found 62382 intra-atom interactions --------------- step= 20750 at 10.37500 ps -------------------------------- | E(kin)+E(total)=866.221 E(kin)=606.215 temperature=300.405 | | Etotal =260.005 grad(E)=68.118 E(BOND)=226.010 E(ANGL)=325.009 | | E(DIHE)=0.000 E(IMPR)=86.646 E(VDW )=-287.629 E(ELEC)=-145.321 | | E(CDIH)=0.004 E(NOE )=39.689 E(PLAN)=15.598 | ------------------------------------------------------------------------------- NBONDS: found 62381 intra-atom interactions NBONDS: found 62353 intra-atom interactions NBONDS: found 62289 intra-atom interactions NBONDS: found 62201 intra-atom interactions NBONDS: found 62111 intra-atom interactions NBONDS: found 62022 intra-atom interactions --------------- step= 21000 at 10.50000 ps -------------------------------- | E(kin)+E(total)=887.182 E(kin)=618.132 temperature=306.310 | | Etotal =269.050 grad(E)=66.566 E(BOND)=225.250 E(ANGL)=332.204 | | E(DIHE)=0.000 E(IMPR)=86.317 E(VDW )=-291.827 E(ELEC)=-138.215 | | E(CDIH)=2.197 E(NOE )=31.986 E(PLAN)=21.137 | ------------------------------------------------------------------------------- NBONDS: found 62078 intra-atom interactions NBONDS: found 62111 intra-atom interactions NBONDS: found 62141 intra-atom interactions NBONDS: found 62140 intra-atom interactions NBONDS: found 62164 intra-atom interactions NBONDS: found 62157 intra-atom interactions NBONDS: found 62104 intra-atom interactions --------------- step= 21250 at 10.62500 ps -------------------------------- | E(kin)+E(total)=869.499 E(kin)=613.855 temperature=304.191 | | Etotal =255.644 grad(E)=66.426 E(BOND)=220.767 E(ANGL)=324.490 | | E(DIHE)=0.000 E(IMPR)=88.115 E(VDW )=-297.419 E(ELEC)=-138.856 | | E(CDIH)=2.155 E(NOE )=38.073 E(PLAN)=18.320 | ------------------------------------------------------------------------------- NBONDS: found 62083 intra-atom interactions NBONDS: found 62030 intra-atom interactions NBONDS: found 62043 intra-atom interactions NBONDS: found 61999 intra-atom interactions NBONDS: found 61996 intra-atom interactions NBONDS: found 62002 intra-atom interactions NBONDS: found 62030 intra-atom interactions NBONDS: found 61987 intra-atom interactions --------------- step= 21500 at 10.75000 ps -------------------------------- | E(kin)+E(total)=883.800 E(kin)=607.377 temperature=300.981 | | Etotal =276.423 grad(E)=69.098 E(BOND)=228.249 E(ANGL)=343.181 | | E(DIHE)=0.000 E(IMPR)=79.804 E(VDW )=-288.511 E(ELEC)=-132.268 | | E(CDIH)=0.345 E(NOE )=30.559 E(PLAN)=15.064 | ------------------------------------------------------------------------------- NBONDS: found 62017 intra-atom interactions NBONDS: found 61976 intra-atom interactions NBONDS: found 62000 intra-atom interactions NBONDS: found 61977 intra-atom interactions NBONDS: found 61948 intra-atom interactions NBONDS: found 61972 intra-atom interactions NBONDS: found 61980 intra-atom interactions NBONDS: found 61975 intra-atom interactions NBONDS: found 62054 intra-atom interactions --------------- step= 21750 at 10.87500 ps -------------------------------- | E(kin)+E(total)=888.000 E(kin)=599.714 temperature=297.183 | | Etotal =288.286 grad(E)=68.774 E(BOND)=226.546 E(ANGL)=339.406 | | E(DIHE)=0.000 E(IMPR)=80.739 E(VDW )=-285.284 E(ELEC)=-127.625 | | E(CDIH)=0.701 E(NOE )=39.429 E(PLAN)=14.374 | ------------------------------------------------------------------------------- NBONDS: found 62088 intra-atom interactions NBONDS: found 62075 intra-atom interactions NBONDS: found 62048 intra-atom interactions NBONDS: found 61961 intra-atom interactions NBONDS: found 61865 intra-atom interactions NBONDS: found 61761 intra-atom interactions --------------- step= 22000 at 11.00000 ps -------------------------------- | E(kin)+E(total)=896.426 E(kin)=591.663 temperature=293.194 | | Etotal =304.763 grad(E)=68.899 E(BOND)=227.189 E(ANGL)=356.224 | | E(DIHE)=0.000 E(IMPR)=91.045 E(VDW )=-293.328 E(ELEC)=-136.867 | | E(CDIH)=0.232 E(NOE )=43.243 E(PLAN)=17.025 | ------------------------------------------------------------------------------- NBONDS: found 61735 intra-atom interactions NBONDS: found 61635 intra-atom interactions NBONDS: found 61598 intra-atom interactions NBONDS: found 61534 intra-atom interactions NBONDS: found 61550 intra-atom interactions NBONDS: found 61547 intra-atom interactions NBONDS: found 61577 intra-atom interactions --------------- step= 22250 at 11.12500 ps -------------------------------- | E(kin)+E(total)=886.544 E(kin)=616.567 temperature=305.535 | | Etotal =269.977 grad(E)=67.579 E(BOND)=226.431 E(ANGL)=337.674 | | E(DIHE)=0.000 E(IMPR)=78.324 E(VDW )=-283.294 E(ELEC)=-146.477 | | E(CDIH)=1.182 E(NOE )=38.835 E(PLAN)=17.302 | ------------------------------------------------------------------------------- NBONDS: found 61683 intra-atom interactions NBONDS: found 61687 intra-atom interactions NBONDS: found 61738 intra-atom interactions NBONDS: found 61797 intra-atom interactions NBONDS: found 61782 intra-atom interactions NBONDS: found 61844 intra-atom interactions NBONDS: found 61802 intra-atom interactions --------------- step= 22500 at 11.25000 ps -------------------------------- | E(kin)+E(total)=865.681 E(kin)=598.964 temperature=296.812 | | Etotal =266.717 grad(E)=65.798 E(BOND)=223.240 E(ANGL)=328.955 | | E(DIHE)=0.000 E(IMPR)=87.104 E(VDW )=-286.467 E(ELEC)=-147.966 | | E(CDIH)=1.594 E(NOE )=44.127 E(PLAN)=16.130 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=879.149 E(kin)=605.555 temperature=300.078 | | Etotal =273.594 grad(E)=68.185 E(BOND)=216.053 E(ANGL)=341.699 | | E(DIHE)=0.000 E(IMPR)=88.659 E(VDW )=-288.411 E(ELEC)=-140.205 | | E(CDIH)=1.358 E(NOE )=38.883 E(PLAN)=15.559 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.833 E(kin)=13.060 temperature=6.472 | | Etotal =15.871 grad(E)=1.494 E(BOND)=10.296 E(ANGL)=11.513 | | E(DIHE)=0.000 E(IMPR)=6.189 E(VDW )=4.257 E(ELEC)=6.113 | | E(CDIH)=1.072 E(NOE )=4.980 E(PLAN)=2.252 | ------------------------------------------------------------------------------- --------------- averages for last 22500 steps ----------------------------- | E(kin)+E(total)=881.459 E(kin)=605.254 temperature=299.929 | | Etotal =276.206 grad(E)=66.555 E(BOND)=207.186 E(ANGL)=340.303 | | E(DIHE)=0.000 E(IMPR)=88.647 E(VDW )=-283.773 E(ELEC)=-135.576 | | E(CDIH)=1.632 E(NOE )=41.776 E(PLAN)=16.011 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 22500 steps ----------------------- | E(kin)+E(total)=16.459 E(kin)=13.629 temperature=6.754 | | Etotal =17.705 grad(E)=1.829 E(BOND)=11.945 E(ANGL)=12.922 | | E(DIHE)=0.000 E(IMPR)=6.868 E(VDW )=6.407 E(ELEC)=8.122 | | E(CDIH)=1.307 E(NOE )=5.887 E(PLAN)=2.253 | ------------------------------------------------------------------------------- NBONDS: found 61798 intra-atom interactions NBONDS: found 61763 intra-atom interactions NBONDS: found 61822 intra-atom interactions NBONDS: found 61857 intra-atom interactions NBONDS: found 61928 intra-atom interactions NBONDS: found 61984 intra-atom interactions NBONDS: found 61960 intra-atom interactions --------------- step= 22750 at 11.37500 ps -------------------------------- | E(kin)+E(total)=875.021 E(kin)=612.647 temperature=303.592 | | Etotal =262.374 grad(E)=67.078 E(BOND)=220.189 E(ANGL)=336.892 | | E(DIHE)=0.000 E(IMPR)=77.648 E(VDW )=-287.620 E(ELEC)=-150.262 | | E(CDIH)=0.481 E(NOE )=50.439 E(PLAN)=14.607 | ------------------------------------------------------------------------------- NBONDS: found 61978 intra-atom interactions NBONDS: found 61962 intra-atom interactions NBONDS: found 62022 intra-atom interactions NBONDS: found 61988 intra-atom interactions NBONDS: found 61953 intra-atom interactions NBONDS: found 61964 intra-atom interactions --------------- step= 23000 at 11.50000 ps -------------------------------- | E(kin)+E(total)=892.717 E(kin)=623.508 temperature=308.974 | | Etotal =269.210 grad(E)=68.483 E(BOND)=217.762 E(ANGL)=335.899 | | E(DIHE)=0.000 E(IMPR)=93.009 E(VDW )=-284.234 E(ELEC)=-142.100 | | E(CDIH)=0.711 E(NOE )=29.848 E(PLAN)=18.315 | ------------------------------------------------------------------------------- NBONDS: found 61986 intra-atom interactions NBONDS: found 61971 intra-atom interactions NBONDS: found 61916 intra-atom interactions NBONDS: found 61866 intra-atom interactions NBONDS: found 61793 intra-atom interactions NBONDS: found 61727 intra-atom interactions --------------- step= 23250 at 11.62500 ps -------------------------------- | E(kin)+E(total)=868.650 E(kin)=597.384 temperature=296.029 | | Etotal =271.266 grad(E)=67.028 E(BOND)=207.968 E(ANGL)=346.442 | | E(DIHE)=0.000 E(IMPR)=103.133 E(VDW )=-289.185 E(ELEC)=-152.010 | | E(CDIH)=1.611 E(NOE )=36.747 E(PLAN)=16.561 | ------------------------------------------------------------------------------- NBONDS: found 61592 intra-atom interactions NBONDS: found 61553 intra-atom interactions NBONDS: found 61536 intra-atom interactions NBONDS: found 61514 intra-atom interactions NBONDS: found 61567 intra-atom interactions NBONDS: found 61648 intra-atom interactions NBONDS: found 61735 intra-atom interactions --------------- step= 23500 at 11.75000 ps -------------------------------- | E(kin)+E(total)=873.065 E(kin)=590.728 temperature=292.730 | | Etotal =282.338 grad(E)=69.587 E(BOND)=226.134 E(ANGL)=351.238 | | E(DIHE)=0.000 E(IMPR)=80.680 E(VDW )=-285.544 E(ELEC)=-149.916 | | E(CDIH)=3.484 E(NOE )=38.087 E(PLAN)=18.174 | ------------------------------------------------------------------------------- NBONDS: found 61839 intra-atom interactions NBONDS: found 61959 intra-atom interactions NBONDS: found 62086 intra-atom interactions NBONDS: found 62231 intra-atom interactions NBONDS: found 62380 intra-atom interactions NBONDS: found 62478 intra-atom interactions --------------- step= 23750 at 11.87500 ps -------------------------------- | E(kin)+E(total)=877.554 E(kin)=620.161 temperature=307.316 | | Etotal =257.393 grad(E)=66.359 E(BOND)=204.215 E(ANGL)=349.328 | | E(DIHE)=0.000 E(IMPR)=81.172 E(VDW )=-284.788 E(ELEC)=-145.146 | | E(CDIH)=0.340 E(NOE )=34.620 E(PLAN)=17.652 | ------------------------------------------------------------------------------- NBONDS: found 62561 intra-atom interactions NBONDS: found 62558 intra-atom interactions NBONDS: found 62493 intra-atom interactions NBONDS: found 62524 intra-atom interactions NBONDS: found 62503 intra-atom interactions NBONDS: found 62511 intra-atom interactions --------------- step= 24000 at 12.00000 ps -------------------------------- | E(kin)+E(total)=869.619 E(kin)=608.969 temperature=301.770 | | Etotal =260.650 grad(E)=66.181 E(BOND)=216.334 E(ANGL)=336.313 | | E(DIHE)=0.000 E(IMPR)=81.532 E(VDW )=-287.696 E(ELEC)=-138.071 | | E(CDIH)=0.349 E(NOE )=34.998 E(PLAN)=16.893 | ------------------------------------------------------------------------------- NBONDS: found 62512 intra-atom interactions NBONDS: found 62473 intra-atom interactions NBONDS: found 62461 intra-atom interactions NBONDS: found 62489 intra-atom interactions NBONDS: found 62356 intra-atom interactions --------------- step= 24250 at 12.12500 ps -------------------------------- | E(kin)+E(total)=892.173 E(kin)=615.348 temperature=304.931 | | Etotal =276.825 grad(E)=69.713 E(BOND)=229.797 E(ANGL)=332.115 | | E(DIHE)=0.000 E(IMPR)=84.252 E(VDW )=-289.481 E(ELEC)=-132.749 | | E(CDIH)=0.825 E(NOE )=38.228 E(PLAN)=13.838 | ------------------------------------------------------------------------------- NBONDS: found 62204 intra-atom interactions NBONDS: found 62188 intra-atom interactions NBONDS: found 62163 intra-atom interactions NBONDS: found 62200 intra-atom interactions NBONDS: found 62227 intra-atom interactions NBONDS: found 62286 intra-atom interactions NBONDS: found 62259 intra-atom interactions --------------- step= 24500 at 12.25000 ps -------------------------------- | E(kin)+E(total)=884.169 E(kin)=585.417 temperature=290.099 | | Etotal =298.752 grad(E)=71.322 E(BOND)=238.058 E(ANGL)=340.508 | | E(DIHE)=0.000 E(IMPR)=102.319 E(VDW )=-282.807 E(ELEC)=-150.581 | | E(CDIH)=0.211 E(NOE )=33.353 E(PLAN)=17.690 | ------------------------------------------------------------------------------- NBONDS: found 62288 intra-atom interactions NBONDS: found 62242 intra-atom interactions NBONDS: found 62214 intra-atom interactions NBONDS: found 62193 intra-atom interactions NBONDS: found 62195 intra-atom interactions NBONDS: found 62134 intra-atom interactions --------------- step= 24750 at 12.37500 ps -------------------------------- | E(kin)+E(total)=895.897 E(kin)=621.266 temperature=307.863 | | Etotal =274.631 grad(E)=66.863 E(BOND)=196.865 E(ANGL)=352.341 | | E(DIHE)=0.000 E(IMPR)=96.168 E(VDW )=-283.608 E(ELEC)=-144.283 | | E(CDIH)=0.083 E(NOE )=37.939 E(PLAN)=19.125 | ------------------------------------------------------------------------------- NBONDS: found 62199 intra-atom interactions NBONDS: found 62145 intra-atom interactions NBONDS: found 62169 intra-atom interactions NBONDS: found 62112 intra-atom interactions NBONDS: found 62054 intra-atom interactions NBONDS: found 62008 intra-atom interactions NBONDS: found 61920 intra-atom interactions --------------- step= 25000 at 12.50000 ps -------------------------------- | E(kin)+E(total)=879.271 E(kin)=615.155 temperature=304.835 | | Etotal =264.116 grad(E)=67.053 E(BOND)=214.801 E(ANGL)=334.415 | | E(DIHE)=0.000 E(IMPR)=83.848 E(VDW )=-287.085 E(ELEC)=-140.422 | | E(CDIH)=1.752 E(NOE )=41.781 E(PLAN)=15.026 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=880.455 E(kin)=605.437 temperature=300.019 | | Etotal =275.018 grad(E)=67.782 E(BOND)=217.290 E(ANGL)=341.374 | | E(DIHE)=0.000 E(IMPR)=90.054 E(VDW )=-284.436 E(ELEC)=-144.837 | | E(CDIH)=1.182 E(NOE )=38.431 E(PLAN)=15.960 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.105 E(kin)=12.636 temperature=6.261 | | Etotal =15.729 grad(E)=1.399 E(BOND)=9.474 E(ANGL)=10.973 | | E(DIHE)=0.000 E(IMPR)=6.401 E(VDW )=3.511 E(ELEC)=6.200 | | E(CDIH)=1.040 E(NOE )=4.947 E(PLAN)=1.946 | ------------------------------------------------------------------------------- --------------- averages for last 25000 steps ----------------------------- | E(kin)+E(total)=881.359 E(kin)=605.272 temperature=299.938 | | Etotal =276.087 grad(E)=66.678 E(BOND)=208.197 E(ANGL)=340.410 | | E(DIHE)=0.000 E(IMPR)=88.788 E(VDW )=-283.839 E(ELEC)=-136.502 | | E(CDIH)=1.587 E(NOE )=41.441 E(PLAN)=16.006 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 25000 steps ----------------------- | E(kin)+E(total)=15.941 E(kin)=13.533 temperature=6.706 | | Etotal =17.521 grad(E)=1.828 E(BOND)=12.107 E(ANGL)=12.744 | | E(DIHE)=0.000 E(IMPR)=6.836 E(VDW )=6.182 E(ELEC)=8.422 | | E(CDIH)=1.290 E(NOE )=5.886 E(PLAN)=2.224 | ------------------------------------------------------------------------------- NBONDS: found 61863 intra-atom interactions NBONDS: found 61826 intra-atom interactions NBONDS: found 61831 intra-atom interactions NBONDS: found 61875 intra-atom interactions NBONDS: found 61954 intra-atom interactions NBONDS: found 61989 intra-atom interactions NBONDS: found 61991 intra-atom interactions NBONDS: found 61998 intra-atom interactions NBONDS: found 61984 intra-atom interactions --------------- step= 25250 at 12.62500 ps -------------------------------- | E(kin)+E(total)=877.061 E(kin)=611.957 temperature=303.250 | | Etotal =265.103 grad(E)=68.951 E(BOND)=222.929 E(ANGL)=330.874 | | E(DIHE)=0.000 E(IMPR)=88.525 E(VDW )=-289.496 E(ELEC)=-145.635 | | E(CDIH)=1.479 E(NOE )=42.272 E(PLAN)=14.154 | ------------------------------------------------------------------------------- NBONDS: found 61962 intra-atom interactions NBONDS: found 62023 intra-atom interactions NBONDS: found 62090 intra-atom interactions NBONDS: found 62121 intra-atom interactions NBONDS: found 62162 intra-atom interactions NBONDS: found 62184 intra-atom interactions NBONDS: found 62193 intra-atom interactions NBONDS: found 62182 intra-atom interactions --------------- step= 25500 at 12.75000 ps -------------------------------- | E(kin)+E(total)=873.819 E(kin)=602.501 temperature=298.565 | | Etotal =271.318 grad(E)=67.785 E(BOND)=204.306 E(ANGL)=340.495 | | E(DIHE)=0.000 E(IMPR)=97.608 E(VDW )=-290.863 E(ELEC)=-138.388 | | E(CDIH)=2.333 E(NOE )=41.834 E(PLAN)=13.993 | ------------------------------------------------------------------------------- NBONDS: found 62235 intra-atom interactions NBONDS: found 62286 intra-atom interactions NBONDS: found 62280 intra-atom interactions NBONDS: found 62259 intra-atom interactions NBONDS: found 62261 intra-atom interactions NBONDS: found 62238 intra-atom interactions NBONDS: found 62223 intra-atom interactions NBONDS: found 62224 intra-atom interactions NBONDS: found 62111 intra-atom interactions NBONDS: found 62040 intra-atom interactions --------------- step= 25750 at 12.87500 ps -------------------------------- | E(kin)+E(total)=863.726 E(kin)=620.600 temperature=307.533 | | Etotal =243.126 grad(E)=67.910 E(BOND)=215.868 E(ANGL)=326.614 | | E(DIHE)=0.000 E(IMPR)=86.486 E(VDW )=-284.701 E(ELEC)=-144.136 | | E(CDIH)=0.299 E(NOE )=30.680 E(PLAN)=12.016 | ------------------------------------------------------------------------------- NBONDS: found 62004 intra-atom interactions NBONDS: found 61920 intra-atom interactions NBONDS: found 61932 intra-atom interactions NBONDS: found 61935 intra-atom interactions NBONDS: found 61951 intra-atom interactions NBONDS: found 61964 intra-atom interactions NBONDS: found 62065 intra-atom interactions NBONDS: found 62145 intra-atom interactions --------------- step= 26000 at 13.00000 ps -------------------------------- | E(kin)+E(total)=902.670 E(kin)=612.576 temperature=303.557 | | Etotal =290.094 grad(E)=68.203 E(BOND)=223.005 E(ANGL)=348.710 | | E(DIHE)=0.000 E(IMPR)=85.998 E(VDW )=-287.625 E(ELEC)=-137.110 | | E(CDIH)=2.306 E(NOE )=41.406 E(PLAN)=13.404 | ------------------------------------------------------------------------------- NBONDS: found 62209 intra-atom interactions NBONDS: found 62240 intra-atom interactions NBONDS: found 62252 intra-atom interactions NBONDS: found 62195 intra-atom interactions NBONDS: found 62124 intra-atom interactions NBONDS: found 62143 intra-atom interactions NBONDS: found 62101 intra-atom interactions --------------- step= 26250 at 13.12500 ps -------------------------------- | E(kin)+E(total)=879.045 E(kin)=614.104 temperature=304.314 | | Etotal =264.941 grad(E)=68.142 E(BOND)=200.217 E(ANGL)=353.535 | | E(DIHE)=0.000 E(IMPR)=84.691 E(VDW )=-283.145 E(ELEC)=-137.405 | | E(CDIH)=0.084 E(NOE )=32.579 E(PLAN)=14.383 | ------------------------------------------------------------------------------- NBONDS: found 62118 intra-atom interactions NBONDS: found 62182 intra-atom interactions NBONDS: found 62154 intra-atom interactions NBONDS: found 62136 intra-atom interactions NBONDS: found 62072 intra-atom interactions --------------- step= 26500 at 13.25000 ps -------------------------------- | E(kin)+E(total)=884.750 E(kin)=611.821 temperature=303.183 | | Etotal =272.928 grad(E)=69.502 E(BOND)=223.279 E(ANGL)=329.011 | | E(DIHE)=0.000 E(IMPR)=87.197 E(VDW )=-280.643 E(ELEC)=-142.713 | | E(CDIH)=1.230 E(NOE )=42.800 E(PLAN)=12.767 | ------------------------------------------------------------------------------- NBONDS: found 62024 intra-atom interactions NBONDS: found 61991 intra-atom interactions NBONDS: found 61918 intra-atom interactions NBONDS: found 61909 intra-atom interactions NBONDS: found 61846 intra-atom interactions NBONDS: found 61750 intra-atom interactions NBONDS: found 61732 intra-atom interactions NBONDS: found 61646 intra-atom interactions --------------- step= 26750 at 13.37500 ps -------------------------------- | E(kin)+E(total)=887.827 E(kin)=616.353 temperature=305.429 | | Etotal =271.474 grad(E)=68.412 E(BOND)=202.369 E(ANGL)=344.098 | | E(DIHE)=0.000 E(IMPR)=92.471 E(VDW )=-286.859 E(ELEC)=-134.755 | | E(CDIH)=1.235 E(NOE )=37.308 E(PLAN)=15.606 | ------------------------------------------------------------------------------- NBONDS: found 61670 intra-atom interactions NBONDS: found 61662 intra-atom interactions NBONDS: found 61670 intra-atom interactions NBONDS: found 61621 intra-atom interactions NBONDS: found 61619 intra-atom interactions NBONDS: found 61615 intra-atom interactions NBONDS: found 61649 intra-atom interactions NBONDS: found 61611 intra-atom interactions --------------- step= 27000 at 13.50000 ps -------------------------------- | E(kin)+E(total)=874.590 E(kin)=604.031 temperature=299.322 | | Etotal =270.559 grad(E)=69.064 E(BOND)=203.962 E(ANGL)=351.487 | | E(DIHE)=0.000 E(IMPR)=85.115 E(VDW )=-295.178 E(ELEC)=-132.489 | | E(CDIH)=2.647 E(NOE )=39.248 E(PLAN)=15.766 | ------------------------------------------------------------------------------- NBONDS: found 61582 intra-atom interactions NBONDS: found 61598 intra-atom interactions NBONDS: found 61633 intra-atom interactions NBONDS: found 61702 intra-atom interactions NBONDS: found 61719 intra-atom interactions NBONDS: found 61737 intra-atom interactions NBONDS: found 61796 intra-atom interactions NBONDS: found 61782 intra-atom interactions --------------- step= 27250 at 13.62500 ps -------------------------------- | E(kin)+E(total)=893.841 E(kin)=606.031 temperature=300.314 | | Etotal =287.810 grad(E)=71.100 E(BOND)=239.421 E(ANGL)=335.042 | | E(DIHE)=0.000 E(IMPR)=87.130 E(VDW )=-290.247 E(ELEC)=-145.737 | | E(CDIH)=0.870 E(NOE )=45.476 E(PLAN)=15.853 | ------------------------------------------------------------------------------- NBONDS: found 61739 intra-atom interactions NBONDS: found 61699 intra-atom interactions NBONDS: found 61717 intra-atom interactions NBONDS: found 61698 intra-atom interactions NBONDS: found 61684 intra-atom interactions NBONDS: found 61773 intra-atom interactions NBONDS: found 61893 intra-atom interactions NBONDS: found 61930 intra-atom interactions --------------- step= 27500 at 13.75000 ps -------------------------------- | E(kin)+E(total)=882.784 E(kin)=609.325 temperature=301.946 | | Etotal =273.458 grad(E)=68.520 E(BOND)=229.485 E(ANGL)=334.390 | | E(DIHE)=0.000 E(IMPR)=90.924 E(VDW )=-293.117 E(ELEC)=-139.364 | | E(CDIH)=0.073 E(NOE )=34.731 E(PLAN)=16.337 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=882.333 E(kin)=605.472 temperature=300.037 | | Etotal =276.861 grad(E)=68.448 E(BOND)=215.547 E(ANGL)=344.747 | | E(DIHE)=0.000 E(IMPR)=89.998 E(VDW )=-287.409 E(ELEC)=-140.507 | | E(CDIH)=1.132 E(NOE )=38.033 E(PLAN)=15.320 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.453 E(kin)=12.468 temperature=6.178 | | Etotal =15.244 grad(E)=1.493 E(BOND)=9.842 E(ANGL)=11.852 | | E(DIHE)=0.000 E(IMPR)=6.041 E(VDW )=4.794 E(ELEC)=4.129 | | E(CDIH)=1.015 E(NOE )=4.934 E(PLAN)=1.696 | ------------------------------------------------------------------------------- --------------- averages for last 27500 steps ----------------------------- | E(kin)+E(total)=881.448 E(kin)=605.290 temperature=299.947 | | Etotal =276.157 grad(E)=66.839 E(BOND)=208.865 E(ANGL)=340.804 | | E(DIHE)=0.000 E(IMPR)=88.898 E(VDW )=-284.164 E(ELEC)=-136.866 | | E(CDIH)=1.546 E(NOE )=41.131 E(PLAN)=15.944 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 27500 steps ----------------------- | E(kin)+E(total)=15.466 E(kin)=13.440 temperature=6.660 | | Etotal =17.328 grad(E)=1.870 E(BOND)=12.105 E(ANGL)=12.727 | | E(DIHE)=0.000 E(IMPR)=6.776 E(VDW )=6.155 E(ELEC)=8.207 | | E(CDIH)=1.274 E(NOE )=5.888 E(PLAN)=2.190 | ------------------------------------------------------------------------------- NBONDS: found 61945 intra-atom interactions NBONDS: found 62024 intra-atom interactions NBONDS: found 62106 intra-atom interactions NBONDS: found 62165 intra-atom interactions NBONDS: found 62209 intra-atom interactions NBONDS: found 62277 intra-atom interactions NBONDS: found 62378 intra-atom interactions NBONDS: found 62367 intra-atom interactions --------------- step= 27750 at 13.87500 ps -------------------------------- | E(kin)+E(total)=884.341 E(kin)=594.842 temperature=294.769 | | Etotal =289.499 grad(E)=70.836 E(BOND)=223.777 E(ANGL)=340.290 | | E(DIHE)=0.000 E(IMPR)=100.997 E(VDW )=-291.096 E(ELEC)=-142.088 | | E(CDIH)=0.460 E(NOE )=45.989 E(PLAN)=11.171 | ------------------------------------------------------------------------------- NBONDS: found 62432 intra-atom interactions NBONDS: found 62440 intra-atom interactions NBONDS: found 62468 intra-atom interactions NBONDS: found 62533 intra-atom interactions NBONDS: found 62584 intra-atom interactions NBONDS: found 62643 intra-atom interactions NBONDS: found 62638 intra-atom interactions NBONDS: found 62662 intra-atom interactions NBONDS: found 62658 intra-atom interactions NBONDS: found 62651 intra-atom interactions --------------- step= 28000 at 14.00000 ps -------------------------------- | E(kin)+E(total)=865.795 E(kin)=603.217 temperature=298.919 | | Etotal =262.578 grad(E)=67.708 E(BOND)=219.531 E(ANGL)=337.960 | | E(DIHE)=0.000 E(IMPR)=84.115 E(VDW )=-288.659 E(ELEC)=-150.082 | | E(CDIH)=3.035 E(NOE )=42.923 E(PLAN)=13.755 | ------------------------------------------------------------------------------- NBONDS: found 62652 intra-atom interactions NBONDS: found 62641 intra-atom interactions NBONDS: found 62739 intra-atom interactions NBONDS: found 62841 intra-atom interactions NBONDS: found 62915 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.48 A apart NBONDS: found 62944 intra-atom interactions --------------- step= 28250 at 14.12500 ps -------------------------------- | E(kin)+E(total)=886.454 E(kin)=603.890 temperature=299.253 | | Etotal =282.565 grad(E)=69.130 E(BOND)=223.464 E(ANGL)=349.025 | | E(DIHE)=0.000 E(IMPR)=85.264 E(VDW )=-292.369 E(ELEC)=-146.780 | | E(CDIH)=0.372 E(NOE )=47.367 E(PLAN)=16.222 | ------------------------------------------------------------------------------- NBONDS: found 62918 intra-atom interactions NBONDS: found 62945 intra-atom interactions NBONDS: found 62905 intra-atom interactions NBONDS: found 62883 intra-atom interactions NBONDS: found 62862 intra-atom interactions NBONDS: found 62776 intra-atom interactions NBONDS: found 62785 intra-atom interactions NBONDS: found 62811 intra-atom interactions --------------- step= 28500 at 14.25000 ps -------------------------------- | E(kin)+E(total)=884.577 E(kin)=585.629 temperature=290.204 | | Etotal =298.948 grad(E)=68.085 E(BOND)=217.297 E(ANGL)=369.958 | | E(DIHE)=0.000 E(IMPR)=88.881 E(VDW )=-290.503 E(ELEC)=-151.279 | | E(CDIH)=2.043 E(NOE )=45.368 E(PLAN)=17.184 | ------------------------------------------------------------------------------- NBONDS: found 62646 intra-atom interactions NBONDS: found 62542 intra-atom interactions NBONDS: found 62511 intra-atom interactions NBONDS: found 62444 intra-atom interactions NBONDS: found 62383 intra-atom interactions NBONDS: found 62396 intra-atom interactions NBONDS: found 62430 intra-atom interactions --------------- step= 28750 at 14.37500 ps -------------------------------- | E(kin)+E(total)=876.229 E(kin)=604.026 temperature=299.320 | | Etotal =272.203 grad(E)=68.088 E(BOND)=216.755 E(ANGL)=351.590 | | E(DIHE)=0.000 E(IMPR)=86.693 E(VDW )=-286.270 E(ELEC)=-143.913 | | E(CDIH)=0.838 E(NOE )=30.989 E(PLAN)=15.520 | ------------------------------------------------------------------------------- NBONDS: found 62441 intra-atom interactions NBONDS: found 62480 intra-atom interactions NBONDS: found 62539 intra-atom interactions NBONDS: found 62533 intra-atom interactions NBONDS: found 62515 intra-atom interactions NBONDS: found 62478 intra-atom interactions NBONDS: found 62495 intra-atom interactions --------------- step= 29000 at 14.50000 ps -------------------------------- | E(kin)+E(total)=884.340 E(kin)=620.131 temperature=307.301 | | Etotal =264.209 grad(E)=65.882 E(BOND)=212.963 E(ANGL)=341.364 | | E(DIHE)=0.000 E(IMPR)=88.621 E(VDW )=-288.732 E(ELEC)=-140.761 | | E(CDIH)=1.182 E(NOE )=35.269 E(PLAN)=14.302 | ------------------------------------------------------------------------------- NBONDS: found 62481 intra-atom interactions NBONDS: found 62395 intra-atom interactions NBONDS: found 62310 intra-atom interactions NBONDS: found 62303 intra-atom interactions NBONDS: found 62310 intra-atom interactions NBONDS: found 62260 intra-atom interactions --------------- step= 29250 at 14.62500 ps -------------------------------- | E(kin)+E(total)=892.639 E(kin)=600.361 temperature=297.504 | | Etotal =292.277 grad(E)=68.959 E(BOND)=221.095 E(ANGL)=362.298 | | E(DIHE)=0.000 E(IMPR)=92.836 E(VDW )=-292.492 E(ELEC)=-139.755 | | E(CDIH)=0.591 E(NOE )=32.010 E(PLAN)=15.694 | ------------------------------------------------------------------------------- NBONDS: found 62182 intra-atom interactions NBONDS: found 62143 intra-atom interactions NBONDS: found 62113 intra-atom interactions NBONDS: found 62078 intra-atom interactions NBONDS: found 62006 intra-atom interactions NBONDS: found 61969 intra-atom interactions --------------- step= 29500 at 14.75000 ps -------------------------------- | E(kin)+E(total)=868.103 E(kin)=613.622 temperature=304.075 | | Etotal =254.481 grad(E)=66.437 E(BOND)=213.260 E(ANGL)=328.535 | | E(DIHE)=0.000 E(IMPR)=90.725 E(VDW )=-287.034 E(ELEC)=-149.776 | | E(CDIH)=2.562 E(NOE )=39.411 E(PLAN)=16.797 | ------------------------------------------------------------------------------- NBONDS: found 61927 intra-atom interactions NBONDS: found 61868 intra-atom interactions NBONDS: found 61809 intra-atom interactions NBONDS: found 61864 intra-atom interactions NBONDS: found 61876 intra-atom interactions --------------- step= 29750 at 14.87500 ps -------------------------------- | E(kin)+E(total)=891.637 E(kin)=599.244 temperature=296.950 | | Etotal =292.394 grad(E)=70.237 E(BOND)=215.468 E(ANGL)=362.654 | | E(DIHE)=0.000 E(IMPR)=97.166 E(VDW )=-282.378 E(ELEC)=-153.599 | | E(CDIH)=0.301 E(NOE )=36.392 E(PLAN)=16.389 | ------------------------------------------------------------------------------- NBONDS: found 61970 intra-atom interactions NBONDS: found 62104 intra-atom interactions NBONDS: found 62198 intra-atom interactions NBONDS: found 62342 intra-atom interactions NBONDS: found 62454 intra-atom interactions --------------- step= 30000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=873.311 E(kin)=595.322 temperature=295.007 | | Etotal =277.989 grad(E)=69.939 E(BOND)=219.508 E(ANGL)=353.762 | | E(DIHE)=0.000 E(IMPR)=90.676 E(VDW )=-287.063 E(ELEC)=-147.938 | | E(CDIH)=0.942 E(NOE )=35.661 E(PLAN)=12.441 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=881.460 E(kin)=605.508 temperature=300.055 | | Etotal =275.952 grad(E)=68.393 E(BOND)=214.648 E(ANGL)=350.666 | | E(DIHE)=0.000 E(IMPR)=91.897 E(VDW )=-288.866 E(ELEC)=-147.104 | | E(CDIH)=1.563 E(NOE )=37.531 E(PLAN)=15.618 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.506 E(kin)=12.323 temperature=6.106 | | Etotal =15.098 grad(E)=1.436 E(BOND)=9.292 E(ANGL)=11.176 | | E(DIHE)=0.000 E(IMPR)=6.446 E(VDW )=3.885 E(ELEC)=4.628 | | E(CDIH)=1.075 E(NOE )=5.213 E(PLAN)=2.099 | ------------------------------------------------------------------------------- --------------- averages for last 30000 steps ----------------------------- | E(kin)+E(total)=881.449 E(kin)=605.308 temperature=299.956 | | Etotal =276.140 grad(E)=66.968 E(BOND)=209.347 E(ANGL)=341.626 | | E(DIHE)=0.000 E(IMPR)=89.148 E(VDW )=-284.556 E(ELEC)=-137.719 | | E(CDIH)=1.547 E(NOE )=40.831 E(PLAN)=15.917 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 30000 steps ----------------------- | E(kin)+E(total)=15.060 E(kin)=13.351 temperature=6.616 | | Etotal =17.153 grad(E)=1.888 E(BOND)=12.003 E(ANGL)=12.896 | | E(DIHE)=0.000 E(IMPR)=6.800 E(VDW )=6.138 E(ELEC)=8.458 | | E(CDIH)=1.259 E(NOE )=5.919 E(PLAN)=2.185 | ------------------------------------------------------------------------------- NBONDS: found 62555 intra-atom interactions NBONDS: found 62675 intra-atom interactions NBONDS: found 62707 intra-atom interactions NBONDS: found 62819 intra-atom interactions NBONDS: found 62791 intra-atom interactions NBONDS: found 62696 intra-atom interactions --------------- step= 30250 at 15.12500 ps -------------------------------- | E(kin)+E(total)=878.748 E(kin)=604.923 temperature=299.765 | | Etotal =273.825 grad(E)=68.682 E(BOND)=217.526 E(ANGL)=341.728 | | E(DIHE)=0.000 E(IMPR)=88.364 E(VDW )=-284.284 E(ELEC)=-147.980 | | E(CDIH)=2.388 E(NOE )=41.896 E(PLAN)=14.187 | ------------------------------------------------------------------------------- NBONDS: found 62637 intra-atom interactions NBONDS: found 62515 intra-atom interactions NBONDS: found 62384 intra-atom interactions NBONDS: found 62336 intra-atom interactions NBONDS: found 62298 intra-atom interactions --------------- step= 30500 at 15.25000 ps -------------------------------- | E(kin)+E(total)=883.648 E(kin)=612.037 temperature=303.290 | | Etotal =271.611 grad(E)=66.844 E(BOND)=210.395 E(ANGL)=341.626 | | E(DIHE)=0.000 E(IMPR)=105.103 E(VDW )=-292.965 E(ELEC)=-144.860 | | E(CDIH)=2.689 E(NOE )=34.535 E(PLAN)=15.090 | ------------------------------------------------------------------------------- NBONDS: found 62324 intra-atom interactions NBONDS: found 62404 intra-atom interactions NBONDS: found 62611 intra-atom interactions NBONDS: found 62712 intra-atom interactions NBONDS: found 62786 intra-atom interactions NBONDS: found 62819 intra-atom interactions --------------- step= 30750 at 15.37500 ps -------------------------------- | E(kin)+E(total)=881.586 E(kin)=599.940 temperature=297.295 | | Etotal =281.646 grad(E)=67.290 E(BOND)=199.516 E(ANGL)=366.551 | | E(DIHE)=0.000 E(IMPR)=90.845 E(VDW )=-285.323 E(ELEC)=-148.117 | | E(CDIH)=0.082 E(NOE )=39.490 E(PLAN)=18.603 | ------------------------------------------------------------------------------- NBONDS: found 62862 intra-atom interactions NBONDS: found 62816 intra-atom interactions NBONDS: found 62779 intra-atom interactions NBONDS: found 62724 intra-atom interactions NBONDS: found 62618 intra-atom interactions --------------- step= 31000 at 15.50000 ps -------------------------------- | E(kin)+E(total)=871.799 E(kin)=608.849 temperature=301.710 | | Etotal =262.950 grad(E)=66.900 E(BOND)=203.407 E(ANGL)=347.021 | | E(DIHE)=0.000 E(IMPR)=91.999 E(VDW )=-283.867 E(ELEC)=-143.723 | | E(CDIH)=0.184 E(NOE )=32.984 E(PLAN)=14.944 | ------------------------------------------------------------------------------- NBONDS: found 62484 intra-atom interactions NBONDS: found 62454 intra-atom interactions NBONDS: found 62485 intra-atom interactions NBONDS: found 62554 intra-atom interactions NBONDS: found 62603 intra-atom interactions --------------- step= 31250 at 15.62500 ps -------------------------------- | E(kin)+E(total)=897.671 E(kin)=611.670 temperature=303.108 | | Etotal =286.001 grad(E)=69.220 E(BOND)=219.975 E(ANGL)=338.765 | | E(DIHE)=0.000 E(IMPR)=96.452 E(VDW )=-287.883 E(ELEC)=-144.103 | | E(CDIH)=3.471 E(NOE )=48.244 E(PLAN)=11.080 | ------------------------------------------------------------------------------- NBONDS: found 62645 intra-atom interactions NBONDS: found 62684 intra-atom interactions NBONDS: found 62642 intra-atom interactions NBONDS: found 62601 intra-atom interactions NBONDS: found 62599 intra-atom interactions --------------- step= 31500 at 15.75000 ps -------------------------------- | E(kin)+E(total)=883.395 E(kin)=620.092 temperature=307.282 | | Etotal =263.303 grad(E)=68.177 E(BOND)=197.088 E(ANGL)=351.318 | | E(DIHE)=0.000 E(IMPR)=86.532 E(VDW )=-281.062 E(ELEC)=-144.461 | | E(CDIH)=0.260 E(NOE )=37.229 E(PLAN)=16.398 | ------------------------------------------------------------------------------- NBONDS: found 62515 intra-atom interactions NBONDS: found 62364 intra-atom interactions NBONDS: found 62239 intra-atom interactions NBONDS: found 62139 intra-atom interactions NBONDS: found 62036 intra-atom interactions NBONDS: found 61961 intra-atom interactions NBONDS: found 61913 intra-atom interactions NBONDS: found 61966 intra-atom interactions NBONDS: found 61955 intra-atom interactions --------------- step= 31750 at 15.87500 ps -------------------------------- | E(kin)+E(total)=876.380 E(kin)=577.161 temperature=286.008 | | Etotal =299.218 grad(E)=67.897 E(BOND)=239.660 E(ANGL)=341.965 | | E(DIHE)=0.000 E(IMPR)=89.956 E(VDW )=-288.403 E(ELEC)=-143.391 | | E(CDIH)=0.754 E(NOE )=44.864 E(PLAN)=13.811 | ------------------------------------------------------------------------------- NBONDS: found 61981 intra-atom interactions NBONDS: found 61979 intra-atom interactions NBONDS: found 62002 intra-atom interactions NBONDS: found 61970 intra-atom interactions NBONDS: found 62014 intra-atom interactions NBONDS: found 62027 intra-atom interactions --------------- step= 32000 at 16.00000 ps -------------------------------- | E(kin)+E(total)=867.119 E(kin)=597.994 temperature=296.331 | | Etotal =269.125 grad(E)=66.493 E(BOND)=221.165 E(ANGL)=330.761 | | E(DIHE)=0.000 E(IMPR)=87.728 E(VDW )=-287.469 E(ELEC)=-140.574 | | E(CDIH)=1.263 E(NOE )=37.452 E(PLAN)=18.799 | ------------------------------------------------------------------------------- NBONDS: found 62059 intra-atom interactions NBONDS: found 62092 intra-atom interactions NBONDS: found 62121 intra-atom interactions NBONDS: found 62176 intra-atom interactions NBONDS: found 62187 intra-atom interactions NBONDS: found 62201 intra-atom interactions NBONDS: found 62167 intra-atom interactions --------------- step= 32250 at 16.12500 ps -------------------------------- | E(kin)+E(total)=877.875 E(kin)=606.152 temperature=300.374 | | Etotal =271.723 grad(E)=68.329 E(BOND)=238.607 E(ANGL)=331.733 | | E(DIHE)=0.000 E(IMPR)=86.211 E(VDW )=-284.232 E(ELEC)=-151.936 | | E(CDIH)=2.881 E(NOE )=31.347 E(PLAN)=17.111 | ------------------------------------------------------------------------------- NBONDS: found 62076 intra-atom interactions NBONDS: found 61940 intra-atom interactions NBONDS: found 61848 intra-atom interactions NBONDS: found 61854 intra-atom interactions NBONDS: found 61893 intra-atom interactions --------------- step= 32500 at 16.25000 ps -------------------------------- | E(kin)+E(total)=882.801 E(kin)=608.729 temperature=301.651 | | Etotal =274.072 grad(E)=69.032 E(BOND)=221.243 E(ANGL)=348.144 | | E(DIHE)=0.000 E(IMPR)=78.428 E(VDW )=-282.051 E(ELEC)=-140.895 | | E(CDIH)=1.788 E(NOE )=31.401 E(PLAN)=16.014 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=880.000 E(kin)=605.451 temperature=300.027 | | Etotal =274.548 grad(E)=67.637 E(BOND)=214.328 E(ANGL)=347.792 | | E(DIHE)=0.000 E(IMPR)=90.049 E(VDW )=-288.343 E(ELEC)=-145.354 | | E(CDIH)=1.278 E(NOE )=39.131 E(PLAN)=15.668 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.381 E(kin)=13.116 temperature=6.499 | | Etotal =15.040 grad(E)=1.464 E(BOND)=10.525 E(ANGL)=11.753 | | E(DIHE)=0.000 E(IMPR)=6.707 E(VDW )=4.207 E(ELEC)=3.759 | | E(CDIH)=0.947 E(NOE )=5.257 E(PLAN)=2.309 | ------------------------------------------------------------------------------- --------------- averages for last 32500 steps ----------------------------- | E(kin)+E(total)=881.337 E(kin)=605.319 temperature=299.961 | | Etotal =276.018 grad(E)=67.020 E(BOND)=209.730 E(ANGL)=342.100 | | E(DIHE)=0.000 E(IMPR)=89.217 E(VDW )=-284.847 E(ELEC)=-138.307 | | E(CDIH)=1.527 E(NOE )=40.700 E(PLAN)=15.898 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 32500 steps ----------------------- | E(kin)+E(total)=14.660 E(kin)=13.333 temperature=6.607 | | Etotal =17.005 grad(E)=1.867 E(BOND)=11.969 E(ANGL)=12.917 | | E(DIHE)=0.000 E(IMPR)=6.797 E(VDW )=6.096 E(ELEC)=8.442 | | E(CDIH)=1.239 E(NOE )=5.888 E(PLAN)=2.195 | ------------------------------------------------------------------------------- NBONDS: found 62061 intra-atom interactions NBONDS: found 62046 intra-atom interactions NBONDS: found 62163 intra-atom interactions NBONDS: found 62289 intra-atom interactions NBONDS: found 62381 intra-atom interactions NBONDS: found 62259 intra-atom interactions --------------- step= 32750 at 16.37500 ps -------------------------------- | E(kin)+E(total)=891.516 E(kin)=595.933 temperature=295.310 | | Etotal =295.583 grad(E)=67.660 E(BOND)=216.536 E(ANGL)=351.495 | | E(DIHE)=0.000 E(IMPR)=107.580 E(VDW )=-289.365 E(ELEC)=-150.075 | | E(CDIH)=4.837 E(NOE )=37.919 E(PLAN)=16.658 | ------------------------------------------------------------------------------- NBONDS: found 62237 intra-atom interactions NBONDS: found 62173 intra-atom interactions NBONDS: found 62040 intra-atom interactions NBONDS: found 61922 intra-atom interactions NBONDS: found 61869 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.47 A apart NBONDS: found 61847 intra-atom interactions --------------- step= 33000 at 16.50000 ps -------------------------------- | E(kin)+E(total)=880.385 E(kin)=622.764 temperature=308.606 | | Etotal =257.621 grad(E)=65.552 E(BOND)=200.155 E(ANGL)=350.697 | | E(DIHE)=0.000 E(IMPR)=82.493 E(VDW )=-291.906 E(ELEC)=-148.142 | | E(CDIH)=0.792 E(NOE )=45.787 E(PLAN)=17.745 | ------------------------------------------------------------------------------- NBONDS: found 61846 intra-atom interactions NBONDS: found 61825 intra-atom interactions NBONDS: found 61804 intra-atom interactions NBONDS: found 61878 intra-atom interactions NBONDS: found 61871 intra-atom interactions NBONDS: found 61837 intra-atom interactions NBONDS: found 61798 intra-atom interactions --------------- step= 33250 at 16.62500 ps -------------------------------- | E(kin)+E(total)=879.973 E(kin)=619.960 temperature=307.216 | | Etotal =260.014 grad(E)=66.630 E(BOND)=198.266 E(ANGL)=352.925 | | E(DIHE)=0.000 E(IMPR)=87.532 E(VDW )=-284.167 E(ELEC)=-147.300 | | E(CDIH)=2.512 E(NOE )=34.130 E(PLAN)=16.115 | ------------------------------------------------------------------------------- NBONDS: found 61793 intra-atom interactions NBONDS: found 61858 intra-atom interactions NBONDS: found 61889 intra-atom interactions NBONDS: found 61928 intra-atom interactions NBONDS: found 62026 intra-atom interactions NBONDS: found 62005 intra-atom interactions --------------- step= 33500 at 16.75000 ps -------------------------------- | E(kin)+E(total)=893.420 E(kin)=612.397 temperature=303.468 | | Etotal =281.024 grad(E)=66.244 E(BOND)=221.756 E(ANGL)=356.416 | | E(DIHE)=0.000 E(IMPR)=77.145 E(VDW )=-290.150 E(ELEC)=-147.651 | | E(CDIH)=2.282 E(NOE )=44.087 E(PLAN)=17.138 | ------------------------------------------------------------------------------- NBONDS: found 61921 intra-atom interactions NBONDS: found 61881 intra-atom interactions NBONDS: found 61743 intra-atom interactions NBONDS: found 61689 intra-atom interactions NBONDS: found 61610 intra-atom interactions NBONDS: found 61627 intra-atom interactions --------------- step= 33750 at 16.87500 ps -------------------------------- | E(kin)+E(total)=896.348 E(kin)=597.725 temperature=296.198 | | Etotal =298.622 grad(E)=70.068 E(BOND)=229.728 E(ANGL)=360.740 | | E(DIHE)=0.000 E(IMPR)=81.056 E(VDW )=-283.800 E(ELEC)=-142.247 | | E(CDIH)=4.194 E(NOE )=35.538 E(PLAN)=13.413 | ------------------------------------------------------------------------------- NBONDS: found 61651 intra-atom interactions NBONDS: found 61678 intra-atom interactions NBONDS: found 61764 intra-atom interactions NBONDS: found 61817 intra-atom interactions NBONDS: found 61859 intra-atom interactions NBONDS: found 61904 intra-atom interactions --------------- step= 34000 at 17.00000 ps -------------------------------- | E(kin)+E(total)=873.253 E(kin)=620.908 temperature=307.686 | | Etotal =252.345 grad(E)=66.721 E(BOND)=216.979 E(ANGL)=337.637 | | E(DIHE)=0.000 E(IMPR)=78.917 E(VDW )=-286.821 E(ELEC)=-152.625 | | E(CDIH)=3.316 E(NOE )=40.924 E(PLAN)=14.018 | ------------------------------------------------------------------------------- NBONDS: found 61916 intra-atom interactions NBONDS: found 61892 intra-atom interactions NBONDS: found 61929 intra-atom interactions NBONDS: found 61906 intra-atom interactions NBONDS: found 61964 intra-atom interactions NBONDS: found 61992 intra-atom interactions --------------- step= 34250 at 17.12500 ps -------------------------------- | E(kin)+E(total)=881.554 E(kin)=614.423 temperature=304.473 | | Etotal =267.131 grad(E)=67.279 E(BOND)=209.420 E(ANGL)=345.497 | | E(DIHE)=0.000 E(IMPR)=91.473 E(VDW )=-281.288 E(ELEC)=-154.447 | | E(CDIH)=2.114 E(NOE )=31.528 E(PLAN)=22.833 | ------------------------------------------------------------------------------- NBONDS: found 62086 intra-atom interactions NBONDS: found 62111 intra-atom interactions NBONDS: found 62156 intra-atom interactions NBONDS: found 62128 intra-atom interactions NBONDS: found 62113 intra-atom interactions NBONDS: found 62137 intra-atom interactions NBONDS: found 62146 intra-atom interactions --------------- step= 34500 at 17.25000 ps -------------------------------- | E(kin)+E(total)=867.010 E(kin)=599.428 temperature=297.042 | | Etotal =267.582 grad(E)=67.932 E(BOND)=220.193 E(ANGL)=337.518 | | E(DIHE)=0.000 E(IMPR)=88.757 E(VDW )=-283.856 E(ELEC)=-148.653 | | E(CDIH)=0.661 E(NOE )=35.659 E(PLAN)=17.303 | ------------------------------------------------------------------------------- NBONDS: found 62126 intra-atom interactions NBONDS: found 62171 intra-atom interactions NBONDS: found 62299 intra-atom interactions NBONDS: found 62226 intra-atom interactions NBONDS: found 62288 intra-atom interactions --------------- step= 34750 at 17.37500 ps -------------------------------- | E(kin)+E(total)=877.507 E(kin)=612.404 temperature=303.472 | | Etotal =265.104 grad(E)=66.894 E(BOND)=214.975 E(ANGL)=342.460 | | E(DIHE)=0.000 E(IMPR)=93.148 E(VDW )=-289.267 E(ELEC)=-150.861 | | E(CDIH)=1.800 E(NOE )=37.080 E(PLAN)=15.768 | ------------------------------------------------------------------------------- NBONDS: found 62313 intra-atom interactions NBONDS: found 62372 intra-atom interactions NBONDS: found 62438 intra-atom interactions NBONDS: found 62418 intra-atom interactions NBONDS: found 62498 intra-atom interactions NBONDS: found 62602 intra-atom interactions --------------- step= 35000 at 17.50000 ps -------------------------------- | E(kin)+E(total)=885.427 E(kin)=617.247 temperature=305.872 | | Etotal =268.180 grad(E)=67.452 E(BOND)=218.230 E(ANGL)=341.015 | | E(DIHE)=0.000 E(IMPR)=88.092 E(VDW )=-290.624 E(ELEC)=-143.545 | | E(CDIH)=0.298 E(NOE )=39.249 E(PLAN)=15.464 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=878.675 E(kin)=605.473 temperature=300.037 | | Etotal =273.203 grad(E)=67.594 E(BOND)=216.183 E(ANGL)=347.709 | | E(DIHE)=0.000 E(IMPR)=90.088 E(VDW )=-288.933 E(ELEC)=-148.246 | | E(CDIH)=1.740 E(NOE )=38.985 E(PLAN)=15.677 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.685 E(kin)=12.349 temperature=6.119 | | Etotal =15.266 grad(E)=1.444 E(BOND)=10.242 E(ANGL)=10.893 | | E(DIHE)=0.000 E(IMPR)=6.399 E(VDW )=3.806 E(ELEC)=4.988 | | E(CDIH)=1.178 E(NOE )=5.243 E(PLAN)=2.365 | ------------------------------------------------------------------------------- --------------- averages for last 35000 steps ----------------------------- | E(kin)+E(total)=881.147 E(kin)=605.330 temperature=299.967 | | Etotal =275.817 grad(E)=67.061 E(BOND)=210.191 E(ANGL)=342.501 | | E(DIHE)=0.000 E(IMPR)=89.279 E(VDW )=-285.139 E(ELEC)=-139.017 | | E(CDIH)=1.542 E(NOE )=40.578 E(PLAN)=15.882 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 35000 steps ----------------------- | E(kin)+E(total)=14.378 E(kin)=13.265 temperature=6.573 | | Etotal =16.902 grad(E)=1.846 E(BOND)=11.970 E(ANGL)=12.864 | | E(DIHE)=0.000 E(IMPR)=6.773 E(VDW )=6.054 E(ELEC)=8.631 | | E(CDIH)=1.236 E(NOE )=5.861 E(PLAN)=2.209 | ------------------------------------------------------------------------------- NBONDS: found 62639 intra-atom interactions NBONDS: found 62660 intra-atom interactions NBONDS: found 62697 intra-atom interactions NBONDS: found 62732 intra-atom interactions NBONDS: found 62685 intra-atom interactions NBONDS: found 62676 intra-atom interactions NBONDS: found 62668 intra-atom interactions --------------- step= 35250 at 17.62500 ps -------------------------------- | E(kin)+E(total)=866.412 E(kin)=618.493 temperature=306.489 | | Etotal =247.919 grad(E)=66.505 E(BOND)=200.219 E(ANGL)=344.674 | | E(DIHE)=0.000 E(IMPR)=84.811 E(VDW )=-292.874 E(ELEC)=-138.390 | | E(CDIH)=1.105 E(NOE )=34.255 E(PLAN)=14.119 | ------------------------------------------------------------------------------- NBONDS: found 62705 intra-atom interactions NBONDS: found 62698 intra-atom interactions NBONDS: found 62587 intra-atom interactions NBONDS: found 62619 intra-atom interactions NBONDS: found 62630 intra-atom interactions NBONDS: found 62616 intra-atom interactions NBONDS: found 62592 intra-atom interactions --------------- step= 35500 at 17.75000 ps -------------------------------- | E(kin)+E(total)=874.683 E(kin)=615.267 temperature=304.891 | | Etotal =259.416 grad(E)=64.903 E(BOND)=203.843 E(ANGL)=325.878 | | E(DIHE)=0.000 E(IMPR)=94.479 E(VDW )=-289.698 E(ELEC)=-140.165 | | E(CDIH)=0.092 E(NOE )=49.217 E(PLAN)=15.769 | ------------------------------------------------------------------------------- NBONDS: found 62567 intra-atom interactions NBONDS: found 62499 intra-atom interactions NBONDS: found 62464 intra-atom interactions NBONDS: found 62508 intra-atom interactions NBONDS: found 62569 intra-atom interactions NBONDS: found 62679 intra-atom interactions --------------- step= 35750 at 17.87500 ps -------------------------------- | E(kin)+E(total)=870.442 E(kin)=636.423 temperature=315.374 | | Etotal =234.020 grad(E)=65.073 E(BOND)=198.810 E(ANGL)=327.362 | | E(DIHE)=0.000 E(IMPR)=88.720 E(VDW )=-286.701 E(ELEC)=-150.443 | | E(CDIH)=1.986 E(NOE )=41.333 E(PLAN)=12.952 | ------------------------------------------------------------------------------- NBONDS: found 62697 intra-atom interactions NBONDS: found 62715 intra-atom interactions NBONDS: found 62724 intra-atom interactions NBONDS: found 62644 intra-atom interactions NBONDS: found 62477 intra-atom interactions NBONDS: found 62332 intra-atom interactions NBONDS: found 62190 intra-atom interactions --------------- step= 36000 at 18.00000 ps -------------------------------- | E(kin)+E(total)=880.725 E(kin)=602.377 temperature=298.503 | | Etotal =278.348 grad(E)=68.782 E(BOND)=216.655 E(ANGL)=339.758 | | E(DIHE)=0.000 E(IMPR)=98.437 E(VDW )=-290.683 E(ELEC)=-145.066 | | E(CDIH)=1.564 E(NOE )=46.912 E(PLAN)=10.771 | ------------------------------------------------------------------------------- NBONDS: found 62113 intra-atom interactions NBONDS: found 62045 intra-atom interactions NBONDS: found 61986 intra-atom interactions NBONDS: found 62059 intra-atom interactions NBONDS: found 62082 intra-atom interactions NBONDS: found 62234 intra-atom interactions --------------- step= 36250 at 18.12500 ps -------------------------------- | E(kin)+E(total)=881.662 E(kin)=617.094 temperature=305.796 | | Etotal =264.568 grad(E)=67.631 E(BOND)=202.537 E(ANGL)=347.214 | | E(DIHE)=0.000 E(IMPR)=89.210 E(VDW )=-284.677 E(ELEC)=-142.527 | | E(CDIH)=3.787 E(NOE )=34.847 E(PLAN)=14.176 | ------------------------------------------------------------------------------- NBONDS: found 62326 intra-atom interactions NBONDS: found 62410 intra-atom interactions NBONDS: found 62489 intra-atom interactions NBONDS: found 62459 intra-atom interactions NBONDS: found 62388 intra-atom interactions NBONDS: found 62265 intra-atom interactions --------------- step= 36500 at 18.25000 ps -------------------------------- | E(kin)+E(total)=877.544 E(kin)=618.426 temperature=306.456 | | Etotal =259.118 grad(E)=67.421 E(BOND)=219.012 E(ANGL)=318.181 | | E(DIHE)=0.000 E(IMPR)=91.626 E(VDW )=-288.171 E(ELEC)=-139.082 | | E(CDIH)=4.552 E(NOE )=36.675 E(PLAN)=16.325 | ------------------------------------------------------------------------------- NBONDS: found 62159 intra-atom interactions NBONDS: found 62036 intra-atom interactions NBONDS: found 62016 intra-atom interactions NBONDS: found 62008 intra-atom interactions NBONDS: found 62106 intra-atom interactions NBONDS: found 62144 intra-atom interactions --------------- step= 36750 at 18.37500 ps -------------------------------- | E(kin)+E(total)=878.243 E(kin)=600.487 temperature=297.566 | | Etotal =277.756 grad(E)=66.721 E(BOND)=229.321 E(ANGL)=335.352 | | E(DIHE)=0.000 E(IMPR)=94.160 E(VDW )=-291.104 E(ELEC)=-151.075 | | E(CDIH)=0.875 E(NOE )=40.972 E(PLAN)=19.255 | ------------------------------------------------------------------------------- NBONDS: found 62097 intra-atom interactions NBONDS: found 62086 intra-atom interactions NBONDS: found 62053 intra-atom interactions NBONDS: found 62070 intra-atom interactions NBONDS: found 62062 intra-atom interactions NBONDS: found 62036 intra-atom interactions --------------- step= 37000 at 18.50000 ps -------------------------------- | E(kin)+E(total)=888.229 E(kin)=625.390 temperature=309.907 | | Etotal =262.839 grad(E)=66.694 E(BOND)=211.731 E(ANGL)=346.465 | | E(DIHE)=0.000 E(IMPR)=88.730 E(VDW )=-285.853 E(ELEC)=-153.733 | | E(CDIH)=0.346 E(NOE )=41.042 E(PLAN)=14.112 | ------------------------------------------------------------------------------- NBONDS: found 61999 intra-atom interactions NBONDS: found 61954 intra-atom interactions NBONDS: found 61975 intra-atom interactions NBONDS: found 62001 intra-atom interactions NBONDS: found 62034 intra-atom interactions NBONDS: found 62009 intra-atom interactions NBONDS: found 62048 intra-atom interactions --------------- step= 37250 at 18.62500 ps -------------------------------- | E(kin)+E(total)=870.690 E(kin)=606.251 temperature=300.423 | | Etotal =264.439 grad(E)=66.443 E(BOND)=213.139 E(ANGL)=345.015 | | E(DIHE)=0.000 E(IMPR)=80.255 E(VDW )=-280.178 E(ELEC)=-151.145 | | E(CDIH)=0.527 E(NOE )=41.928 E(PLAN)=14.896 | ------------------------------------------------------------------------------- NBONDS: found 62036 intra-atom interactions NBONDS: found 62071 intra-atom interactions NBONDS: found 62075 intra-atom interactions NBONDS: found 62108 intra-atom interactions NBONDS: found 62146 intra-atom interactions NBONDS: found 62122 intra-atom interactions NBONDS: found 62120 intra-atom interactions --------------- step= 37500 at 18.75000 ps -------------------------------- | E(kin)+E(total)=883.319 E(kin)=597.445 temperature=296.059 | | Etotal =285.873 grad(E)=69.811 E(BOND)=217.987 E(ANGL)=352.939 | | E(DIHE)=0.000 E(IMPR)=95.002 E(VDW )=-297.868 E(ELEC)=-145.125 | | E(CDIH)=2.695 E(NOE )=42.201 E(PLAN)=18.041 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=878.014 E(kin)=605.491 temperature=300.046 | | Etotal =272.523 grad(E)=67.669 E(BOND)=213.618 E(ANGL)=344.810 | | E(DIHE)=0.000 E(IMPR)=91.272 E(VDW )=-288.842 E(ELEC)=-144.926 | | E(CDIH)=1.468 E(NOE )=39.599 E(PLAN)=15.524 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.836 E(kin)=12.536 temperature=6.212 | | Etotal =14.905 grad(E)=1.351 E(BOND)=10.101 E(ANGL)=11.683 | | E(DIHE)=0.000 E(IMPR)=6.079 E(VDW )=3.960 E(ELEC)=5.535 | | E(CDIH)=1.118 E(NOE )=5.632 E(PLAN)=2.161 | ------------------------------------------------------------------------------- --------------- averages for last 37500 steps ----------------------------- | E(kin)+E(total)=880.938 E(kin)=605.341 temperature=299.972 | | Etotal =275.597 grad(E)=67.101 E(BOND)=210.419 E(ANGL)=342.655 | | E(DIHE)=0.000 E(IMPR)=89.412 E(VDW )=-285.386 E(ELEC)=-139.411 | | E(CDIH)=1.537 E(NOE )=40.513 E(PLAN)=15.858 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 37500 steps ----------------------- | E(kin)+E(total)=14.098 E(kin)=13.218 temperature=6.550 | | Etotal =16.797 grad(E)=1.823 E(BOND)=11.886 E(ANGL)=12.802 | | E(DIHE)=0.000 E(IMPR)=6.748 E(VDW )=6.009 E(ELEC)=8.588 | | E(CDIH)=1.229 E(NOE )=5.851 E(PLAN)=2.207 | ------------------------------------------------------------------------------- NBONDS: found 62103 intra-atom interactions NBONDS: found 62124 intra-atom interactions NBONDS: found 62052 intra-atom interactions NBONDS: found 61979 intra-atom interactions NBONDS: found 61906 intra-atom interactions NBONDS: found 61801 intra-atom interactions NBONDS: found 61713 intra-atom interactions NBONDS: found 61633 intra-atom interactions --------------- step= 37750 at 18.87500 ps -------------------------------- | E(kin)+E(total)=884.303 E(kin)=617.895 temperature=306.193 | | Etotal =266.408 grad(E)=66.590 E(BOND)=216.929 E(ANGL)=333.405 | | E(DIHE)=0.000 E(IMPR)=85.033 E(VDW )=-286.358 E(ELEC)=-137.742 | | E(CDIH)=1.058 E(NOE )=38.683 E(PLAN)=15.401 | ------------------------------------------------------------------------------- NBONDS: found 61535 intra-atom interactions NBONDS: found 61524 intra-atom interactions NBONDS: found 61550 intra-atom interactions NBONDS: found 61557 intra-atom interactions NBONDS: found 61601 intra-atom interactions NBONDS: found 61618 intra-atom interactions NBONDS: found 61677 intra-atom interactions NBONDS: found 61601 intra-atom interactions --------------- step= 38000 at 19.00000 ps -------------------------------- | E(kin)+E(total)=869.478 E(kin)=593.895 temperature=294.300 | | Etotal =275.583 grad(E)=68.938 E(BOND)=232.244 E(ANGL)=332.015 | | E(DIHE)=0.000 E(IMPR)=88.134 E(VDW )=-286.455 E(ELEC)=-142.972 | | E(CDIH)=0.424 E(NOE )=35.050 E(PLAN)=17.143 | ------------------------------------------------------------------------------- NBONDS: found 61575 intra-atom interactions NBONDS: found 61647 intra-atom interactions NBONDS: found 61688 intra-atom interactions NBONDS: found 61730 intra-atom interactions NBONDS: found 61857 intra-atom interactions NBONDS: found 61952 intra-atom interactions NBONDS: found 61978 intra-atom interactions NBONDS: found 61959 intra-atom interactions --------------- step= 38250 at 19.12500 ps -------------------------------- | E(kin)+E(total)=866.319 E(kin)=613.328 temperature=303.930 | | Etotal =252.991 grad(E)=68.246 E(BOND)=193.063 E(ANGL)=346.863 | | E(DIHE)=0.000 E(IMPR)=101.143 E(VDW )=-285.029 E(ELEC)=-153.449 | | E(CDIH)=2.005 E(NOE )=32.999 E(PLAN)=15.397 | ------------------------------------------------------------------------------- NBONDS: found 61967 intra-atom interactions NBONDS: found 61981 intra-atom interactions NBONDS: found 62007 intra-atom interactions NBONDS: found 62079 intra-atom interactions NBONDS: found 62098 intra-atom interactions NBONDS: found 62109 intra-atom interactions NBONDS: found 62184 intra-atom interactions --------------- step= 38500 at 19.25000 ps -------------------------------- | E(kin)+E(total)=886.384 E(kin)=599.572 temperature=297.113 | | Etotal =286.812 grad(E)=70.219 E(BOND)=207.616 E(ANGL)=365.649 | | E(DIHE)=0.000 E(IMPR)=103.208 E(VDW )=-291.064 E(ELEC)=-142.387 | | E(CDIH)=0.690 E(NOE )=31.350 E(PLAN)=11.750 | ------------------------------------------------------------------------------- NBONDS: found 62219 intra-atom interactions NBONDS: found 62350 intra-atom interactions NBONDS: found 62409 intra-atom interactions NBONDS: found 62407 intra-atom interactions NBONDS: found 62427 intra-atom interactions NBONDS: found 62454 intra-atom interactions NBONDS: found 62473 intra-atom interactions --------------- step= 38750 at 19.37500 ps -------------------------------- | E(kin)+E(total)=878.031 E(kin)=611.698 temperature=303.122 | | Etotal =266.333 grad(E)=67.878 E(BOND)=219.364 E(ANGL)=322.871 | | E(DIHE)=0.000 E(IMPR)=93.817 E(VDW )=-284.502 E(ELEC)=-142.896 | | E(CDIH)=0.437 E(NOE )=43.098 E(PLAN)=14.144 | ------------------------------------------------------------------------------- NBONDS: found 62492 intra-atom interactions NBONDS: found 62513 intra-atom interactions NBONDS: found 62577 intra-atom interactions NBONDS: found 62609 intra-atom interactions NBONDS: found 62578 intra-atom interactions NBONDS: found 62515 intra-atom interactions NBONDS: found 62542 intra-atom interactions --------------- step= 39000 at 19.50000 ps -------------------------------- | E(kin)+E(total)=888.391 E(kin)=614.849 temperature=304.684 | | Etotal =273.541 grad(E)=67.923 E(BOND)=226.143 E(ANGL)=332.135 | | E(DIHE)=0.000 E(IMPR)=91.402 E(VDW )=-284.116 E(ELEC)=-146.295 | | E(CDIH)=0.743 E(NOE )=37.392 E(PLAN)=16.137 | ------------------------------------------------------------------------------- NBONDS: found 62554 intra-atom interactions NBONDS: found 62497 intra-atom interactions NBONDS: found 62510 intra-atom interactions NBONDS: found 62496 intra-atom interactions NBONDS: found 62442 intra-atom interactions NBONDS: found 62383 intra-atom interactions NBONDS: found 62415 intra-atom interactions NBONDS: found 62369 intra-atom interactions --------------- step= 39250 at 19.62500 ps -------------------------------- | E(kin)+E(total)=879.639 E(kin)=612.804 temperature=303.670 | | Etotal =266.835 grad(E)=68.749 E(BOND)=214.115 E(ANGL)=336.236 | | E(DIHE)=0.000 E(IMPR)=88.670 E(VDW )=-291.409 E(ELEC)=-142.433 | | E(CDIH)=0.153 E(NOE )=42.749 E(PLAN)=18.755 | ------------------------------------------------------------------------------- NBONDS: found 62373 intra-atom interactions NBONDS: found 62313 intra-atom interactions NBONDS: found 62312 intra-atom interactions NBONDS: found 62245 intra-atom interactions NBONDS: found 62279 intra-atom interactions NBONDS: found 62255 intra-atom interactions NBONDS: found 62244 intra-atom interactions --------------- step= 39500 at 19.75000 ps -------------------------------- | E(kin)+E(total)=869.016 E(kin)=608.044 temperature=301.312 | | Etotal =260.972 grad(E)=69.033 E(BOND)=216.509 E(ANGL)=337.977 | | E(DIHE)=0.000 E(IMPR)=86.539 E(VDW )=-290.509 E(ELEC)=-145.592 | | E(CDIH)=2.507 E(NOE )=37.649 E(PLAN)=15.892 | ------------------------------------------------------------------------------- NBONDS: found 62245 intra-atom interactions NBONDS: found 62233 intra-atom interactions NBONDS: found 62221 intra-atom interactions NBONDS: found 62177 intra-atom interactions NBONDS: found 62135 intra-atom interactions NBONDS: found 62215 intra-atom interactions --------------- step= 39750 at 19.87500 ps -------------------------------- | E(kin)+E(total)=876.508 E(kin)=617.681 temperature=306.087 | | Etotal =258.827 grad(E)=68.114 E(BOND)=216.424 E(ANGL)=333.721 | | E(DIHE)=0.000 E(IMPR)=87.759 E(VDW )=-289.234 E(ELEC)=-145.204 | | E(CDIH)=0.279 E(NOE )=39.984 E(PLAN)=15.099 | ------------------------------------------------------------------------------- NBONDS: found 62231 intra-atom interactions NBONDS: found 62231 intra-atom interactions NBONDS: found 62259 intra-atom interactions NBONDS: found 62219 intra-atom interactions NBONDS: found 62137 intra-atom interactions NBONDS: found 62166 intra-atom interactions --------------- step= 40000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=875.374 E(kin)=603.543 temperature=299.081 | | Etotal =271.831 grad(E)=69.554 E(BOND)=210.999 E(ANGL)=346.655 | | E(DIHE)=0.000 E(IMPR)=96.478 E(VDW )=-290.837 E(ELEC)=-148.997 | | E(CDIH)=1.639 E(NOE )=42.350 E(PLAN)=13.545 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=879.846 E(kin)=605.528 temperature=300.064 | | Etotal =274.319 grad(E)=68.985 E(BOND)=217.674 E(ANGL)=342.875 | | E(DIHE)=0.000 E(IMPR)=92.002 E(VDW )=-289.943 E(ELEC)=-144.378 | | E(CDIH)=1.254 E(NOE )=39.046 E(PLAN)=15.787 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.393 E(kin)=12.626 temperature=6.257 | | Etotal =15.368 grad(E)=1.466 E(BOND)=9.635 E(ANGL)=11.025 | | E(DIHE)=0.000 E(IMPR)=6.618 E(VDW )=4.324 E(ELEC)=4.673 | | E(CDIH)=0.970 E(NOE )=5.165 E(PLAN)=2.134 | ------------------------------------------------------------------------------- --------------- averages for last 40000 steps ----------------------------- | E(kin)+E(total)=880.870 E(kin)=605.353 temperature=299.978 | | Etotal =275.517 grad(E)=67.219 E(BOND)=210.873 E(ANGL)=342.669 | | E(DIHE)=0.000 E(IMPR)=89.574 E(VDW )=-285.671 E(ELEC)=-139.721 | | E(CDIH)=1.519 E(NOE )=40.421 E(PLAN)=15.854 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 40000 steps ----------------------- | E(kin)+E(total)=13.854 E(kin)=13.182 temperature=6.532 | | Etotal =16.714 grad(E)=1.860 E(BOND)=11.888 E(ANGL)=12.698 | | E(DIHE)=0.000 E(IMPR)=6.769 E(VDW )=6.019 E(ELEC)=8.482 | | E(CDIH)=1.216 E(NOE )=5.822 E(PLAN)=2.203 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.06403 -0.00481 0.02945 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 06:22:48 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 62230 intra-atom interactions NBONDS: found 62237 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-280.717 grad(E)=10.902 E(BOND)=14.457 E(ANGL)=118.804 | | E(DIHE)=0.000 E(IMPR)=12.871 E(VDW )=-298.374 E(ELEC)=-150.032 | | E(CDIH)=0.046 E(NOE )=7.738 E(PLAN)=13.774 | ------------------------------------------------------------------------------- NBONDS: found 62214 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-325.715 grad(E)=3.452 E(BOND)=5.941 E(ANGL)=84.513 | | E(DIHE)=0.000 E(IMPR)=11.733 E(VDW )=-300.431 E(ELEC)=-149.103 | | E(CDIH)=0.077 E(NOE )=8.648 E(PLAN)=12.907 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0001 ----------------------- | Etotal =-332.108 grad(E)=2.521 E(BOND)=5.497 E(ANGL)=81.648 | | E(DIHE)=0.000 E(IMPR)=10.829 E(VDW )=-300.176 E(ELEC)=-151.284 | | E(CDIH)=0.097 E(NOE )=9.229 E(PLAN)=12.052 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-334.256 grad(E)=1.472 E(BOND)=5.745 E(ANGL)=81.331 | | E(DIHE)=0.000 E(IMPR)=10.981 E(VDW )=-300.230 E(ELEC)=-153.176 | | E(CDIH)=0.063 E(NOE )=9.600 E(PLAN)=11.431 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =-336.203 grad(E)=1.063 E(BOND)=5.678 E(ANGL)=80.628 | | E(DIHE)=0.000 E(IMPR)=10.769 E(VDW )=-299.667 E(ELEC)=-155.245 | | E(CDIH)=0.128 E(NOE )=10.597 E(PLAN)=10.910 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-337.529 grad(E)=1.331 E(BOND)=5.600 E(ANGL)=81.101 | | E(DIHE)=0.000 E(IMPR)=10.830 E(VDW )=-299.484 E(ELEC)=-156.790 | | E(CDIH)=0.133 E(NOE )=10.250 E(PLAN)=10.832 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0001 ----------------------- | Etotal =-338.886 grad(E)=0.852 E(BOND)=5.450 E(ANGL)=80.859 | | E(DIHE)=0.000 E(IMPR)=11.112 E(VDW )=-299.335 E(ELEC)=-158.377 | | E(CDIH)=0.176 E(NOE )=10.291 E(PLAN)=10.937 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-339.888 grad(E)=0.927 E(BOND)=5.373 E(ANGL)=80.341 | | E(DIHE)=0.000 E(IMPR)=11.157 E(VDW )=-298.683 E(ELEC)=-159.944 | | E(CDIH)=0.202 E(NOE )=10.463 E(PLAN)=11.201 | ------------------------------------------------------------------------------- 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 $RMS_BOND set to 0.185735E-02 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 0.000000E+00 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.639 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 0.638548 (real) X-PLOR>evaluate ($v_angl=$violations) EVALUATE: symbol $V_ANGL set to 0.000000E+00 (real) X-PLOR>print threshold=15 dihedrals CODDIH: dihedral type-based parameters retrieved (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 15.000: 0 X-PLOR>evaluate ($rms_dihe=$result) EVALUATE: symbol $RMS_DIHE set to 0.000000E+00 (real) X-PLOR>evaluate ($v_dihe=$violations) EVALUATE: symbol $V_DIHE set to 0.000000E+00 (real) X-PLOR>print threshold=5 impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.325 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 0.325363 (real) X-PLOR>evaluate ($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 $RMS_NOE set to 0.106184E-01 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 0 RMS deviation= 0.064 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.638825E-01 (real) X-PLOR>evaluate ($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 5.3733, angle 80.3415, dihedral 0, improper 11.1568, NOE 10.4632, c-dihedral 0.201885, planar 11.2012, VdW -298.683, elec -159.944, total -339.888 RMSD: bond 1.857353E-03, angle 0.638548, dihedral 0, improper 0.325363, NOE 1.06184E-02, c-dihedral 6.388247E-02 Violations: bond 0, angle 0, dihedral 0, improper 0, NOE 0, c-dihedral 0 X-PLOR> X-PLOR>write coordinates output=refine.pdb end ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/refine.pdb opened. X-PLOR> X-PLOR>stop CSTACK: size= 200000 used= 227 current= 0 HEAP: maximum use= 134448 current use= 0 X-PLOR: total CPU time= 2812.6563 s X-PLOR: entry time at 06:22:17 17-Aug-96 X-PLOR: exit time at 07:09:35 17-Aug-96