X-PLOR: V3.840 user: on: Alpha/OSF at: 17-Aug-96 08:53:23 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=87473.5018615723 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 20:01:28 created by user: COOR>ATOM 1 P GUA A 1 4.455 -10.397 3.750 1.00 0.00 A COOR>ATOM 2 O1P GUA A 1 3.445 -11.347 4.280 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 61798 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-184.949 grad(E)=3.917 E(BOND)=8.782 E(ANGL)=89.402 | | E(DIHE)=0.000 E(IMPR)=13.433 E(VDW )=-255.753 E(ELEC)=-102.963 | | E(CDIH)=1.191 E(NOE )=49.759 E(PLAN)=11.200 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-198.435 grad(E)=2.049 E(BOND)=7.785 E(ANGL)=89.536 | | E(DIHE)=0.000 E(IMPR)=12.319 E(VDW )=-266.578 E(ELEC)=-106.339 | | E(CDIH)=0.980 E(NOE )=51.244 E(PLAN)=12.617 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =-206.807 grad(E)=3.031 E(BOND)=7.391 E(ANGL)=87.337 | | E(DIHE)=0.000 E(IMPR)=12.636 E(VDW )=-269.446 E(ELEC)=-109.796 | | E(CDIH)=0.861 E(NOE )=51.362 E(PLAN)=12.849 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-214.416 grad(E)=2.056 E(BOND)=7.567 E(ANGL)=85.245 | | E(DIHE)=0.000 E(IMPR)=12.354 E(VDW )=-271.545 E(ELEC)=-115.803 | | E(CDIH)=1.018 E(NOE )=53.402 E(PLAN)=13.345 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =-219.511 grad(E)=2.450 E(BOND)=7.811 E(ANGL)=85.604 | | E(DIHE)=0.000 E(IMPR)=12.454 E(VDW )=-273.067 E(ELEC)=-120.735 | | E(CDIH)=1.047 E(NOE )=53.793 E(PLAN)=13.581 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-224.168 grad(E)=1.987 E(BOND)=8.413 E(ANGL)=87.337 | | E(DIHE)=0.000 E(IMPR)=11.910 E(VDW )=-276.716 E(ELEC)=-126.525 | | E(CDIH)=0.912 E(NOE )=56.370 E(PLAN)=14.133 | ------------------------------------------------------------------------------- NBONDS: found 62069 intra-atom interactions --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =-227.948 grad(E)=1.825 E(BOND)=8.179 E(ANGL)=87.129 | | E(DIHE)=0.000 E(IMPR)=12.305 E(VDW )=-277.274 E(ELEC)=-131.248 | | E(CDIH)=1.076 E(NOE )=57.712 E(PLAN)=14.174 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-230.959 grad(E)=1.815 E(BOND)=8.403 E(ANGL)=88.061 | | E(DIHE)=0.000 E(IMPR)=12.110 E(VDW )=-278.748 E(ELEC)=-135.268 | | E(CDIH)=1.159 E(NOE )=58.952 E(PLAN)=14.372 | ------------------------------------------------------------------------------- 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= 0.132799202E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : -0.07908 0.00157 0.01916 velocity [A/ps] : 0.07536 0.23835 0.27273 ang. mom. [amu A/ps] : -2766.14433 -42221.58402 26877.31267 kin. ener. [Kcal/mol] : 1.10325 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.07908 0.00157 0.01916 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)=385.252 E(kin)=616.211 temperature=305.358 | | Etotal =-230.959 grad(E)=1.815 E(BOND)=8.403 E(ANGL)=88.061 | | E(DIHE)=0.000 E(IMPR)=12.110 E(VDW )=-278.748 E(ELEC)=-135.268 | | E(CDIH)=1.159 E(NOE )=58.952 E(PLAN)=14.372 | ------------------------------------------------------------------------------- NBONDS: found 62077 intra-atom interactions NBONDS: found 62057 intra-atom interactions NBONDS: found 62058 intra-atom interactions NBONDS: found 62098 intra-atom interactions NBONDS: found 62050 intra-atom interactions NBONDS: found 62056 intra-atom interactions NBONDS: found 62023 intra-atom interactions NBONDS: found 62028 intra-atom interactions NBONDS: found 61993 intra-atom interactions NBONDS: found 61948 intra-atom interactions WRITEC: CORD sets starting from step 200 are written every 200 steps WRITEC: where 677 atoms are "free" %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.43 A apart NBONDS: found 61996 intra-atom interactions NBONDS: found 62118 intra-atom interactions --------------- step= 250 at 0.12500 ps -------------------------------- | E(kin)+E(total)=981.612 E(kin)=566.904 temperature=280.925 | | Etotal =414.708 grad(E)=71.290 E(BOND)=220.977 E(ANGL)=365.939 | | E(DIHE)=0.000 E(IMPR)=91.818 E(VDW )=-262.815 E(ELEC)=-109.410 | | E(CDIH)=2.852 E(NOE )=88.595 E(PLAN)=16.753 | ------------------------------------------------------------------------------- NBONDS: found 62131 intra-atom interactions NBONDS: found 62132 intra-atom interactions NBONDS: found 62151 intra-atom interactions %atoms "A -14 -ADE -HO2'" and "A -15 -CYT -H5' " only 1.47 A apart NBONDS: found 62218 intra-atom interactions NBONDS: found 62254 intra-atom interactions %atoms "A -12 -URI -O5' " and "A -12 -URI -H6 " only 1.47 A apart NBONDS: found 62333 intra-atom interactions NBONDS: found 62380 intra-atom interactions %atoms "A -12 -URI -O5' " and "A -12 -URI -H6 " only 1.48 A apart NBONDS: found 62446 intra-atom interactions %atoms "A -12 -URI -O5' " and "A -12 -URI -H6 " only 1.49 A apart NBONDS: found 62495 intra-atom interactions NBONDS: found 62491 intra-atom interactions NBONDS: found 62490 intra-atom interactions %atoms "A -11 -ADE -H2' " and "A -12 -URI -O4' " only 1.43 A apart NBONDS: found 62548 intra-atom interactions --------------- step= 500 at 0.25000 ps -------------------------------- | E(kin)+E(total)=961.020 E(kin)=604.858 temperature=299.732 | | Etotal =356.162 grad(E)=66.202 E(BOND)=211.502 E(ANGL)=340.338 | | E(DIHE)=0.000 E(IMPR)=92.835 E(VDW )=-271.401 E(ELEC)=-125.951 | | E(CDIH)=3.818 E(NOE )=88.272 E(PLAN)=16.748 | ------------------------------------------------------------------------------- %atoms "A -11 -ADE -H2' " and "A -12 -URI -O4' " only 1.46 A apart %atoms "A -12 -URI -O5' " and "A -12 -URI -H6 " only 1.50 A apart NBONDS: found 62570 intra-atom interactions %atoms "A -11 -ADE -H2' " and "A -12 -URI -O4' " only 1.43 A apart NBONDS: found 62597 intra-atom interactions %atoms "A -11 -ADE -H2' " and "A -12 -URI -O4' " only 1.47 A apart %atoms "A -12 -URI -O5' " and "A -12 -URI -H6 " only 1.48 A apart NBONDS: found 62618 intra-atom interactions NBONDS: found 62684 intra-atom interactions NBONDS: found 62655 intra-atom interactions NBONDS: found 62678 intra-atom interactions NBONDS: found 62755 intra-atom interactions NBONDS: found 62843 intra-atom interactions NBONDS: found 62866 intra-atom interactions NBONDS: found 62888 intra-atom interactions --------------- step= 750 at 0.37500 ps -------------------------------- | E(kin)+E(total)=955.992 E(kin)=607.483 temperature=301.034 | | Etotal =348.508 grad(E)=66.980 E(BOND)=219.173 E(ANGL)=330.532 | | E(DIHE)=0.000 E(IMPR)=84.727 E(VDW )=-268.833 E(ELEC)=-132.793 | | E(CDIH)=3.450 E(NOE )=91.882 E(PLAN)=20.371 | ------------------------------------------------------------------------------- NBONDS: found 62991 intra-atom interactions NBONDS: found 63125 intra-atom interactions %atoms "A -11 -ADE -H2' " and "A -12 -URI -O4' " only 1.48 A apart NBONDS: found 63277 intra-atom interactions NBONDS: found 63330 intra-atom interactions NBONDS: found 63403 intra-atom interactions %atoms "A -8 -CYT -HO2'" and "A -9 -URI -H5' " only 1.46 A apart NBONDS: found 63421 intra-atom interactions NBONDS: found 63420 intra-atom interactions NBONDS: found 63417 intra-atom interactions --------------- step= 1000 at 0.50000 ps -------------------------------- | E(kin)+E(total)=956.310 E(kin)=589.265 temperature=292.006 | | Etotal =367.045 grad(E)=66.797 E(BOND)=216.800 E(ANGL)=344.783 | | E(DIHE)=0.000 E(IMPR)=90.093 E(VDW )=-261.609 E(ELEC)=-126.023 | | E(CDIH)=3.375 E(NOE )=86.651 E(PLAN)=12.974 | ------------------------------------------------------------------------------- NBONDS: found 63474 intra-atom interactions %atoms "A -11 -ADE -H2' " and "A -12 -URI -O4' " only 1.47 A apart NBONDS: found 63372 intra-atom interactions %atoms "A -11 -ADE -H2' " and "A -12 -URI -O4' " only 1.47 A apart NBONDS: found 63355 intra-atom interactions %atoms "A -11 -ADE -H2' " and "A -12 -URI -O4' " only 1.49 A apart %atoms "A -12 -URI -O5' " and "A -12 -URI -H6 " only 1.45 A apart NBONDS: found 63350 intra-atom interactions %atoms "A -11 -ADE -H2' " and "A -12 -URI -O4' " only 1.47 A apart %atoms "A -12 -URI -O5' " and "A -12 -URI -H6 " only 1.46 A apart NBONDS: found 63384 intra-atom interactions %atoms "A -12 -URI -O5' " and "A -12 -URI -H6 " only 1.41 A apart NBONDS: found 63378 intra-atom interactions %atoms "A -12 -URI -O5' " and "A -12 -URI -H6 " only 1.44 A apart NBONDS: found 63343 intra-atom interactions %atoms "A -12 -URI -O5' " and "A -12 -URI -H6 " only 1.41 A apart NBONDS: found 63388 intra-atom interactions --------------- step= 1250 at 0.62500 ps -------------------------------- | E(kin)+E(total)=978.276 E(kin)=602.224 temperature=298.427 | | Etotal =376.052 grad(E)=68.824 E(BOND)=229.404 E(ANGL)=335.523 | | E(DIHE)=0.000 E(IMPR)=97.160 E(VDW )=-264.267 E(ELEC)=-120.406 | | E(CDIH)=2.384 E(NOE )=84.214 E(PLAN)=12.040 | ------------------------------------------------------------------------------- %atoms "A -12 -URI -O5' " and "A -12 -URI -H6 " only 1.42 A apart NBONDS: found 63407 intra-atom interactions NBONDS: found 63431 intra-atom interactions NBONDS: found 63497 intra-atom interactions NBONDS: found 63519 intra-atom interactions NBONDS: found 63508 intra-atom interactions NBONDS: found 63552 intra-atom interactions NBONDS: found 63580 intra-atom interactions --------------- step= 1500 at 0.75000 ps -------------------------------- | E(kin)+E(total)=947.718 E(kin)=596.715 temperature=295.697 | | Etotal =351.003 grad(E)=70.470 E(BOND)=201.829 E(ANGL)=343.382 | | E(DIHE)=0.000 E(IMPR)=92.801 E(VDW )=-252.528 E(ELEC)=-119.679 | | E(CDIH)=3.482 E(NOE )=66.665 E(PLAN)=15.052 | ------------------------------------------------------------------------------- NBONDS: found 63543 intra-atom interactions NBONDS: found 63468 intra-atom interactions NBONDS: found 63438 intra-atom interactions NBONDS: found 63417 intra-atom interactions NBONDS: found 63383 intra-atom interactions NBONDS: found 63369 intra-atom interactions NBONDS: found 63338 intra-atom interactions --------------- step= 1750 at 0.87500 ps -------------------------------- | E(kin)+E(total)=924.809 E(kin)=603.377 temperature=298.999 | | Etotal =321.431 grad(E)=67.540 E(BOND)=208.676 E(ANGL)=325.339 | | E(DIHE)=0.000 E(IMPR)=86.965 E(VDW )=-276.885 E(ELEC)=-125.364 | | E(CDIH)=0.541 E(NOE )=86.383 E(PLAN)=15.777 | ------------------------------------------------------------------------------- %atoms "A -12 -URI -O5' " and "A -12 -URI -H6 " only 1.49 A apart NBONDS: found 63278 intra-atom interactions NBONDS: found 63219 intra-atom interactions NBONDS: found 63151 intra-atom interactions NBONDS: found 63223 intra-atom interactions NBONDS: found 63344 intra-atom interactions NBONDS: found 63480 intra-atom interactions NBONDS: found 63547 intra-atom interactions --------------- step= 2000 at 1.00000 ps -------------------------------- | E(kin)+E(total)=911.667 E(kin)=584.079 temperature=289.436 | | Etotal =327.587 grad(E)=67.912 E(BOND)=204.227 E(ANGL)=331.728 | | E(DIHE)=0.000 E(IMPR)=94.248 E(VDW )=-270.167 E(ELEC)=-124.118 | | E(CDIH)=3.812 E(NOE )=71.041 E(PLAN)=16.816 | ------------------------------------------------------------------------------- NBONDS: found 63629 intra-atom interactions NBONDS: found 63694 intra-atom interactions NBONDS: found 63801 intra-atom interactions NBONDS: found 63909 intra-atom interactions NBONDS: found 63969 intra-atom interactions NBONDS: found 64059 intra-atom interactions NBONDS: found 64168 intra-atom interactions NBONDS: found 64236 intra-atom interactions NBONDS: found 64245 intra-atom interactions NBONDS: found 64233 intra-atom interactions NBONDS: found 64236 intra-atom interactions --------------- step= 2250 at 1.12500 ps -------------------------------- | E(kin)+E(total)=919.029 E(kin)=615.305 temperature=304.909 | | Etotal =303.724 grad(E)=65.670 E(BOND)=189.551 E(ANGL)=338.152 | | E(DIHE)=0.000 E(IMPR)=87.058 E(VDW )=-268.213 E(ELEC)=-133.244 | | E(CDIH)=1.835 E(NOE )=71.524 E(PLAN)=17.061 | ------------------------------------------------------------------------------- %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.47 A apart NBONDS: found 64200 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.47 A apart NBONDS: found 64170 intra-atom interactions NBONDS: found 64113 intra-atom interactions NBONDS: found 64096 intra-atom interactions NBONDS: found 64175 intra-atom interactions NBONDS: found 64208 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.46 A apart NBONDS: found 64272 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.35 A apart NBONDS: found 64375 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.37 A apart NBONDS: found 64480 intra-atom interactions --------------- step= 2500 at 1.25000 ps -------------------------------- | E(kin)+E(total)=913.443 E(kin)=595.533 temperature=295.111 | | Etotal =317.911 grad(E)=65.095 E(BOND)=206.719 E(ANGL)=339.205 | | E(DIHE)=0.000 E(IMPR)=87.540 E(VDW )=-263.148 E(ELEC)=-133.145 | | E(CDIH)=2.042 E(NOE )=63.141 E(PLAN)=15.556 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=942.698 E(kin)=603.520 temperature=299.069 | | Etotal =339.178 grad(E)=66.755 E(BOND)=204.892 E(ANGL)=335.204 | | E(DIHE)=0.000 E(IMPR)=89.369 E(VDW )=-265.899 E(ELEC)=-123.463 | | E(CDIH)=2.804 E(NOE )=79.499 E(PLAN)=16.771 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=42.748 E(kin)=21.804 temperature=10.805 | | Etotal =33.033 grad(E)=1.988 E(BOND)=12.130 E(ANGL)=16.193 | | E(DIHE)=0.000 E(IMPR)=6.808 E(VDW )=5.892 E(ELEC)=6.146 | | E(CDIH)=1.574 E(NOE )=8.763 E(PLAN)=2.894 | ------------------------------------------------------------------------------- %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.48 A apart NBONDS: found 64658 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.47 A apart NBONDS: found 64660 intra-atom interactions NBONDS: found 64689 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.41 A apart NBONDS: found 64802 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.36 A apart NBONDS: found 64838 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.46 A apart NBONDS: found 64885 intra-atom interactions NBONDS: found 64938 intra-atom interactions NBONDS: found 64985 intra-atom interactions NBONDS: found 65040 intra-atom interactions NBONDS: found 65030 intra-atom interactions --------------- step= 2750 at 1.37500 ps -------------------------------- | E(kin)+E(total)=912.126 E(kin)=615.020 temperature=304.768 | | Etotal =297.106 grad(E)=68.257 E(BOND)=204.556 E(ANGL)=311.994 | | E(DIHE)=0.000 E(IMPR)=98.314 E(VDW )=-268.997 E(ELEC)=-133.723 | | E(CDIH)=0.594 E(NOE )=69.608 E(PLAN)=14.761 | ------------------------------------------------------------------------------- NBONDS: found 64991 intra-atom interactions NBONDS: found 65036 intra-atom interactions NBONDS: found 65074 intra-atom interactions NBONDS: found 65071 intra-atom interactions NBONDS: found 65005 intra-atom interactions NBONDS: found 65010 intra-atom interactions NBONDS: found 65032 intra-atom interactions NBONDS: found 65071 intra-atom interactions NBONDS: found 65103 intra-atom interactions NBONDS: found 65135 intra-atom interactions NBONDS: found 65168 intra-atom interactions --------------- step= 3000 at 1.50000 ps -------------------------------- | E(kin)+E(total)=924.020 E(kin)=605.474 temperature=300.038 | | Etotal =318.546 grad(E)=65.937 E(BOND)=195.069 E(ANGL)=326.005 | | E(DIHE)=0.000 E(IMPR)=101.672 E(VDW )=-266.138 E(ELEC)=-127.716 | | E(CDIH)=2.569 E(NOE )=70.562 E(PLAN)=16.523 | ------------------------------------------------------------------------------- NBONDS: found 65172 intra-atom interactions NBONDS: found 65194 intra-atom interactions NBONDS: found 65242 intra-atom interactions NBONDS: found 65250 intra-atom interactions NBONDS: found 65298 intra-atom interactions NBONDS: found 65322 intra-atom interactions NBONDS: found 65255 intra-atom interactions NBONDS: found 65271 intra-atom interactions NBONDS: found 65211 intra-atom interactions --------------- step= 3250 at 1.62500 ps -------------------------------- | E(kin)+E(total)=903.775 E(kin)=598.847 temperature=296.754 | | Etotal =304.928 grad(E)=66.076 E(BOND)=202.580 E(ANGL)=313.809 | | E(DIHE)=0.000 E(IMPR)=96.305 E(VDW )=-259.075 E(ELEC)=-141.229 | | E(CDIH)=2.235 E(NOE )=75.206 E(PLAN)=15.097 | ------------------------------------------------------------------------------- NBONDS: found 65161 intra-atom interactions NBONDS: found 65129 intra-atom interactions NBONDS: found 65093 intra-atom interactions NBONDS: found 65078 intra-atom interactions NBONDS: found 65026 intra-atom interactions NBONDS: found 65002 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -12 -URI -O4 " only 1.45 A apart NBONDS: found 64951 intra-atom interactions NBONDS: found 64953 intra-atom interactions --------------- step= 3500 at 1.75000 ps -------------------------------- | E(kin)+E(total)=907.778 E(kin)=610.747 temperature=302.651 | | Etotal =297.031 grad(E)=69.477 E(BOND)=193.150 E(ANGL)=329.592 | | E(DIHE)=0.000 E(IMPR)=91.096 E(VDW )=-267.801 E(ELEC)=-142.024 | | E(CDIH)=2.845 E(NOE )=69.993 E(PLAN)=20.180 | ------------------------------------------------------------------------------- NBONDS: found 64927 intra-atom interactions NBONDS: found 64900 intra-atom interactions NBONDS: found 64917 intra-atom interactions NBONDS: found 64940 intra-atom interactions NBONDS: found 64923 intra-atom interactions NBONDS: found 64943 intra-atom interactions NBONDS: found 64843 intra-atom interactions NBONDS: found 64822 intra-atom interactions --------------- step= 3750 at 1.87500 ps -------------------------------- | E(kin)+E(total)=904.718 E(kin)=603.388 temperature=299.004 | | Etotal =301.329 grad(E)=65.846 E(BOND)=215.698 E(ANGL)=322.702 | | E(DIHE)=0.000 E(IMPR)=85.416 E(VDW )=-273.005 E(ELEC)=-138.758 | | E(CDIH)=2.686 E(NOE )=68.821 E(PLAN)=17.770 | ------------------------------------------------------------------------------- NBONDS: found 64832 intra-atom interactions NBONDS: found 64727 intra-atom interactions NBONDS: found 64710 intra-atom interactions NBONDS: found 64558 intra-atom interactions NBONDS: found 64547 intra-atom interactions NBONDS: found 64558 intra-atom interactions NBONDS: found 64575 intra-atom interactions --------------- step= 4000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=948.492 E(kin)=603.807 temperature=299.212 | | Etotal =344.684 grad(E)=65.964 E(BOND)=199.946 E(ANGL)=361.606 | | E(DIHE)=0.000 E(IMPR)=92.547 E(VDW )=-275.103 E(ELEC)=-130.376 | | E(CDIH)=1.118 E(NOE )=78.201 E(PLAN)=16.745 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.44 A apart NBONDS: found 64588 intra-atom interactions NBONDS: found 64643 intra-atom interactions NBONDS: found 64696 intra-atom interactions NBONDS: found 64781 intra-atom interactions NBONDS: found 64815 intra-atom interactions NBONDS: found 64990 intra-atom interactions NBONDS: found 65089 intra-atom interactions --------------- step= 4250 at 2.12500 ps -------------------------------- | E(kin)+E(total)=953.171 E(kin)=598.727 temperature=296.694 | | Etotal =354.444 grad(E)=68.285 E(BOND)=193.823 E(ANGL)=362.895 | | E(DIHE)=0.000 E(IMPR)=98.278 E(VDW )=-269.449 E(ELEC)=-134.682 | | E(CDIH)=1.494 E(NOE )=84.384 E(PLAN)=17.701 | ------------------------------------------------------------------------------- NBONDS: found 65221 intra-atom interactions NBONDS: found 65268 intra-atom interactions NBONDS: found 65326 intra-atom interactions NBONDS: found 65324 intra-atom interactions NBONDS: found 65289 intra-atom interactions NBONDS: found 65210 intra-atom interactions NBONDS: found 65140 intra-atom interactions NBONDS: found 65097 intra-atom interactions NBONDS: found 65031 intra-atom interactions --------------- step= 4500 at 2.25000 ps -------------------------------- | E(kin)+E(total)=947.826 E(kin)=607.236 temperature=300.911 | | Etotal =340.590 grad(E)=67.313 E(BOND)=215.700 E(ANGL)=335.817 | | E(DIHE)=0.000 E(IMPR)=91.897 E(VDW )=-274.777 E(ELEC)=-121.139 | | E(CDIH)=1.877 E(NOE )=76.033 E(PLAN)=15.182 | ------------------------------------------------------------------------------- NBONDS: found 64962 intra-atom interactions NBONDS: found 64963 intra-atom interactions NBONDS: found 65004 intra-atom interactions NBONDS: found 64944 intra-atom interactions NBONDS: found 64882 intra-atom interactions NBONDS: found 64823 intra-atom interactions NBONDS: found 64785 intra-atom interactions NBONDS: found 64785 intra-atom interactions NBONDS: found 64795 intra-atom interactions --------------- step= 4750 at 2.37500 ps -------------------------------- | E(kin)+E(total)=939.996 E(kin)=623.533 temperature=308.987 | | Etotal =316.463 grad(E)=65.671 E(BOND)=203.241 E(ANGL)=335.713 | | E(DIHE)=0.000 E(IMPR)=88.173 E(VDW )=-280.713 E(ELEC)=-123.635 | | E(CDIH)=4.329 E(NOE )=72.400 E(PLAN)=16.955 | ------------------------------------------------------------------------------- NBONDS: found 64812 intra-atom interactions NBONDS: found 64847 intra-atom interactions NBONDS: found 64838 intra-atom interactions NBONDS: found 64803 intra-atom interactions NBONDS: found 64763 intra-atom interactions NBONDS: found 64641 intra-atom interactions NBONDS: found 64511 intra-atom interactions NBONDS: found 64486 intra-atom interactions --------------- step= 5000 at 2.50000 ps -------------------------------- | E(kin)+E(total)=911.784 E(kin)=607.006 temperature=300.797 | | Etotal =304.778 grad(E)=65.091 E(BOND)=201.082 E(ANGL)=335.355 | | E(DIHE)=0.000 E(IMPR)=85.268 E(VDW )=-280.136 E(ELEC)=-134.237 | | E(CDIH)=0.178 E(NOE )=78.281 E(PLAN)=18.987 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=925.438 E(kin)=605.492 temperature=300.047 | | Etotal =319.946 grad(E)=66.506 E(BOND)=203.473 E(ANGL)=331.114 | | E(DIHE)=0.000 E(IMPR)=94.074 E(VDW )=-269.462 E(ELEC)=-133.711 | | E(CDIH)=2.349 E(NOE )=75.939 E(PLAN)=16.171 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=20.587 E(kin)=12.182 temperature=6.037 | | Etotal =23.653 grad(E)=1.578 E(BOND)=9.878 E(ANGL)=13.817 | | E(DIHE)=0.000 E(IMPR)=7.342 E(VDW )=6.915 E(ELEC)=6.539 | | E(CDIH)=1.339 E(NOE )=7.289 E(PLAN)=2.007 | ------------------------------------------------------------------------------- --------------- averages for last 5000 steps ----------------------------- | E(kin)+E(total)=934.068 E(kin)=604.506 temperature=299.558 | | Etotal =329.562 grad(E)=66.631 E(BOND)=204.182 E(ANGL)=333.159 | | E(DIHE)=0.000 E(IMPR)=91.722 E(VDW )=-267.681 E(ELEC)=-128.587 | | E(CDIH)=2.577 E(NOE )=77.719 E(PLAN)=16.471 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5000 steps ----------------------- | E(kin)+E(total)=34.642 E(kin)=17.688 temperature=8.765 | | Etotal =30.295 grad(E)=1.799 E(BOND)=11.084 E(ANGL)=15.190 | | E(DIHE)=0.000 E(IMPR)=7.460 E(VDW )=6.667 E(ELEC)=8.156 | | E(CDIH)=1.479 E(NOE )=8.254 E(PLAN)=2.508 | ------------------------------------------------------------------------------- NBONDS: found 64487 intra-atom interactions NBONDS: found 64424 intra-atom interactions NBONDS: found 64351 intra-atom interactions NBONDS: found 64310 intra-atom interactions NBONDS: found 64258 intra-atom interactions NBONDS: found 64254 intra-atom interactions NBONDS: found 64282 intra-atom interactions NBONDS: found 64267 intra-atom interactions NBONDS: found 64272 intra-atom interactions NBONDS: found 64323 intra-atom interactions --------------- step= 5250 at 2.62500 ps -------------------------------- | E(kin)+E(total)=933.244 E(kin)=588.515 temperature=291.634 | | Etotal =344.730 grad(E)=64.442 E(BOND)=206.756 E(ANGL)=366.503 | | E(DIHE)=0.000 E(IMPR)=87.248 E(VDW )=-275.155 E(ELEC)=-144.298 | | E(CDIH)=2.364 E(NOE )=83.720 E(PLAN)=17.591 | ------------------------------------------------------------------------------- NBONDS: found 64376 intra-atom interactions NBONDS: found 64412 intra-atom interactions NBONDS: found 64488 intra-atom interactions NBONDS: found 64576 intra-atom interactions NBONDS: found 64608 intra-atom interactions NBONDS: found 64671 intra-atom interactions NBONDS: found 64754 intra-atom interactions NBONDS: found 64745 intra-atom interactions NBONDS: found 64713 intra-atom interactions --------------- step= 5500 at 2.75000 ps -------------------------------- | E(kin)+E(total)=934.065 E(kin)=601.887 temperature=298.260 | | Etotal =332.178 grad(E)=65.864 E(BOND)=211.534 E(ANGL)=328.710 | | E(DIHE)=0.000 E(IMPR)=91.042 E(VDW )=-268.404 E(ELEC)=-133.852 | | E(CDIH)=3.407 E(NOE )=82.954 E(PLAN)=16.788 | ------------------------------------------------------------------------------- NBONDS: found 64680 intra-atom interactions NBONDS: found 64638 intra-atom interactions NBONDS: found 64565 intra-atom interactions NBONDS: found 64535 intra-atom interactions NBONDS: found 64571 intra-atom interactions NBONDS: found 64507 intra-atom interactions NBONDS: found 64526 intra-atom interactions %atoms "A -12 -URI -H2' " and "A -13 -ADE -N7 " only 1.48 A apart NBONDS: found 64577 intra-atom interactions %atoms "A -12 -URI -H2' " and "A -13 -ADE -N7 " only 1.40 A apart %atoms "A -13 -ADE -O5' " and "A -13 -ADE -H8 " only 1.48 A apart NBONDS: found 64566 intra-atom interactions %atoms "A -12 -URI -H2' " and "A -13 -ADE -N7 " only 1.40 A apart NBONDS: found 64579 intra-atom interactions --------------- step= 5750 at 2.87500 ps -------------------------------- | E(kin)+E(total)=939.587 E(kin)=603.774 temperature=299.196 | | Etotal =335.812 grad(E)=66.423 E(BOND)=210.828 E(ANGL)=340.363 | | E(DIHE)=0.000 E(IMPR)=90.081 E(VDW )=-276.047 E(ELEC)=-136.990 | | E(CDIH)=1.380 E(NOE )=88.932 E(PLAN)=17.265 | ------------------------------------------------------------------------------- %atoms "A -12 -URI -H2' " and "A -13 -ADE -N7 " only 1.44 A apart NBONDS: found 64590 intra-atom interactions %atoms "A -12 -URI -H2' " and "A -13 -ADE -N7 " only 1.49 A apart NBONDS: found 64626 intra-atom interactions NBONDS: found 64691 intra-atom interactions NBONDS: found 64687 intra-atom interactions NBONDS: found 64644 intra-atom interactions NBONDS: found 64659 intra-atom interactions NBONDS: found 64675 intra-atom interactions NBONDS: found 64684 intra-atom interactions NBONDS: found 64688 intra-atom interactions NBONDS: found 64719 intra-atom interactions --------------- step= 6000 at 3.00000 ps -------------------------------- | E(kin)+E(total)=860.950 E(kin)=621.073 temperature=307.768 | | Etotal =239.877 grad(E)=62.137 E(BOND)=195.221 E(ANGL)=319.498 | | E(DIHE)=0.000 E(IMPR)=81.175 E(VDW )=-289.853 E(ELEC)=-136.266 | | E(CDIH)=0.873 E(NOE )=53.347 E(PLAN)=15.881 | ------------------------------------------------------------------------------- NBONDS: found 64697 intra-atom interactions NBONDS: found 64697 intra-atom interactions NBONDS: found 64724 intra-atom interactions NBONDS: found 64647 intra-atom interactions NBONDS: found 64629 intra-atom interactions NBONDS: found 64501 intra-atom interactions NBONDS: found 64401 intra-atom interactions NBONDS: found 64419 intra-atom interactions --------------- step= 6250 at 3.12500 ps -------------------------------- | E(kin)+E(total)=886.713 E(kin)=614.633 temperature=304.577 | | Etotal =272.079 grad(E)=66.629 E(BOND)=184.650 E(ANGL)=349.513 | | E(DIHE)=0.000 E(IMPR)=85.102 E(VDW )=-289.488 E(ELEC)=-125.795 | | E(CDIH)=0.957 E(NOE )=48.992 E(PLAN)=18.147 | ------------------------------------------------------------------------------- NBONDS: found 64365 intra-atom interactions NBONDS: found 64317 intra-atom interactions %atoms "A -11 -ADE -O2' " and "A -12 -URI -H5' " only 1.43 A apart NBONDS: found 64251 intra-atom interactions NBONDS: found 64200 intra-atom interactions NBONDS: found 64170 intra-atom interactions NBONDS: found 64109 intra-atom interactions NBONDS: found 64063 intra-atom interactions NBONDS: found 63963 intra-atom interactions NBONDS: found 63939 intra-atom interactions --------------- step= 6500 at 3.25000 ps -------------------------------- | E(kin)+E(total)=885.206 E(kin)=615.140 temperature=304.828 | | Etotal =270.066 grad(E)=64.005 E(BOND)=204.787 E(ANGL)=333.831 | | E(DIHE)=0.000 E(IMPR)=81.704 E(VDW )=-287.227 E(ELEC)=-130.113 | | E(CDIH)=1.534 E(NOE )=47.725 E(PLAN)=17.824 | ------------------------------------------------------------------------------- NBONDS: found 63797 intra-atom interactions NBONDS: found 63644 intra-atom interactions NBONDS: found 63564 intra-atom interactions NBONDS: found 63451 intra-atom interactions NBONDS: found 63319 intra-atom interactions NBONDS: found 63181 intra-atom interactions NBONDS: found 63018 intra-atom interactions NBONDS: found 62915 intra-atom interactions NBONDS: found 62698 intra-atom interactions NBONDS: found 62585 intra-atom interactions NBONDS: found 62449 intra-atom interactions --------------- step= 6750 at 3.37500 ps -------------------------------- | E(kin)+E(total)=865.233 E(kin)=580.430 temperature=287.627 | | Etotal =284.804 grad(E)=66.979 E(BOND)=216.228 E(ANGL)=335.747 | | E(DIHE)=0.000 E(IMPR)=89.755 E(VDW )=-297.249 E(ELEC)=-120.878 | | E(CDIH)=0.928 E(NOE )=44.030 E(PLAN)=16.243 | ------------------------------------------------------------------------------- NBONDS: found 62292 intra-atom interactions NBONDS: found 62169 intra-atom interactions NBONDS: found 62158 intra-atom interactions NBONDS: found 62080 intra-atom interactions NBONDS: found 62007 intra-atom interactions NBONDS: found 61968 intra-atom interactions NBONDS: found 61968 intra-atom interactions --------------- step= 7000 at 3.50000 ps -------------------------------- | E(kin)+E(total)=876.954 E(kin)=610.741 temperature=302.648 | | Etotal =266.213 grad(E)=64.838 E(BOND)=199.614 E(ANGL)=343.763 | | E(DIHE)=0.000 E(IMPR)=85.273 E(VDW )=-284.764 E(ELEC)=-141.475 | | E(CDIH)=1.803 E(NOE )=44.544 E(PLAN)=17.455 | ------------------------------------------------------------------------------- NBONDS: found 61926 intra-atom interactions NBONDS: found 61962 intra-atom interactions NBONDS: found 62056 intra-atom interactions NBONDS: found 62091 intra-atom interactions NBONDS: found 62120 intra-atom interactions NBONDS: found 62130 intra-atom interactions NBONDS: found 62180 intra-atom interactions NBONDS: found 62242 intra-atom interactions --------------- step= 7250 at 3.62500 ps -------------------------------- | E(kin)+E(total)=861.084 E(kin)=599.142 temperature=296.900 | | Etotal =261.942 grad(E)=64.250 E(BOND)=203.407 E(ANGL)=330.496 | | E(DIHE)=0.000 E(IMPR)=92.121 E(VDW )=-290.760 E(ELEC)=-132.986 | | E(CDIH)=0.196 E(NOE )=42.112 E(PLAN)=17.356 | ------------------------------------------------------------------------------- NBONDS: found 62315 intra-atom interactions NBONDS: found 62339 intra-atom interactions NBONDS: found 62334 intra-atom interactions NBONDS: found 62292 intra-atom interactions NBONDS: found 62271 intra-atom interactions NBONDS: found 62247 intra-atom interactions NBONDS: found 62210 intra-atom interactions NBONDS: found 62229 intra-atom interactions NBONDS: found 62213 intra-atom interactions --------------- step= 7500 at 3.75000 ps -------------------------------- | E(kin)+E(total)=841.305 E(kin)=598.159 temperature=296.413 | | Etotal =243.145 grad(E)=63.445 E(BOND)=204.077 E(ANGL)=340.632 | | E(DIHE)=0.000 E(IMPR)=69.184 E(VDW )=-288.819 E(ELEC)=-140.139 | | E(CDIH)=0.644 E(NOE )=42.605 E(PLAN)=14.962 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=890.520 E(kin)=605.739 temperature=300.169 | | Etotal =284.781 grad(E)=64.986 E(BOND)=201.885 E(ANGL)=337.247 | | E(DIHE)=0.000 E(IMPR)=88.313 E(VDW )=-284.986 E(ELEC)=-134.285 | | E(CDIH)=1.749 E(NOE )=58.666 E(PLAN)=16.193 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=28.201 E(kin)=11.749 temperature=5.822 | | Etotal =30.481 grad(E)=1.464 E(BOND)=8.637 E(ANGL)=10.554 | | E(DIHE)=0.000 E(IMPR)=6.590 E(VDW )=9.659 E(ELEC)=5.852 | | E(CDIH)=1.250 E(NOE )=17.642 E(PLAN)=2.267 | ------------------------------------------------------------------------------- --------------- averages for last 7500 steps ----------------------------- | E(kin)+E(total)=919.552 E(kin)=604.917 temperature=299.762 | | Etotal =314.635 grad(E)=66.082 E(BOND)=203.417 E(ANGL)=334.521 | | E(DIHE)=0.000 E(IMPR)=90.585 E(VDW )=-273.449 E(ELEC)=-130.487 | | E(CDIH)=2.301 E(NOE )=71.368 E(PLAN)=16.379 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 7500 steps ----------------------- | E(kin)+E(total)=38.556 E(kin)=15.966 temperature=7.912 | | Etotal =36.975 grad(E)=1.864 E(BOND)=10.389 E(ANGL)=13.952 | | E(DIHE)=0.000 E(IMPR)=7.360 E(VDW )=11.282 E(ELEC)=7.936 | | E(CDIH)=1.460 E(NOE )=15.160 E(PLAN)=2.434 | ------------------------------------------------------------------------------- NBONDS: found 62169 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.48 A apart NBONDS: found 62216 intra-atom interactions NBONDS: found 62256 intra-atom interactions NBONDS: found 62294 intra-atom interactions NBONDS: found 62338 intra-atom interactions NBONDS: found 62374 intra-atom interactions NBONDS: found 62370 intra-atom interactions NBONDS: found 62346 intra-atom interactions NBONDS: found 62249 intra-atom interactions --------------- step= 7750 at 3.87500 ps -------------------------------- | E(kin)+E(total)=860.807 E(kin)=608.421 temperature=301.498 | | Etotal =252.386 grad(E)=65.250 E(BOND)=194.777 E(ANGL)=336.079 | | E(DIHE)=0.000 E(IMPR)=80.341 E(VDW )=-273.978 E(ELEC)=-137.188 | | E(CDIH)=4.406 E(NOE )=32.244 E(PLAN)=15.705 | ------------------------------------------------------------------------------- NBONDS: found 62206 intra-atom interactions NBONDS: found 62183 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.38 A apart NBONDS: found 62160 intra-atom interactions NBONDS: found 62114 intra-atom interactions NBONDS: found 62140 intra-atom interactions NBONDS: found 62103 intra-atom interactions NBONDS: found 62095 intra-atom interactions NBONDS: found 62136 intra-atom interactions NBONDS: found 62059 intra-atom interactions NBONDS: found 62044 intra-atom interactions --------------- step= 8000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=866.683 E(kin)=610.237 temperature=302.398 | | Etotal =256.446 grad(E)=66.504 E(BOND)=198.001 E(ANGL)=330.488 | | E(DIHE)=0.000 E(IMPR)=94.167 E(VDW )=-290.219 E(ELEC)=-128.353 | | E(CDIH)=0.376 E(NOE )=38.186 E(PLAN)=13.801 | ------------------------------------------------------------------------------- NBONDS: found 61995 intra-atom interactions NBONDS: found 62042 intra-atom interactions NBONDS: found 62009 intra-atom interactions NBONDS: found 62034 intra-atom interactions NBONDS: found 62042 intra-atom interactions NBONDS: found 62109 intra-atom interactions NBONDS: found 62173 intra-atom interactions NBONDS: found 62244 intra-atom interactions --------------- step= 8250 at 4.12500 ps -------------------------------- | E(kin)+E(total)=864.663 E(kin)=613.896 temperature=304.211 | | Etotal =250.768 grad(E)=65.883 E(BOND)=199.412 E(ANGL)=320.939 | | E(DIHE)=0.000 E(IMPR)=92.250 E(VDW )=-291.120 E(ELEC)=-131.502 | | E(CDIH)=4.154 E(NOE )=41.399 E(PLAN)=15.236 | ------------------------------------------------------------------------------- NBONDS: found 62326 intra-atom interactions NBONDS: found 62363 intra-atom interactions NBONDS: found 62442 intra-atom interactions NBONDS: found 62429 intra-atom interactions NBONDS: found 62447 intra-atom interactions NBONDS: found 62433 intra-atom interactions NBONDS: found 62411 intra-atom interactions NBONDS: found 62410 intra-atom interactions NBONDS: found 62380 intra-atom interactions --------------- step= 8500 at 4.25000 ps -------------------------------- | E(kin)+E(total)=885.182 E(kin)=610.551 temperature=302.554 | | Etotal =274.631 grad(E)=64.575 E(BOND)=195.607 E(ANGL)=340.130 | | E(DIHE)=0.000 E(IMPR)=90.312 E(VDW )=-287.154 E(ELEC)=-119.799 | | E(CDIH)=2.272 E(NOE )=35.739 E(PLAN)=17.525 | ------------------------------------------------------------------------------- NBONDS: found 62367 intra-atom interactions NBONDS: found 62187 intra-atom interactions NBONDS: found 62151 intra-atom interactions NBONDS: found 62102 intra-atom interactions NBONDS: found 61995 intra-atom interactions NBONDS: found 61878 intra-atom interactions --------------- step= 8750 at 4.37500 ps -------------------------------- | E(kin)+E(total)=876.454 E(kin)=594.303 temperature=294.502 | | Etotal =282.152 grad(E)=64.273 E(BOND)=221.304 E(ANGL)=326.634 | | E(DIHE)=0.000 E(IMPR)=89.768 E(VDW )=-288.889 E(ELEC)=-135.652 | | E(CDIH)=1.831 E(NOE )=51.965 E(PLAN)=15.190 | ------------------------------------------------------------------------------- NBONDS: found 61836 intra-atom interactions NBONDS: found 61833 intra-atom interactions NBONDS: found 61821 intra-atom interactions NBONDS: found 61818 intra-atom interactions %atoms "A -11 -ADE -O2' " and "A -12 -URI -H5' " only 1.50 A apart NBONDS: found 61768 intra-atom interactions NBONDS: found 61749 intra-atom interactions NBONDS: found 61775 intra-atom interactions NBONDS: found 61767 intra-atom interactions --------------- step= 9000 at 4.50000 ps -------------------------------- | E(kin)+E(total)=901.354 E(kin)=594.285 temperature=294.493 | | Etotal =307.069 grad(E)=67.205 E(BOND)=208.818 E(ANGL)=350.226 | | E(DIHE)=0.000 E(IMPR)=92.301 E(VDW )=-274.957 E(ELEC)=-128.149 | | E(CDIH)=0.604 E(NOE )=42.146 E(PLAN)=16.079 | ------------------------------------------------------------------------------- NBONDS: found 61724 intra-atom interactions NBONDS: found 61715 intra-atom interactions NBONDS: found 61672 intra-atom interactions NBONDS: found 61670 intra-atom interactions NBONDS: found 61698 intra-atom interactions NBONDS: found 61726 intra-atom interactions NBONDS: found 61763 intra-atom interactions --------------- step= 9250 at 4.62500 ps -------------------------------- | E(kin)+E(total)=863.982 E(kin)=630.973 temperature=312.674 | | Etotal =233.009 grad(E)=62.720 E(BOND)=190.263 E(ANGL)=320.511 | | E(DIHE)=0.000 E(IMPR)=86.154 E(VDW )=-289.832 E(ELEC)=-133.119 | | E(CDIH)=0.623 E(NOE )=45.195 E(PLAN)=13.213 | ------------------------------------------------------------------------------- NBONDS: found 61768 intra-atom interactions NBONDS: found 61695 intra-atom interactions NBONDS: found 61622 intra-atom interactions NBONDS: found 61595 intra-atom interactions NBONDS: found 61530 intra-atom interactions NBONDS: found 61443 intra-atom interactions --------------- step= 9500 at 4.75000 ps -------------------------------- | E(kin)+E(total)=878.162 E(kin)=592.018 temperature=293.370 | | Etotal =286.144 grad(E)=64.436 E(BOND)=188.769 E(ANGL)=342.062 | | E(DIHE)=0.000 E(IMPR)=104.884 E(VDW )=-283.599 E(ELEC)=-126.413 | | E(CDIH)=3.618 E(NOE )=37.384 E(PLAN)=19.438 | ------------------------------------------------------------------------------- NBONDS: found 61469 intra-atom interactions NBONDS: found 61391 intra-atom interactions NBONDS: found 61332 intra-atom interactions NBONDS: found 61276 intra-atom interactions NBONDS: found 61233 intra-atom interactions NBONDS: found 61226 intra-atom interactions NBONDS: found 61147 intra-atom interactions --------------- step= 9750 at 4.87500 ps -------------------------------- | E(kin)+E(total)=881.522 E(kin)=602.125 temperature=298.378 | | Etotal =279.398 grad(E)=65.981 E(BOND)=205.272 E(ANGL)=341.907 | | E(DIHE)=0.000 E(IMPR)=89.966 E(VDW )=-280.430 E(ELEC)=-137.138 | | E(CDIH)=1.088 E(NOE )=41.770 E(PLAN)=16.962 | ------------------------------------------------------------------------------- NBONDS: found 61101 intra-atom interactions NBONDS: found 61130 intra-atom interactions NBONDS: found 61108 intra-atom interactions NBONDS: found 61197 intra-atom interactions NBONDS: found 61222 intra-atom interactions NBONDS: found 61250 intra-atom interactions --------------- step= 10000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=873.105 E(kin)=594.718 temperature=294.708 | | Etotal =278.387 grad(E)=65.126 E(BOND)=213.787 E(ANGL)=331.661 | | E(DIHE)=0.000 E(IMPR)=90.336 E(VDW )=-277.492 E(ELEC)=-144.198 | | E(CDIH)=5.347 E(NOE )=41.672 E(PLAN)=17.274 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=873.176 E(kin)=605.343 temperature=299.973 | | Etotal =267.834 grad(E)=64.725 E(BOND)=200.184 E(ANGL)=334.441 | | E(DIHE)=0.000 E(IMPR)=90.378 E(VDW )=-284.872 E(ELEC)=-131.209 | | E(CDIH)=1.712 E(NOE )=41.623 E(PLAN)=15.576 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=11.382 E(kin)=11.943 temperature=5.918 | | Etotal =16.010 grad(E)=1.285 E(BOND)=9.141 E(ANGL)=11.442 | | E(DIHE)=0.000 E(IMPR)=7.055 E(VDW )=4.849 E(ELEC)=5.036 | | E(CDIH)=1.334 E(NOE )=5.354 E(PLAN)=1.888 | ------------------------------------------------------------------------------- --------------- averages for last 10000 steps ----------------------------- | E(kin)+E(total)=907.958 E(kin)=605.023 temperature=299.814 | | Etotal =302.935 grad(E)=65.743 E(BOND)=202.608 E(ANGL)=334.501 | | E(DIHE)=0.000 E(IMPR)=90.534 E(VDW )=-276.305 E(ELEC)=-130.667 | | E(CDIH)=2.154 E(NOE )=63.932 E(PLAN)=16.178 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10000 steps ----------------------- | E(kin)+E(total)=39.377 E(kin)=15.063 temperature=7.464 | | Etotal =38.732 grad(E)=1.834 E(BOND)=10.188 E(ANGL)=13.369 | | E(DIHE)=0.000 E(IMPR)=7.285 E(VDW )=11.216 E(ELEC)=7.326 | | E(CDIH)=1.452 E(NOE )=18.586 E(PLAN)=2.336 | ------------------------------------------------------------------------------- NBONDS: found 61259 intra-atom interactions NBONDS: found 61251 intra-atom interactions NBONDS: found 61222 intra-atom interactions NBONDS: found 61159 intra-atom interactions NBONDS: found 61141 intra-atom interactions NBONDS: found 61159 intra-atom interactions NBONDS: found 61174 intra-atom interactions NBONDS: found 61207 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.45 A apart NBONDS: found 61218 intra-atom interactions --------------- step= 10250 at 5.12500 ps -------------------------------- | E(kin)+E(total)=874.701 E(kin)=611.743 temperature=303.144 | | Etotal =262.959 grad(E)=65.101 E(BOND)=199.032 E(ANGL)=337.517 | | E(DIHE)=0.000 E(IMPR)=92.588 E(VDW )=-284.949 E(ELEC)=-147.982 | | E(CDIH)=3.361 E(NOE )=46.987 E(PLAN)=16.405 | ------------------------------------------------------------------------------- NBONDS: found 61229 intra-atom interactions NBONDS: found 61238 intra-atom interactions NBONDS: found 61237 intra-atom interactions NBONDS: found 61239 intra-atom interactions NBONDS: found 61257 intra-atom interactions NBONDS: found 61244 intra-atom interactions NBONDS: found 61194 intra-atom interactions NBONDS: found 61153 intra-atom interactions --------------- step= 10500 at 5.25000 ps -------------------------------- | E(kin)+E(total)=877.648 E(kin)=597.805 temperature=296.238 | | Etotal =279.843 grad(E)=64.985 E(BOND)=205.170 E(ANGL)=334.603 | | E(DIHE)=0.000 E(IMPR)=99.427 E(VDW )=-286.023 E(ELEC)=-129.416 | | E(CDIH)=2.254 E(NOE )=39.800 E(PLAN)=14.028 | ------------------------------------------------------------------------------- NBONDS: found 61139 intra-atom interactions NBONDS: found 61129 intra-atom interactions NBONDS: found 61172 intra-atom interactions NBONDS: found 61118 intra-atom interactions NBONDS: found 61052 intra-atom interactions NBONDS: found 60958 intra-atom interactions NBONDS: found 60850 intra-atom interactions NBONDS: found 60758 intra-atom interactions --------------- step= 10750 at 5.37500 ps -------------------------------- | E(kin)+E(total)=894.093 E(kin)=612.521 temperature=303.530 | | Etotal =281.572 grad(E)=66.016 E(BOND)=187.598 E(ANGL)=349.480 | | E(DIHE)=0.000 E(IMPR)=92.350 E(VDW )=-274.083 E(ELEC)=-137.849 | | E(CDIH)=0.546 E(NOE )=42.833 E(PLAN)=20.696 | ------------------------------------------------------------------------------- NBONDS: found 60671 intra-atom interactions NBONDS: found 60595 intra-atom interactions NBONDS: found 60464 intra-atom interactions NBONDS: found 60400 intra-atom interactions NBONDS: found 60458 intra-atom interactions NBONDS: found 60573 intra-atom interactions NBONDS: found 60629 intra-atom interactions NBONDS: found 60672 intra-atom interactions --------------- step= 11000 at 5.50000 ps -------------------------------- | E(kin)+E(total)=875.007 E(kin)=588.552 temperature=291.652 | | Etotal =286.455 grad(E)=65.173 E(BOND)=212.228 E(ANGL)=335.317 | | E(DIHE)=0.000 E(IMPR)=85.006 E(VDW )=-265.612 E(ELEC)=-159.870 | | E(CDIH)=1.091 E(NOE )=58.385 E(PLAN)=19.910 | ------------------------------------------------------------------------------- NBONDS: found 60675 intra-atom interactions NBONDS: found 60716 intra-atom interactions NBONDS: found 60615 intra-atom interactions NBONDS: found 60502 intra-atom interactions NBONDS: found 60374 intra-atom interactions NBONDS: found 60217 intra-atom interactions NBONDS: found 60128 intra-atom interactions --------------- step= 11250 at 5.62500 ps -------------------------------- | E(kin)+E(total)=898.004 E(kin)=606.044 temperature=300.320 | | Etotal =291.960 grad(E)=65.379 E(BOND)=203.469 E(ANGL)=343.694 | | E(DIHE)=0.000 E(IMPR)=91.611 E(VDW )=-274.225 E(ELEC)=-130.885 | | E(CDIH)=2.767 E(NOE )=38.908 E(PLAN)=16.620 | ------------------------------------------------------------------------------- NBONDS: found 60098 intra-atom interactions NBONDS: found 60180 intra-atom interactions NBONDS: found 60224 intra-atom interactions NBONDS: found 60408 intra-atom interactions NBONDS: found 60532 intra-atom interactions NBONDS: found 60589 intra-atom interactions NBONDS: found 60701 intra-atom interactions NBONDS: found 60767 intra-atom interactions --------------- step= 11500 at 5.75000 ps -------------------------------- | E(kin)+E(total)=902.719 E(kin)=599.668 temperature=297.161 | | Etotal =303.051 grad(E)=66.723 E(BOND)=212.137 E(ANGL)=340.707 | | E(DIHE)=0.000 E(IMPR)=93.755 E(VDW )=-274.546 E(ELEC)=-141.504 | | E(CDIH)=0.461 E(NOE )=56.947 E(PLAN)=15.094 | ------------------------------------------------------------------------------- NBONDS: found 60823 intra-atom interactions NBONDS: found 60876 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.49 A apart NBONDS: found 60808 intra-atom interactions NBONDS: found 60838 intra-atom interactions NBONDS: found 60856 intra-atom interactions NBONDS: found 60921 intra-atom interactions NBONDS: found 60897 intra-atom interactions NBONDS: found 60885 intra-atom interactions --------------- step= 11750 at 5.87500 ps -------------------------------- | E(kin)+E(total)=858.220 E(kin)=601.815 temperature=298.225 | | Etotal =256.405 grad(E)=66.514 E(BOND)=201.886 E(ANGL)=334.994 | | E(DIHE)=0.000 E(IMPR)=82.061 E(VDW )=-286.072 E(ELEC)=-135.612 | | E(CDIH)=0.604 E(NOE )=44.189 E(PLAN)=14.354 | ------------------------------------------------------------------------------- NBONDS: found 60871 intra-atom interactions NBONDS: found 60811 intra-atom interactions NBONDS: found 60839 intra-atom interactions NBONDS: found 60859 intra-atom interactions NBONDS: found 60904 intra-atom interactions NBONDS: found 60898 intra-atom interactions NBONDS: found 60927 intra-atom interactions NBONDS: found 61003 intra-atom interactions NBONDS: found 61017 intra-atom interactions NBONDS: found 61067 intra-atom interactions NBONDS: found 61150 intra-atom interactions --------------- step= 12000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=869.157 E(kin)=616.330 temperature=305.417 | | Etotal =252.827 grad(E)=65.346 E(BOND)=205.317 E(ANGL)=319.585 | | E(DIHE)=0.000 E(IMPR)=83.515 E(VDW )=-277.119 E(ELEC)=-143.742 | | E(CDIH)=1.024 E(NOE )=48.939 E(PLAN)=15.306 | ------------------------------------------------------------------------------- NBONDS: found 61217 intra-atom interactions NBONDS: found 61230 intra-atom interactions NBONDS: found 61313 intra-atom interactions NBONDS: found 61324 intra-atom interactions NBONDS: found 61376 intra-atom interactions NBONDS: found 61405 intra-atom interactions NBONDS: found 61480 intra-atom interactions NBONDS: found 61531 intra-atom interactions NBONDS: found 61527 intra-atom interactions NBONDS: found 61502 intra-atom interactions NBONDS: found 61505 intra-atom interactions NBONDS: found 61451 intra-atom interactions --------------- step= 12250 at 6.12500 ps -------------------------------- | E(kin)+E(total)=868.326 E(kin)=595.103 temperature=294.899 | | Etotal =273.223 grad(E)=66.886 E(BOND)=202.883 E(ANGL)=336.364 | | E(DIHE)=0.000 E(IMPR)=93.846 E(VDW )=-284.224 E(ELEC)=-139.722 | | E(CDIH)=0.546 E(NOE )=45.966 E(PLAN)=17.563 | ------------------------------------------------------------------------------- NBONDS: found 61462 intra-atom interactions NBONDS: found 61438 intra-atom interactions NBONDS: found 61456 intra-atom interactions NBONDS: found 61483 intra-atom interactions NBONDS: found 61535 intra-atom interactions NBONDS: found 61511 intra-atom interactions NBONDS: found 61499 intra-atom interactions NBONDS: found 61512 intra-atom interactions --------------- step= 12500 at 6.25000 ps -------------------------------- | E(kin)+E(total)=875.806 E(kin)=619.826 temperature=307.150 | | Etotal =255.980 grad(E)=64.368 E(BOND)=196.626 E(ANGL)=323.157 | | E(DIHE)=0.000 E(IMPR)=91.866 E(VDW )=-289.439 E(ELEC)=-131.331 | | E(CDIH)=2.986 E(NOE )=47.142 E(PLAN)=14.973 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=877.030 E(kin)=605.468 temperature=300.035 | | Etotal =271.561 grad(E)=65.428 E(BOND)=203.814 E(ANGL)=336.713 | | E(DIHE)=0.000 E(IMPR)=89.601 E(VDW )=-279.497 E(ELEC)=-139.609 | | E(CDIH)=1.922 E(NOE )=42.045 E(PLAN)=16.572 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=12.685 E(kin)=11.886 temperature=5.890 | | Etotal =17.008 grad(E)=1.398 E(BOND)=8.942 E(ANGL)=11.403 | | E(DIHE)=0.000 E(IMPR)=6.323 E(VDW )=5.841 E(ELEC)=7.809 | | E(CDIH)=1.428 E(NOE )=6.275 E(PLAN)=2.635 | ------------------------------------------------------------------------------- --------------- averages for last 12500 steps ----------------------------- | E(kin)+E(total)=901.772 E(kin)=605.112 temperature=299.859 | | Etotal =296.660 grad(E)=65.680 E(BOND)=202.849 E(ANGL)=334.944 | | E(DIHE)=0.000 E(IMPR)=90.347 E(VDW )=-276.943 E(ELEC)=-132.456 | | E(CDIH)=2.107 E(NOE )=59.555 E(PLAN)=16.257 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 12500 steps ----------------------- | E(kin)+E(total)=37.758 E(kin)=14.485 temperature=7.178 | | Etotal =37.623 grad(E)=1.760 E(BOND)=9.963 E(ANGL)=13.030 | | E(DIHE)=0.000 E(IMPR)=7.113 E(VDW )=10.445 E(ELEC)=8.242 | | E(CDIH)=1.450 E(NOE )=18.996 E(PLAN)=2.404 | ------------------------------------------------------------------------------- NBONDS: found 61535 intra-atom interactions NBONDS: found 61503 intra-atom interactions NBONDS: found 61500 intra-atom interactions NBONDS: found 61499 intra-atom interactions NBONDS: found 61531 intra-atom interactions NBONDS: found 61491 intra-atom interactions NBONDS: found 61483 intra-atom interactions NBONDS: found 61535 intra-atom interactions NBONDS: found 61544 intra-atom interactions NBONDS: found 61537 intra-atom interactions NBONDS: found 61538 intra-atom interactions NBONDS: found 61597 intra-atom interactions --------------- step= 12750 at 6.37500 ps -------------------------------- | E(kin)+E(total)=880.751 E(kin)=588.276 temperature=291.515 | | Etotal =292.475 grad(E)=68.162 E(BOND)=216.769 E(ANGL)=347.098 | | E(DIHE)=0.000 E(IMPR)=92.422 E(VDW )=-287.433 E(ELEC)=-128.706 | | E(CDIH)=5.276 E(NOE )=33.472 E(PLAN)=13.576 | ------------------------------------------------------------------------------- NBONDS: found 61674 intra-atom interactions NBONDS: found 61747 intra-atom interactions NBONDS: found 61811 intra-atom interactions NBONDS: found 61839 intra-atom interactions NBONDS: found 61890 intra-atom interactions NBONDS: found 61940 intra-atom interactions NBONDS: found 61965 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.49 A apart NBONDS: found 61996 intra-atom interactions NBONDS: found 62005 intra-atom interactions NBONDS: found 62074 intra-atom interactions NBONDS: found 62104 intra-atom interactions NBONDS: found 62096 intra-atom interactions NBONDS: found 62137 intra-atom interactions NBONDS: found 62181 intra-atom interactions --------------- step= 13000 at 6.50000 ps -------------------------------- | E(kin)+E(total)=909.736 E(kin)=608.102 temperature=301.340 | | Etotal =301.634 grad(E)=67.132 E(BOND)=201.216 E(ANGL)=354.880 | | E(DIHE)=0.000 E(IMPR)=97.057 E(VDW )=-271.574 E(ELEC)=-136.439 | | E(CDIH)=0.782 E(NOE )=44.661 E(PLAN)=11.051 | ------------------------------------------------------------------------------- NBONDS: found 62183 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.49 A apart NBONDS: found 62169 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.46 A apart NBONDS: found 62085 intra-atom interactions NBONDS: found 62012 intra-atom interactions NBONDS: found 61980 intra-atom interactions NBONDS: found 61934 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.47 A apart NBONDS: found 61929 intra-atom interactions NBONDS: found 61849 intra-atom interactions NBONDS: found 61836 intra-atom interactions NBONDS: found 61812 intra-atom interactions NBONDS: found 61798 intra-atom interactions NBONDS: found 61805 intra-atom interactions --------------- step= 13250 at 6.62500 ps -------------------------------- | E(kin)+E(total)=885.334 E(kin)=609.002 temperature=301.786 | | Etotal =276.332 grad(E)=65.538 E(BOND)=201.090 E(ANGL)=346.437 | | E(DIHE)=0.000 E(IMPR)=93.047 E(VDW )=-285.657 E(ELEC)=-137.176 | | E(CDIH)=0.385 E(NOE )=42.507 E(PLAN)=15.698 | ------------------------------------------------------------------------------- NBONDS: found 61762 intra-atom interactions NBONDS: found 61794 intra-atom interactions NBONDS: found 61755 intra-atom interactions NBONDS: found 61774 intra-atom interactions NBONDS: found 61780 intra-atom interactions NBONDS: found 61769 intra-atom interactions NBONDS: found 61736 intra-atom interactions NBONDS: found 61779 intra-atom interactions NBONDS: found 61757 intra-atom interactions --------------- step= 13500 at 6.75000 ps -------------------------------- | E(kin)+E(total)=867.614 E(kin)=617.660 temperature=306.076 | | Etotal =249.954 grad(E)=67.552 E(BOND)=200.752 E(ANGL)=322.205 | | E(DIHE)=0.000 E(IMPR)=84.012 E(VDW )=-285.599 E(ELEC)=-129.761 | | E(CDIH)=1.598 E(NOE )=41.774 E(PLAN)=14.973 | ------------------------------------------------------------------------------- NBONDS: found 61731 intra-atom interactions NBONDS: found 61740 intra-atom interactions NBONDS: found 61711 intra-atom interactions NBONDS: found 61658 intra-atom interactions NBONDS: found 61630 intra-atom interactions NBONDS: found 61583 intra-atom interactions NBONDS: found 61584 intra-atom interactions NBONDS: found 61542 intra-atom interactions NBONDS: found 61576 intra-atom interactions --------------- step= 13750 at 6.87500 ps -------------------------------- | E(kin)+E(total)=892.285 E(kin)=604.272 temperature=299.442 | | Etotal =288.013 grad(E)=62.779 E(BOND)=201.897 E(ANGL)=350.013 | | E(DIHE)=0.000 E(IMPR)=85.690 E(VDW )=-280.641 E(ELEC)=-132.516 | | E(CDIH)=1.799 E(NOE )=50.710 E(PLAN)=11.062 | ------------------------------------------------------------------------------- NBONDS: found 61644 intra-atom interactions NBONDS: found 61715 intra-atom interactions NBONDS: found 61784 intra-atom interactions NBONDS: found 61794 intra-atom interactions NBONDS: found 61863 intra-atom interactions NBONDS: found 61839 intra-atom interactions NBONDS: found 61858 intra-atom interactions NBONDS: found 61841 intra-atom interactions NBONDS: found 61819 intra-atom interactions --------------- step= 14000 at 7.00000 ps -------------------------------- | E(kin)+E(total)=894.277 E(kin)=588.502 temperature=291.627 | | Etotal =305.776 grad(E)=69.956 E(BOND)=217.345 E(ANGL)=340.852 | | E(DIHE)=0.000 E(IMPR)=90.479 E(VDW )=-273.281 E(ELEC)=-132.636 | | E(CDIH)=2.060 E(NOE )=48.747 E(PLAN)=12.210 | ------------------------------------------------------------------------------- NBONDS: found 61818 intra-atom interactions NBONDS: found 61894 intra-atom interactions NBONDS: found 61856 intra-atom interactions NBONDS: found 61834 intra-atom interactions NBONDS: found 61853 intra-atom interactions NBONDS: found 61875 intra-atom interactions NBONDS: found 61893 intra-atom interactions NBONDS: found 61901 intra-atom interactions NBONDS: found 61890 intra-atom interactions NBONDS: found 61927 intra-atom interactions --------------- step= 14250 at 7.12500 ps -------------------------------- | E(kin)+E(total)=888.859 E(kin)=628.652 temperature=311.523 | | Etotal =260.208 grad(E)=66.014 E(BOND)=191.270 E(ANGL)=329.057 | | E(DIHE)=0.000 E(IMPR)=95.992 E(VDW )=-273.934 E(ELEC)=-133.967 | | E(CDIH)=2.035 E(NOE )=36.243 E(PLAN)=13.512 | ------------------------------------------------------------------------------- NBONDS: found 61894 intra-atom interactions NBONDS: found 61874 intra-atom interactions NBONDS: found 61774 intra-atom interactions NBONDS: found 61739 intra-atom interactions NBONDS: found 61636 intra-atom interactions NBONDS: found 61564 intra-atom interactions NBONDS: found 61496 intra-atom interactions NBONDS: found 61445 intra-atom interactions --------------- step= 14500 at 7.25000 ps -------------------------------- | E(kin)+E(total)=872.800 E(kin)=603.434 temperature=299.027 | | Etotal =269.366 grad(E)=69.757 E(BOND)=206.247 E(ANGL)=333.874 | | E(DIHE)=0.000 E(IMPR)=104.564 E(VDW )=-279.781 E(ELEC)=-141.214 | | E(CDIH)=1.458 E(NOE )=31.905 E(PLAN)=12.315 | ------------------------------------------------------------------------------- NBONDS: found 61408 intra-atom interactions NBONDS: found 61396 intra-atom interactions NBONDS: found 61400 intra-atom interactions NBONDS: found 61359 intra-atom interactions NBONDS: found 61299 intra-atom interactions NBONDS: found 61106 intra-atom interactions NBONDS: found 60963 intra-atom interactions NBONDS: found 60855 intra-atom interactions --------------- step= 14750 at 7.37500 ps -------------------------------- | E(kin)+E(total)=896.062 E(kin)=613.159 temperature=303.846 | | Etotal =282.902 grad(E)=66.754 E(BOND)=212.396 E(ANGL)=336.214 | | E(DIHE)=0.000 E(IMPR)=92.908 E(VDW )=-280.101 E(ELEC)=-138.668 | | E(CDIH)=0.334 E(NOE )=41.495 E(PLAN)=18.323 | ------------------------------------------------------------------------------- NBONDS: found 60766 intra-atom interactions NBONDS: found 60658 intra-atom interactions NBONDS: found 60603 intra-atom interactions NBONDS: found 60657 intra-atom interactions NBONDS: found 60733 intra-atom interactions NBONDS: found 60834 intra-atom interactions NBONDS: found 60869 intra-atom interactions NBONDS: found 60944 intra-atom interactions NBONDS: found 61057 intra-atom interactions NBONDS: found 61150 intra-atom interactions --------------- step= 15000 at 7.50000 ps -------------------------------- | E(kin)+E(total)=852.562 E(kin)=594.170 temperature=294.436 | | Etotal =258.392 grad(E)=67.178 E(BOND)=210.390 E(ANGL)=332.790 | | E(DIHE)=0.000 E(IMPR)=85.206 E(VDW )=-277.312 E(ELEC)=-145.262 | | E(CDIH)=0.609 E(NOE )=36.024 E(PLAN)=15.946 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=885.432 E(kin)=605.567 temperature=300.084 | | Etotal =279.865 grad(E)=66.834 E(BOND)=207.143 E(ANGL)=338.457 | | E(DIHE)=0.000 E(IMPR)=91.680 E(VDW )=-280.867 E(ELEC)=-134.181 | | E(CDIH)=1.533 E(NOE )=40.474 E(PLAN)=15.625 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.819 E(kin)=12.147 temperature=6.019 | | Etotal =16.043 grad(E)=1.485 E(BOND)=9.211 E(ANGL)=12.142 | | E(DIHE)=0.000 E(IMPR)=6.247 E(VDW )=4.924 E(ELEC)=4.598 | | E(CDIH)=1.160 E(NOE )=5.449 E(PLAN)=2.102 | ------------------------------------------------------------------------------- --------------- averages for last 15000 steps ----------------------------- | E(kin)+E(total)=899.049 E(kin)=605.188 temperature=299.896 | | Etotal =293.861 grad(E)=65.872 E(BOND)=203.565 E(ANGL)=335.529 | | E(DIHE)=0.000 E(IMPR)=90.569 E(VDW )=-277.597 E(ELEC)=-132.743 | | E(CDIH)=2.012 E(NOE )=56.374 E(PLAN)=16.151 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 15000 steps ----------------------- | E(kin)+E(total)=35.280 E(kin)=14.123 temperature=6.998 | | Etotal =35.519 grad(E)=1.770 E(BOND)=9.971 E(ANGL)=12.952 | | E(DIHE)=0.000 E(IMPR)=6.994 E(VDW )=9.854 E(ELEC)=7.781 | | E(CDIH)=1.422 E(NOE )=18.874 E(PLAN)=2.368 | ------------------------------------------------------------------------------- NBONDS: found 61222 intra-atom interactions NBONDS: found 61333 intra-atom interactions NBONDS: found 61455 intra-atom interactions NBONDS: found 61595 intra-atom interactions NBONDS: found 61686 intra-atom interactions NBONDS: found 61697 intra-atom interactions NBONDS: found 61746 intra-atom interactions NBONDS: found 61774 intra-atom interactions NBONDS: found 61771 intra-atom interactions NBONDS: found 61758 intra-atom interactions --------------- step= 15250 at 7.62500 ps -------------------------------- | E(kin)+E(total)=870.008 E(kin)=602.084 temperature=298.358 | | Etotal =267.924 grad(E)=67.925 E(BOND)=201.461 E(ANGL)=334.100 | | E(DIHE)=0.000 E(IMPR)=97.202 E(VDW )=-283.257 E(ELEC)=-132.023 | | E(CDIH)=0.617 E(NOE )=36.501 E(PLAN)=13.324 | ------------------------------------------------------------------------------- NBONDS: found 61717 intra-atom interactions NBONDS: found 61678 intra-atom interactions NBONDS: found 61622 intra-atom interactions NBONDS: found 61574 intra-atom interactions NBONDS: found 61479 intra-atom interactions NBONDS: found 61497 intra-atom interactions NBONDS: found 61427 intra-atom interactions NBONDS: found 61362 intra-atom interactions NBONDS: found 61283 intra-atom interactions --------------- step= 15500 at 7.75000 ps -------------------------------- | E(kin)+E(total)=880.981 E(kin)=590.072 temperature=292.406 | | Etotal =290.909 grad(E)=70.348 E(BOND)=206.408 E(ANGL)=334.857 | | E(DIHE)=0.000 E(IMPR)=102.517 E(VDW )=-278.392 E(ELEC)=-134.994 | | E(CDIH)=2.875 E(NOE )=39.023 E(PLAN)=18.615 | ------------------------------------------------------------------------------- NBONDS: found 61201 intra-atom interactions NBONDS: found 61127 intra-atom interactions NBONDS: found 61056 intra-atom interactions NBONDS: found 61069 intra-atom interactions NBONDS: found 61072 intra-atom interactions NBONDS: found 61055 intra-atom interactions NBONDS: found 61007 intra-atom interactions NBONDS: found 61072 intra-atom interactions --------------- step= 15750 at 7.87500 ps -------------------------------- | E(kin)+E(total)=874.925 E(kin)=596.344 temperature=295.514 | | Etotal =278.581 grad(E)=67.957 E(BOND)=205.274 E(ANGL)=345.695 | | E(DIHE)=0.000 E(IMPR)=95.277 E(VDW )=-284.705 E(ELEC)=-140.381 | | E(CDIH)=0.510 E(NOE )=44.736 E(PLAN)=12.175 | ------------------------------------------------------------------------------- NBONDS: found 60992 intra-atom interactions NBONDS: found 60927 intra-atom interactions NBONDS: found 60891 intra-atom interactions NBONDS: found 60903 intra-atom interactions NBONDS: found 60859 intra-atom interactions NBONDS: found 60818 intra-atom interactions NBONDS: found 60789 intra-atom interactions --------------- step= 16000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=892.824 E(kin)=587.618 temperature=291.189 | | Etotal =305.205 grad(E)=69.886 E(BOND)=208.796 E(ANGL)=354.974 | | E(DIHE)=0.000 E(IMPR)=98.034 E(VDW )=-284.078 E(ELEC)=-133.179 | | E(CDIH)=1.607 E(NOE )=38.913 E(PLAN)=20.137 | ------------------------------------------------------------------------------- NBONDS: found 60763 intra-atom interactions NBONDS: found 60721 intra-atom interactions NBONDS: found 60708 intra-atom interactions NBONDS: found 60769 intra-atom interactions NBONDS: found 60794 intra-atom interactions NBONDS: found 60814 intra-atom interactions NBONDS: found 60797 intra-atom interactions NBONDS: found 60833 intra-atom interactions --------------- step= 16250 at 8.12500 ps -------------------------------- | E(kin)+E(total)=883.398 E(kin)=621.900 temperature=308.178 | | Etotal =261.498 grad(E)=65.684 E(BOND)=199.682 E(ANGL)=338.657 | | E(DIHE)=0.000 E(IMPR)=86.001 E(VDW )=-280.976 E(ELEC)=-146.282 | | E(CDIH)=0.513 E(NOE )=48.068 E(PLAN)=15.835 | ------------------------------------------------------------------------------- NBONDS: found 60894 intra-atom interactions NBONDS: found 60891 intra-atom interactions NBONDS: found 60931 intra-atom interactions NBONDS: found 60862 intra-atom interactions NBONDS: found 60879 intra-atom interactions NBONDS: found 60897 intra-atom interactions NBONDS: found 60897 intra-atom interactions NBONDS: found 60910 intra-atom interactions NBONDS: found 60950 intra-atom interactions --------------- step= 16500 at 8.25000 ps -------------------------------- | E(kin)+E(total)=882.764 E(kin)=606.580 temperature=300.586 | | Etotal =276.184 grad(E)=68.251 E(BOND)=216.697 E(ANGL)=334.458 | | E(DIHE)=0.000 E(IMPR)=86.256 E(VDW )=-289.087 E(ELEC)=-127.370 | | E(CDIH)=1.758 E(NOE )=38.310 E(PLAN)=15.163 | ------------------------------------------------------------------------------- NBONDS: found 60946 intra-atom interactions NBONDS: found 60990 intra-atom interactions NBONDS: found 61027 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.48 A apart NBONDS: found 61070 intra-atom interactions NBONDS: found 61056 intra-atom interactions NBONDS: found 61003 intra-atom interactions NBONDS: found 60958 intra-atom interactions NBONDS: found 60966 intra-atom interactions --------------- step= 16750 at 8.37500 ps -------------------------------- | E(kin)+E(total)=889.279 E(kin)=606.038 temperature=300.317 | | Etotal =283.242 grad(E)=67.276 E(BOND)=210.365 E(ANGL)=350.492 | | E(DIHE)=0.000 E(IMPR)=84.470 E(VDW )=-281.682 E(ELEC)=-136.549 | | E(CDIH)=0.208 E(NOE )=39.044 E(PLAN)=16.894 | ------------------------------------------------------------------------------- NBONDS: found 60959 intra-atom interactions NBONDS: found 60965 intra-atom interactions NBONDS: found 60968 intra-atom interactions NBONDS: found 60977 intra-atom interactions NBONDS: found 61024 intra-atom interactions NBONDS: found 61079 intra-atom interactions NBONDS: found 61100 intra-atom interactions NBONDS: found 61111 intra-atom interactions NBONDS: found 61118 intra-atom interactions NBONDS: found 61148 intra-atom interactions NBONDS: found 61178 intra-atom interactions --------------- step= 17000 at 8.50000 ps -------------------------------- | E(kin)+E(total)=887.480 E(kin)=609.950 temperature=302.256 | | Etotal =277.530 grad(E)=69.001 E(BOND)=222.991 E(ANGL)=333.822 | | E(DIHE)=0.000 E(IMPR)=82.045 E(VDW )=-287.777 E(ELEC)=-134.361 | | E(CDIH)=2.276 E(NOE )=44.774 E(PLAN)=13.762 | ------------------------------------------------------------------------------- NBONDS: found 61213 intra-atom interactions NBONDS: found 61243 intra-atom interactions NBONDS: found 61226 intra-atom interactions NBONDS: found 61229 intra-atom interactions NBONDS: found 61255 intra-atom interactions NBONDS: found 61298 intra-atom interactions NBONDS: found 61307 intra-atom interactions NBONDS: found 61302 intra-atom interactions NBONDS: found 61358 intra-atom interactions NBONDS: found 61271 intra-atom interactions --------------- step= 17250 at 8.62500 ps -------------------------------- | E(kin)+E(total)=865.985 E(kin)=618.691 temperature=306.587 | | Etotal =247.295 grad(E)=65.332 E(BOND)=201.213 E(ANGL)=332.307 | | E(DIHE)=0.000 E(IMPR)=77.589 E(VDW )=-285.475 E(ELEC)=-141.089 | | E(CDIH)=4.041 E(NOE )=42.521 E(PLAN)=16.187 | ------------------------------------------------------------------------------- NBONDS: found 61224 intra-atom interactions NBONDS: found 61164 intra-atom interactions NBONDS: found 61096 intra-atom interactions NBONDS: found 61088 intra-atom interactions NBONDS: found 61049 intra-atom interactions NBONDS: found 60990 intra-atom interactions NBONDS: found 61003 intra-atom interactions NBONDS: found 60934 intra-atom interactions NBONDS: found 60887 intra-atom interactions --------------- step= 17500 at 8.75000 ps -------------------------------- | E(kin)+E(total)=881.353 E(kin)=618.026 temperature=306.258 | | Etotal =263.327 grad(E)=66.788 E(BOND)=201.141 E(ANGL)=342.794 | | E(DIHE)=0.000 E(IMPR)=84.672 E(VDW )=-280.690 E(ELEC)=-139.050 | | E(CDIH)=0.367 E(NOE )=37.822 E(PLAN)=16.271 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=881.624 E(kin)=605.391 temperature=299.997 | | Etotal =276.232 grad(E)=68.021 E(BOND)=208.097 E(ANGL)=341.116 | | E(DIHE)=0.000 E(IMPR)=91.214 E(VDW )=-284.153 E(ELEC)=-137.109 | | E(CDIH)=1.369 E(NOE )=40.130 E(PLAN)=15.569 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.952 E(kin)=12.498 temperature=6.193 | | Etotal =16.193 grad(E)=1.524 E(BOND)=10.217 E(ANGL)=11.834 | | E(DIHE)=0.000 E(IMPR)=6.996 E(VDW )=4.292 E(ELEC)=4.843 | | E(CDIH)=1.101 E(NOE )=4.953 E(PLAN)=1.879 | ------------------------------------------------------------------------------- --------------- averages for last 17500 steps ----------------------------- | E(kin)+E(total)=896.560 E(kin)=605.217 temperature=299.910 | | Etotal =291.342 grad(E)=66.179 E(BOND)=204.212 E(ANGL)=336.327 | | E(DIHE)=0.000 E(IMPR)=90.661 E(VDW )=-278.534 E(ELEC)=-133.367 | | E(CDIH)=1.920 E(NOE )=54.054 E(PLAN)=16.068 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 17500 steps ----------------------- | E(kin)+E(total)=33.484 E(kin)=13.902 temperature=6.889 | | Etotal =34.013 grad(E)=1.893 E(BOND)=10.132 E(ANGL)=12.947 | | E(DIHE)=0.000 E(IMPR)=6.998 E(VDW )=9.546 E(ELEC)=7.588 | | E(CDIH)=1.399 E(NOE )=18.470 E(PLAN)=2.313 | ------------------------------------------------------------------------------- NBONDS: found 60912 intra-atom interactions NBONDS: found 60931 intra-atom interactions NBONDS: found 60910 intra-atom interactions NBONDS: found 60912 intra-atom interactions NBONDS: found 60942 intra-atom interactions NBONDS: found 60950 intra-atom interactions NBONDS: found 60931 intra-atom interactions NBONDS: found 60957 intra-atom interactions NBONDS: found 60954 intra-atom interactions NBONDS: found 60961 intra-atom interactions --------------- step= 17750 at 8.87500 ps -------------------------------- | E(kin)+E(total)=877.923 E(kin)=606.401 temperature=300.497 | | Etotal =271.522 grad(E)=68.886 E(BOND)=210.842 E(ANGL)=344.203 | | E(DIHE)=0.000 E(IMPR)=87.711 E(VDW )=-289.057 E(ELEC)=-139.796 | | E(CDIH)=0.483 E(NOE )=37.861 E(PLAN)=19.274 | ------------------------------------------------------------------------------- NBONDS: found 61034 intra-atom interactions NBONDS: found 61075 intra-atom interactions NBONDS: found 61174 intra-atom interactions NBONDS: found 61231 intra-atom interactions NBONDS: found 61227 intra-atom interactions NBONDS: found 61252 intra-atom interactions NBONDS: found 61264 intra-atom interactions NBONDS: found 61278 intra-atom interactions NBONDS: found 61367 intra-atom interactions --------------- step= 18000 at 9.00000 ps -------------------------------- | E(kin)+E(total)=885.569 E(kin)=620.347 temperature=307.408 | | Etotal =265.222 grad(E)=66.026 E(BOND)=214.259 E(ANGL)=331.473 | | E(DIHE)=0.000 E(IMPR)=84.458 E(VDW )=-282.627 E(ELEC)=-135.757 | | E(CDIH)=1.844 E(NOE )=35.669 E(PLAN)=15.904 | ------------------------------------------------------------------------------- NBONDS: found 61337 intra-atom interactions NBONDS: found 61424 intra-atom interactions NBONDS: found 61367 intra-atom interactions NBONDS: found 61373 intra-atom interactions NBONDS: found 61390 intra-atom interactions NBONDS: found 61326 intra-atom interactions NBONDS: found 61282 intra-atom interactions NBONDS: found 61286 intra-atom interactions --------------- step= 18250 at 9.12500 ps -------------------------------- | E(kin)+E(total)=887.226 E(kin)=594.912 temperature=294.804 | | Etotal =292.315 grad(E)=66.879 E(BOND)=231.276 E(ANGL)=353.242 | | E(DIHE)=0.000 E(IMPR)=78.645 E(VDW )=-295.454 E(ELEC)=-139.905 | | E(CDIH)=0.067 E(NOE )=47.524 E(PLAN)=16.918 | ------------------------------------------------------------------------------- NBONDS: found 61312 intra-atom interactions NBONDS: found 61389 intra-atom interactions NBONDS: found 61429 intra-atom interactions NBONDS: found 61466 intra-atom interactions NBONDS: found 61515 intra-atom interactions NBONDS: found 61554 intra-atom interactions NBONDS: found 61603 intra-atom interactions NBONDS: found 61603 intra-atom interactions NBONDS: found 61663 intra-atom interactions --------------- step= 18500 at 9.25000 ps -------------------------------- | E(kin)+E(total)=893.202 E(kin)=622.759 temperature=308.603 | | Etotal =270.443 grad(E)=68.429 E(BOND)=200.456 E(ANGL)=351.894 | | E(DIHE)=0.000 E(IMPR)=80.572 E(VDW )=-295.928 E(ELEC)=-134.717 | | E(CDIH)=2.749 E(NOE )=51.933 E(PLAN)=13.484 | ------------------------------------------------------------------------------- NBONDS: found 61748 intra-atom interactions NBONDS: found 61760 intra-atom interactions NBONDS: found 61772 intra-atom interactions NBONDS: found 61815 intra-atom interactions NBONDS: found 61853 intra-atom interactions NBONDS: found 61842 intra-atom interactions NBONDS: found 61886 intra-atom interactions NBONDS: found 61871 intra-atom interactions NBONDS: found 61900 intra-atom interactions NBONDS: found 61965 intra-atom interactions NBONDS: found 61954 intra-atom interactions NBONDS: found 62000 intra-atom interactions --------------- step= 18750 at 9.37500 ps -------------------------------- | E(kin)+E(total)=896.207 E(kin)=600.725 temperature=297.685 | | Etotal =295.482 grad(E)=68.052 E(BOND)=208.797 E(ANGL)=364.447 | | E(DIHE)=0.000 E(IMPR)=94.644 E(VDW )=-290.183 E(ELEC)=-132.735 | | E(CDIH)=3.125 E(NOE )=36.925 E(PLAN)=10.463 | ------------------------------------------------------------------------------- NBONDS: found 62021 intra-atom interactions NBONDS: found 62013 intra-atom interactions NBONDS: found 61961 intra-atom interactions NBONDS: found 61948 intra-atom interactions NBONDS: found 61922 intra-atom interactions NBONDS: found 61866 intra-atom interactions NBONDS: found 61845 intra-atom interactions NBONDS: found 61771 intra-atom interactions NBONDS: found 61698 intra-atom interactions NBONDS: found 61617 intra-atom interactions NBONDS: found 61581 intra-atom interactions --------------- step= 19000 at 9.50000 ps -------------------------------- | E(kin)+E(total)=871.096 E(kin)=602.981 temperature=298.802 | | Etotal =268.115 grad(E)=67.670 E(BOND)=217.532 E(ANGL)=339.627 | | E(DIHE)=0.000 E(IMPR)=80.950 E(VDW )=-291.432 E(ELEC)=-133.921 | | E(CDIH)=0.239 E(NOE )=39.176 E(PLAN)=15.943 | ------------------------------------------------------------------------------- NBONDS: found 61518 intra-atom interactions NBONDS: found 61455 intra-atom interactions NBONDS: found 61369 intra-atom interactions NBONDS: found 61256 intra-atom interactions NBONDS: found 61217 intra-atom interactions NBONDS: found 61165 intra-atom interactions NBONDS: found 61092 intra-atom interactions NBONDS: found 61038 intra-atom interactions NBONDS: found 61040 intra-atom interactions --------------- step= 19250 at 9.62500 ps -------------------------------- | E(kin)+E(total)=884.406 E(kin)=598.740 temperature=296.701 | | Etotal =285.666 grad(E)=69.470 E(BOND)=202.925 E(ANGL)=350.109 | | E(DIHE)=0.000 E(IMPR)=96.477 E(VDW )=-288.331 E(ELEC)=-138.049 | | E(CDIH)=1.539 E(NOE )=45.604 E(PLAN)=15.392 | ------------------------------------------------------------------------------- NBONDS: found 61050 intra-atom interactions NBONDS: found 61046 intra-atom interactions NBONDS: found 61016 intra-atom interactions NBONDS: found 61059 intra-atom interactions NBONDS: found 61094 intra-atom interactions NBONDS: found 61114 intra-atom interactions NBONDS: found 61120 intra-atom interactions NBONDS: found 61165 intra-atom interactions NBONDS: found 61171 intra-atom interactions NBONDS: found 61156 intra-atom interactions NBONDS: found 61137 intra-atom interactions NBONDS: found 61142 intra-atom interactions --------------- step= 19500 at 9.75000 ps -------------------------------- | E(kin)+E(total)=892.341 E(kin)=613.318 temperature=303.925 | | Etotal =279.024 grad(E)=66.806 E(BOND)=213.514 E(ANGL)=318.472 | | E(DIHE)=0.000 E(IMPR)=103.285 E(VDW )=-288.453 E(ELEC)=-135.134 | | E(CDIH)=1.854 E(NOE )=46.686 E(PLAN)=18.799 | ------------------------------------------------------------------------------- NBONDS: found 61143 intra-atom interactions NBONDS: found 61157 intra-atom interactions NBONDS: found 61162 intra-atom interactions NBONDS: found 61186 intra-atom interactions NBONDS: found 61241 intra-atom interactions NBONDS: found 61265 intra-atom interactions NBONDS: found 61235 intra-atom interactions NBONDS: found 61274 intra-atom interactions NBONDS: found 61317 intra-atom interactions NBONDS: found 61365 intra-atom interactions NBONDS: found 61456 intra-atom interactions NBONDS: found 61441 intra-atom interactions --------------- step= 19750 at 9.87500 ps -------------------------------- | E(kin)+E(total)=868.192 E(kin)=595.883 temperature=295.285 | | Etotal =272.309 grad(E)=66.141 E(BOND)=221.925 E(ANGL)=342.173 | | E(DIHE)=0.000 E(IMPR)=81.969 E(VDW )=-285.990 E(ELEC)=-137.634 | | E(CDIH)=0.898 E(NOE )=32.892 E(PLAN)=16.076 | ------------------------------------------------------------------------------- NBONDS: found 61450 intra-atom interactions NBONDS: found 61439 intra-atom interactions NBONDS: found 61456 intra-atom interactions NBONDS: found 61449 intra-atom interactions NBONDS: found 61467 intra-atom interactions NBONDS: found 61458 intra-atom interactions NBONDS: found 61515 intra-atom interactions NBONDS: found 61509 intra-atom interactions NBONDS: found 61505 intra-atom interactions NBONDS: found 61568 intra-atom interactions NBONDS: found 61587 intra-atom interactions NBONDS: found 61601 intra-atom interactions --------------- step= 20000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=863.636 E(kin)=616.874 temperature=305.687 | | Etotal =246.762 grad(E)=66.716 E(BOND)=207.688 E(ANGL)=342.508 | | E(DIHE)=0.000 E(IMPR)=88.074 E(VDW )=-294.339 E(ELEC)=-146.081 | | E(CDIH)=2.335 E(NOE )=33.462 E(PLAN)=13.115 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=884.000 E(kin)=605.551 temperature=300.076 | | Etotal =278.449 grad(E)=67.565 E(BOND)=213.474 E(ANGL)=346.805 | | E(DIHE)=0.000 E(IMPR)=86.314 E(VDW )=-287.466 E(ELEC)=-137.450 | | E(CDIH)=1.555 E(NOE )=39.632 E(PLAN)=15.585 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.356 E(kin)=11.963 temperature=5.928 | | Etotal =14.875 grad(E)=1.357 E(BOND)=9.732 E(ANGL)=10.707 | | E(DIHE)=0.000 E(IMPR)=5.805 E(VDW )=4.713 E(ELEC)=3.752 | | E(CDIH)=1.098 E(NOE )=5.208 E(PLAN)=2.473 | ------------------------------------------------------------------------------- --------------- averages for last 20000 steps ----------------------------- | E(kin)+E(total)=894.990 E(kin)=605.259 temperature=299.931 | | Etotal =289.731 grad(E)=66.353 E(BOND)=205.370 E(ANGL)=337.637 | | E(DIHE)=0.000 E(IMPR)=90.118 E(VDW )=-279.650 E(ELEC)=-133.877 | | E(CDIH)=1.874 E(NOE )=52.251 E(PLAN)=16.008 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 20000 steps ----------------------- | E(kin)+E(total)=31.768 E(kin)=13.675 temperature=6.777 | | Etotal =32.529 grad(E)=1.891 E(BOND)=10.537 E(ANGL)=13.153 | | E(DIHE)=0.000 E(IMPR)=7.009 E(VDW )=9.552 E(ELEC)=7.346 | | E(CDIH)=1.370 E(NOE )=18.018 E(PLAN)=2.339 | ------------------------------------------------------------------------------- NBONDS: found 61655 intra-atom interactions NBONDS: found 61716 intra-atom interactions NBONDS: found 61778 intra-atom interactions NBONDS: found 61817 intra-atom interactions NBONDS: found 61848 intra-atom interactions NBONDS: found 61893 intra-atom interactions NBONDS: found 61887 intra-atom interactions NBONDS: found 61917 intra-atom interactions NBONDS: found 61952 intra-atom interactions NBONDS: found 61957 intra-atom interactions NBONDS: found 62033 intra-atom interactions NBONDS: found 62061 intra-atom interactions --------------- step= 20250 at 10.12500 ps -------------------------------- | E(kin)+E(total)=863.833 E(kin)=599.045 temperature=296.852 | | Etotal =264.788 grad(E)=67.338 E(BOND)=210.161 E(ANGL)=345.155 | | E(DIHE)=0.000 E(IMPR)=89.487 E(VDW )=-278.201 E(ELEC)=-149.134 | | E(CDIH)=0.853 E(NOE )=33.200 E(PLAN)=13.266 | ------------------------------------------------------------------------------- NBONDS: found 62060 intra-atom interactions NBONDS: found 62079 intra-atom interactions NBONDS: found 62060 intra-atom interactions NBONDS: found 62076 intra-atom interactions NBONDS: found 62127 intra-atom interactions NBONDS: found 62079 intra-atom interactions NBONDS: found 62015 intra-atom interactions NBONDS: found 61947 intra-atom interactions NBONDS: found 61987 intra-atom interactions --------------- step= 20500 at 10.25000 ps -------------------------------- | E(kin)+E(total)=881.949 E(kin)=616.628 temperature=305.565 | | Etotal =265.321 grad(E)=67.434 E(BOND)=213.228 E(ANGL)=343.424 | | E(DIHE)=0.000 E(IMPR)=83.743 E(VDW )=-287.244 E(ELEC)=-141.923 | | E(CDIH)=0.697 E(NOE )=33.988 E(PLAN)=19.407 | ------------------------------------------------------------------------------- NBONDS: found 61939 intra-atom interactions NBONDS: found 61929 intra-atom interactions NBONDS: found 61943 intra-atom interactions NBONDS: found 61993 intra-atom interactions NBONDS: found 62021 intra-atom interactions NBONDS: found 62087 intra-atom interactions NBONDS: found 62145 intra-atom interactions NBONDS: found 62179 intra-atom interactions NBONDS: found 62204 intra-atom interactions --------------- step= 20750 at 10.37500 ps -------------------------------- | E(kin)+E(total)=861.132 E(kin)=613.485 temperature=304.007 | | Etotal =247.647 grad(E)=67.246 E(BOND)=213.087 E(ANGL)=332.621 | | E(DIHE)=0.000 E(IMPR)=87.703 E(VDW )=-293.722 E(ELEC)=-141.953 | | E(CDIH)=0.415 E(NOE )=31.338 E(PLAN)=18.159 | ------------------------------------------------------------------------------- NBONDS: found 62273 intra-atom interactions NBONDS: found 62348 intra-atom interactions NBONDS: found 62406 intra-atom interactions NBONDS: found 62538 intra-atom interactions NBONDS: found 62678 intra-atom interactions NBONDS: found 62746 intra-atom interactions NBONDS: found 62812 intra-atom interactions NBONDS: found 62824 intra-atom interactions NBONDS: found 62853 intra-atom interactions --------------- step= 21000 at 10.50000 ps -------------------------------- | E(kin)+E(total)=883.567 E(kin)=609.386 temperature=301.976 | | Etotal =274.182 grad(E)=66.483 E(BOND)=207.934 E(ANGL)=343.647 | | E(DIHE)=0.000 E(IMPR)=91.603 E(VDW )=-290.576 E(ELEC)=-136.203 | | E(CDIH)=1.362 E(NOE )=42.052 E(PLAN)=14.361 | ------------------------------------------------------------------------------- NBONDS: found 62852 intra-atom interactions NBONDS: found 62875 intra-atom interactions NBONDS: found 62852 intra-atom interactions NBONDS: found 62928 intra-atom interactions NBONDS: found 62928 intra-atom interactions NBONDS: found 62945 intra-atom interactions NBONDS: found 62974 intra-atom interactions NBONDS: found 62966 intra-atom interactions NBONDS: found 62984 intra-atom interactions --------------- step= 21250 at 10.62500 ps -------------------------------- | E(kin)+E(total)=875.795 E(kin)=621.026 temperature=307.744 | | Etotal =254.769 grad(E)=67.580 E(BOND)=209.559 E(ANGL)=330.363 | | E(DIHE)=0.000 E(IMPR)=85.094 E(VDW )=-290.161 E(ELEC)=-130.034 | | E(CDIH)=2.225 E(NOE )=36.558 E(PLAN)=11.166 | ------------------------------------------------------------------------------- NBONDS: found 62960 intra-atom interactions NBONDS: found 62911 intra-atom interactions NBONDS: found 62923 intra-atom interactions NBONDS: found 62895 intra-atom interactions NBONDS: found 62900 intra-atom interactions NBONDS: found 62943 intra-atom interactions NBONDS: found 63041 intra-atom interactions NBONDS: found 63105 intra-atom interactions --------------- step= 21500 at 10.75000 ps -------------------------------- | E(kin)+E(total)=879.940 E(kin)=590.258 temperature=292.497 | | Etotal =289.682 grad(E)=67.577 E(BOND)=211.998 E(ANGL)=359.738 | | E(DIHE)=0.000 E(IMPR)=89.183 E(VDW )=-287.118 E(ELEC)=-141.642 | | E(CDIH)=0.773 E(NOE )=40.380 E(PLAN)=16.369 | ------------------------------------------------------------------------------- NBONDS: found 63138 intra-atom interactions NBONDS: found 63145 intra-atom interactions NBONDS: found 63144 intra-atom interactions NBONDS: found 63083 intra-atom interactions NBONDS: found 63048 intra-atom interactions NBONDS: found 63003 intra-atom interactions NBONDS: found 62982 intra-atom interactions NBONDS: found 62932 intra-atom interactions NBONDS: found 62925 intra-atom interactions --------------- step= 21750 at 10.87500 ps -------------------------------- | E(kin)+E(total)=875.858 E(kin)=613.082 temperature=303.808 | | Etotal =262.776 grad(E)=65.394 E(BOND)=203.190 E(ANGL)=353.970 | | E(DIHE)=0.000 E(IMPR)=81.002 E(VDW )=-293.077 E(ELEC)=-135.333 | | E(CDIH)=1.356 E(NOE )=35.027 E(PLAN)=16.640 | ------------------------------------------------------------------------------- NBONDS: found 62973 intra-atom interactions NBONDS: found 63004 intra-atom interactions NBONDS: found 63055 intra-atom interactions NBONDS: found 63120 intra-atom interactions NBONDS: found 63209 intra-atom interactions NBONDS: found 63269 intra-atom interactions NBONDS: found 63191 intra-atom interactions NBONDS: found 63163 intra-atom interactions --------------- step= 22000 at 11.00000 ps -------------------------------- | E(kin)+E(total)=881.141 E(kin)=603.922 temperature=299.269 | | Etotal =277.218 grad(E)=69.596 E(BOND)=199.613 E(ANGL)=356.755 | | E(DIHE)=0.000 E(IMPR)=96.535 E(VDW )=-292.199 E(ELEC)=-139.041 | | E(CDIH)=1.081 E(NOE )=38.550 E(PLAN)=15.925 | ------------------------------------------------------------------------------- NBONDS: found 63185 intra-atom interactions NBONDS: found 63154 intra-atom interactions NBONDS: found 63103 intra-atom interactions NBONDS: found 63140 intra-atom interactions NBONDS: found 63134 intra-atom interactions NBONDS: found 63175 intra-atom interactions NBONDS: found 63277 intra-atom interactions --------------- step= 22250 at 11.12500 ps -------------------------------- | E(kin)+E(total)=891.738 E(kin)=607.764 temperature=301.172 | | Etotal =283.974 grad(E)=66.813 E(BOND)=211.600 E(ANGL)=340.250 | | E(DIHE)=0.000 E(IMPR)=99.405 E(VDW )=-291.641 E(ELEC)=-132.880 | | E(CDIH)=2.153 E(NOE )=41.401 E(PLAN)=13.688 | ------------------------------------------------------------------------------- NBONDS: found 63313 intra-atom interactions NBONDS: found 63259 intra-atom interactions NBONDS: found 63285 intra-atom interactions NBONDS: found 63169 intra-atom interactions NBONDS: found 63060 intra-atom interactions NBONDS: found 63018 intra-atom interactions --------------- step= 22500 at 11.25000 ps -------------------------------- | E(kin)+E(total)=895.478 E(kin)=598.945 temperature=296.802 | | Etotal =296.533 grad(E)=69.346 E(BOND)=218.310 E(ANGL)=359.916 | | E(DIHE)=0.000 E(IMPR)=86.882 E(VDW )=-294.289 E(ELEC)=-130.316 | | E(CDIH)=1.253 E(NOE )=38.970 E(PLAN)=15.807 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=878.273 E(kin)=605.352 temperature=299.977 | | Etotal =272.921 grad(E)=67.476 E(BOND)=209.454 E(ANGL)=347.284 | | E(DIHE)=0.000 E(IMPR)=88.132 E(VDW )=-290.958 E(ELEC)=-137.784 | | E(CDIH)=1.561 E(NOE )=39.797 E(PLAN)=15.436 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.908 E(kin)=12.492 temperature=6.190 | | Etotal =16.233 grad(E)=1.427 E(BOND)=9.973 E(ANGL)=11.565 | | E(DIHE)=0.000 E(IMPR)=6.075 E(VDW )=4.530 E(ELEC)=6.308 | | E(CDIH)=1.210 E(NOE )=5.136 E(PLAN)=2.305 | ------------------------------------------------------------------------------- --------------- averages for last 22500 steps ----------------------------- | E(kin)+E(total)=893.132 E(kin)=605.269 temperature=299.936 | | Etotal =287.863 grad(E)=66.477 E(BOND)=205.824 E(ANGL)=338.709 | | E(DIHE)=0.000 E(IMPR)=89.897 E(VDW )=-280.907 E(ELEC)=-134.311 | | E(CDIH)=1.839 E(NOE )=50.867 E(PLAN)=15.944 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 22500 steps ----------------------- | E(kin)+E(total)=30.625 E(kin)=13.549 temperature=6.714 | | Etotal =31.587 grad(E)=1.879 E(BOND)=10.555 E(ANGL)=13.336 | | E(DIHE)=0.000 E(IMPR)=6.940 E(VDW )=9.798 E(ELEC)=7.342 | | E(CDIH)=1.357 E(NOE )=17.517 E(PLAN)=2.342 | ------------------------------------------------------------------------------- NBONDS: found 62893 intra-atom interactions NBONDS: found 62857 intra-atom interactions NBONDS: found 62806 intra-atom interactions NBONDS: found 62660 intra-atom interactions NBONDS: found 62554 intra-atom interactions NBONDS: found 62484 intra-atom interactions NBONDS: found 62492 intra-atom interactions --------------- step= 22750 at 11.37500 ps -------------------------------- | E(kin)+E(total)=881.129 E(kin)=616.429 temperature=305.467 | | Etotal =264.699 grad(E)=67.895 E(BOND)=202.950 E(ANGL)=340.801 | | E(DIHE)=0.000 E(IMPR)=84.963 E(VDW )=-289.053 E(ELEC)=-134.849 | | E(CDIH)=0.770 E(NOE )=42.884 E(PLAN)=16.234 | ------------------------------------------------------------------------------- NBONDS: found 62504 intra-atom interactions NBONDS: found 62504 intra-atom interactions NBONDS: found 62480 intra-atom interactions NBONDS: found 62502 intra-atom interactions NBONDS: found 62507 intra-atom interactions NBONDS: found 62515 intra-atom interactions NBONDS: found 62492 intra-atom interactions NBONDS: found 62379 intra-atom interactions NBONDS: found 62334 intra-atom interactions NBONDS: found 62289 intra-atom interactions NBONDS: found 62223 intra-atom interactions --------------- step= 23000 at 11.50000 ps -------------------------------- | E(kin)+E(total)=883.756 E(kin)=612.550 temperature=303.544 | | Etotal =271.206 grad(E)=66.400 E(BOND)=218.773 E(ANGL)=344.182 | | E(DIHE)=0.000 E(IMPR)=75.963 E(VDW )=-284.975 E(ELEC)=-137.315 | | E(CDIH)=1.039 E(NOE )=36.443 E(PLAN)=17.097 | ------------------------------------------------------------------------------- NBONDS: found 62171 intra-atom interactions NBONDS: found 62131 intra-atom interactions NBONDS: found 62170 intra-atom interactions NBONDS: found 62172 intra-atom interactions NBONDS: found 62127 intra-atom interactions NBONDS: found 62094 intra-atom interactions NBONDS: found 62107 intra-atom interactions NBONDS: found 62117 intra-atom interactions NBONDS: found 62105 intra-atom interactions --------------- step= 23250 at 11.62500 ps -------------------------------- | E(kin)+E(total)=898.262 E(kin)=593.898 temperature=294.301 | | Etotal =304.364 grad(E)=69.922 E(BOND)=221.839 E(ANGL)=350.131 | | E(DIHE)=0.000 E(IMPR)=96.062 E(VDW )=-299.668 E(ELEC)=-126.156 | | E(CDIH)=0.754 E(NOE )=44.269 E(PLAN)=17.133 | ------------------------------------------------------------------------------- NBONDS: found 62205 intra-atom interactions NBONDS: found 62269 intra-atom interactions NBONDS: found 62342 intra-atom interactions NBONDS: found 62481 intra-atom interactions NBONDS: found 62507 intra-atom interactions NBONDS: found 62478 intra-atom interactions NBONDS: found 62453 intra-atom interactions NBONDS: found 62480 intra-atom interactions --------------- step= 23500 at 11.75000 ps -------------------------------- | E(kin)+E(total)=894.375 E(kin)=599.300 temperature=296.978 | | Etotal =295.075 grad(E)=67.034 E(BOND)=231.454 E(ANGL)=340.041 | | E(DIHE)=0.000 E(IMPR)=88.437 E(VDW )=-291.910 E(ELEC)=-134.542 | | E(CDIH)=2.646 E(NOE )=44.185 E(PLAN)=14.763 | ------------------------------------------------------------------------------- NBONDS: found 62438 intra-atom interactions NBONDS: found 62409 intra-atom interactions NBONDS: found 62435 intra-atom interactions NBONDS: found 62426 intra-atom interactions NBONDS: found 62417 intra-atom interactions NBONDS: found 62415 intra-atom interactions NBONDS: found 62438 intra-atom interactions --------------- step= 23750 at 11.87500 ps -------------------------------- | E(kin)+E(total)=887.598 E(kin)=605.336 temperature=299.969 | | Etotal =282.262 grad(E)=68.288 E(BOND)=219.597 E(ANGL)=350.604 | | E(DIHE)=0.000 E(IMPR)=75.857 E(VDW )=-292.253 E(ELEC)=-129.933 | | E(CDIH)=0.723 E(NOE )=41.290 E(PLAN)=16.377 | ------------------------------------------------------------------------------- NBONDS: found 62470 intra-atom interactions NBONDS: found 62472 intra-atom interactions NBONDS: found 62483 intra-atom interactions NBONDS: found 62474 intra-atom interactions NBONDS: found 62481 intra-atom interactions NBONDS: found 62546 intra-atom interactions NBONDS: found 62519 intra-atom interactions --------------- step= 24000 at 12.00000 ps -------------------------------- | E(kin)+E(total)=910.445 E(kin)=599.932 temperature=297.291 | | Etotal =310.513 grad(E)=69.230 E(BOND)=208.413 E(ANGL)=368.274 | | E(DIHE)=0.000 E(IMPR)=96.384 E(VDW )=-294.821 E(ELEC)=-126.261 | | E(CDIH)=0.421 E(NOE )=41.754 E(PLAN)=16.349 | ------------------------------------------------------------------------------- NBONDS: found 62532 intra-atom interactions NBONDS: found 62478 intra-atom interactions NBONDS: found 62408 intra-atom interactions NBONDS: found 62401 intra-atom interactions NBONDS: found 62391 intra-atom interactions NBONDS: found 62431 intra-atom interactions NBONDS: found 62543 intra-atom interactions --------------- step= 24250 at 12.12500 ps -------------------------------- | E(kin)+E(total)=898.223 E(kin)=584.172 temperature=289.482 | | Etotal =314.051 grad(E)=68.853 E(BOND)=226.311 E(ANGL)=363.446 | | E(DIHE)=0.000 E(IMPR)=91.032 E(VDW )=-290.253 E(ELEC)=-136.763 | | E(CDIH)=0.052 E(NOE )=44.015 E(PLAN)=16.211 | ------------------------------------------------------------------------------- NBONDS: found 62629 intra-atom interactions NBONDS: found 62658 intra-atom interactions NBONDS: found 62709 intra-atom interactions NBONDS: found 62767 intra-atom interactions NBONDS: found 62863 intra-atom interactions NBONDS: found 62934 intra-atom interactions NBONDS: found 62934 intra-atom interactions --------------- step= 24500 at 12.25000 ps -------------------------------- | E(kin)+E(total)=885.973 E(kin)=593.893 temperature=294.299 | | Etotal =292.081 grad(E)=67.794 E(BOND)=221.082 E(ANGL)=353.297 | | E(DIHE)=0.000 E(IMPR)=98.304 E(VDW )=-284.703 E(ELEC)=-147.693 | | E(CDIH)=1.375 E(NOE )=34.744 E(PLAN)=15.674 | ------------------------------------------------------------------------------- NBONDS: found 62980 intra-atom interactions NBONDS: found 62899 intra-atom interactions NBONDS: found 62741 intra-atom interactions NBONDS: found 62713 intra-atom interactions NBONDS: found 62770 intra-atom interactions --------------- step= 24750 at 12.37500 ps -------------------------------- | E(kin)+E(total)=887.015 E(kin)=606.301 temperature=300.448 | | Etotal =280.714 grad(E)=68.638 E(BOND)=210.494 E(ANGL)=353.038 | | E(DIHE)=0.000 E(IMPR)=85.825 E(VDW )=-294.624 E(ELEC)=-137.276 | | E(CDIH)=0.354 E(NOE )=44.666 E(PLAN)=18.238 | ------------------------------------------------------------------------------- NBONDS: found 62791 intra-atom interactions NBONDS: found 62885 intra-atom interactions NBONDS: found 62948 intra-atom interactions NBONDS: found 62924 intra-atom interactions NBONDS: found 62979 intra-atom interactions NBONDS: found 62994 intra-atom interactions --------------- step= 25000 at 12.50000 ps -------------------------------- | E(kin)+E(total)=891.074 E(kin)=598.392 temperature=296.529 | | Etotal =292.682 grad(E)=72.502 E(BOND)=240.480 E(ANGL)=350.719 | | E(DIHE)=0.000 E(IMPR)=72.672 E(VDW )=-291.963 E(ELEC)=-131.938 | | E(CDIH)=0.471 E(NOE )=35.978 E(PLAN)=16.263 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=890.287 E(kin)=605.505 temperature=300.053 | | Etotal =284.782 grad(E)=68.190 E(BOND)=211.872 E(ANGL)=353.961 | | E(DIHE)=0.000 E(IMPR)=87.774 E(VDW )=-291.587 E(ELEC)=-134.759 | | E(CDIH)=1.302 E(NOE )=40.166 E(PLAN)=16.052 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.450 E(kin)=12.200 temperature=6.046 | | Etotal =15.056 grad(E)=1.440 E(BOND)=9.769 E(ANGL)=12.211 | | E(DIHE)=0.000 E(IMPR)=5.947 E(VDW )=4.393 E(ELEC)=5.841 | | E(CDIH)=1.157 E(NOE )=4.902 E(PLAN)=1.728 | ------------------------------------------------------------------------------- --------------- averages for last 25000 steps ----------------------------- | E(kin)+E(total)=892.848 E(kin)=605.293 temperature=299.948 | | Etotal =287.555 grad(E)=66.649 E(BOND)=206.429 E(ANGL)=340.234 | | E(DIHE)=0.000 E(IMPR)=89.685 E(VDW )=-281.975 E(ELEC)=-134.356 | | E(CDIH)=1.786 E(NOE )=49.797 E(PLAN)=15.955 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 25000 steps ----------------------- | E(kin)+E(total)=29.219 E(kin)=13.421 temperature=6.650 | | Etotal =30.356 grad(E)=1.910 E(BOND)=10.635 E(ANGL)=13.996 | | E(DIHE)=0.000 E(IMPR)=6.877 E(VDW )=9.930 E(ELEC)=7.207 | | E(CDIH)=1.348 E(NOE )=16.996 E(PLAN)=2.289 | ------------------------------------------------------------------------------- NBONDS: found 62901 intra-atom interactions NBONDS: found 62758 intra-atom interactions %atoms "A -13 -ADE -H2' " and "A -14 -ADE -O4' " only 1.47 A apart NBONDS: found 62721 intra-atom interactions NBONDS: found 62629 intra-atom interactions NBONDS: found 62622 intra-atom interactions NBONDS: found 62605 intra-atom interactions NBONDS: found 62649 intra-atom interactions --------------- step= 25250 at 12.62500 ps -------------------------------- | E(kin)+E(total)=899.185 E(kin)=604.734 temperature=299.671 | | Etotal =294.452 grad(E)=69.180 E(BOND)=212.249 E(ANGL)=349.765 | | E(DIHE)=0.000 E(IMPR)=98.444 E(VDW )=-288.990 E(ELEC)=-146.078 | | E(CDIH)=0.910 E(NOE )=41.754 E(PLAN)=26.397 | ------------------------------------------------------------------------------- NBONDS: found 62742 intra-atom interactions NBONDS: found 62827 intra-atom interactions NBONDS: found 62872 intra-atom interactions NBONDS: found 62932 intra-atom interactions NBONDS: found 62989 intra-atom interactions NBONDS: found 63035 intra-atom interactions --------------- step= 25500 at 12.75000 ps -------------------------------- | E(kin)+E(total)=875.934 E(kin)=611.746 temperature=303.146 | | Etotal =264.189 grad(E)=67.840 E(BOND)=208.195 E(ANGL)=328.163 | | E(DIHE)=0.000 E(IMPR)=92.946 E(VDW )=-295.526 E(ELEC)=-131.631 | | E(CDIH)=2.060 E(NOE )=44.623 E(PLAN)=15.359 | ------------------------------------------------------------------------------- NBONDS: found 63107 intra-atom interactions NBONDS: found 63157 intra-atom interactions NBONDS: found 63224 intra-atom interactions NBONDS: found 63255 intra-atom interactions NBONDS: found 63199 intra-atom interactions NBONDS: found 63224 intra-atom interactions NBONDS: found 63295 intra-atom interactions NBONDS: found 63312 intra-atom interactions --------------- step= 25750 at 12.87500 ps -------------------------------- | E(kin)+E(total)=894.437 E(kin)=604.970 temperature=299.788 | | Etotal =289.468 grad(E)=69.175 E(BOND)=211.560 E(ANGL)=340.600 | | E(DIHE)=0.000 E(IMPR)=102.898 E(VDW )=-283.917 E(ELEC)=-135.469 | | E(CDIH)=0.462 E(NOE )=35.851 E(PLAN)=17.481 | ------------------------------------------------------------------------------- NBONDS: found 63336 intra-atom interactions NBONDS: found 63340 intra-atom interactions NBONDS: found 63258 intra-atom interactions NBONDS: found 63203 intra-atom interactions NBONDS: found 63160 intra-atom interactions NBONDS: found 63106 intra-atom interactions NBONDS: found 63118 intra-atom interactions NBONDS: found 63085 intra-atom interactions --------------- step= 26000 at 13.00000 ps -------------------------------- | E(kin)+E(total)=879.411 E(kin)=591.040 temperature=292.885 | | Etotal =288.371 grad(E)=69.468 E(BOND)=208.403 E(ANGL)=360.287 | | E(DIHE)=0.000 E(IMPR)=93.069 E(VDW )=-291.948 E(ELEC)=-136.833 | | E(CDIH)=0.006 E(NOE )=43.296 E(PLAN)=12.090 | ------------------------------------------------------------------------------- NBONDS: found 63012 intra-atom interactions NBONDS: found 62964 intra-atom interactions NBONDS: found 62911 intra-atom interactions NBONDS: found 62845 intra-atom interactions NBONDS: found 62824 intra-atom interactions NBONDS: found 62737 intra-atom interactions NBONDS: found 62671 intra-atom interactions --------------- step= 26250 at 13.12500 ps -------------------------------- | E(kin)+E(total)=883.357 E(kin)=631.473 temperature=312.921 | | Etotal =251.884 grad(E)=66.522 E(BOND)=185.935 E(ANGL)=348.387 | | E(DIHE)=0.000 E(IMPR)=93.688 E(VDW )=-295.865 E(ELEC)=-141.265 | | E(CDIH)=0.735 E(NOE )=43.327 E(PLAN)=16.944 | ------------------------------------------------------------------------------- NBONDS: found 62664 intra-atom interactions NBONDS: found 62632 intra-atom interactions NBONDS: found 62593 intra-atom interactions NBONDS: found 62561 intra-atom interactions NBONDS: found 62479 intra-atom interactions NBONDS: found 62406 intra-atom interactions --------------- step= 26500 at 13.25000 ps -------------------------------- | E(kin)+E(total)=875.433 E(kin)=613.381 temperature=303.956 | | Etotal =262.053 grad(E)=67.243 E(BOND)=204.205 E(ANGL)=344.911 | | E(DIHE)=0.000 E(IMPR)=87.022 E(VDW )=-283.223 E(ELEC)=-146.533 | | E(CDIH)=0.348 E(NOE )=38.989 E(PLAN)=16.334 | ------------------------------------------------------------------------------- NBONDS: found 62370 intra-atom interactions NBONDS: found 62302 intra-atom interactions NBONDS: found 62225 intra-atom interactions NBONDS: found 62173 intra-atom interactions NBONDS: found 62138 intra-atom interactions NBONDS: found 62145 intra-atom interactions --------------- step= 26750 at 13.37500 ps -------------------------------- | E(kin)+E(total)=884.091 E(kin)=594.755 temperature=294.726 | | Etotal =289.336 grad(E)=67.430 E(BOND)=222.625 E(ANGL)=344.286 | | E(DIHE)=0.000 E(IMPR)=87.997 E(VDW )=-278.371 E(ELEC)=-137.511 | | E(CDIH)=2.139 E(NOE )=30.977 E(PLAN)=17.194 | ------------------------------------------------------------------------------- NBONDS: found 62168 intra-atom interactions NBONDS: found 62251 intra-atom interactions NBONDS: found 62215 intra-atom interactions NBONDS: found 62237 intra-atom interactions NBONDS: found 62252 intra-atom interactions NBONDS: found 62235 intra-atom interactions NBONDS: found 62283 intra-atom interactions --------------- step= 27000 at 13.50000 ps -------------------------------- | E(kin)+E(total)=876.568 E(kin)=607.673 temperature=301.127 | | Etotal =268.895 grad(E)=68.296 E(BOND)=205.266 E(ANGL)=355.058 | | E(DIHE)=0.000 E(IMPR)=82.873 E(VDW )=-291.221 E(ELEC)=-136.760 | | E(CDIH)=1.386 E(NOE )=37.708 E(PLAN)=14.587 | ------------------------------------------------------------------------------- NBONDS: found 62290 intra-atom interactions NBONDS: found 62292 intra-atom interactions NBONDS: found 62341 intra-atom interactions NBONDS: found 62397 intra-atom interactions NBONDS: found 62386 intra-atom interactions NBONDS: found 62359 intra-atom interactions --------------- step= 27250 at 13.62500 ps -------------------------------- | E(kin)+E(total)=902.376 E(kin)=591.501 temperature=293.114 | | Etotal =310.875 grad(E)=70.611 E(BOND)=230.812 E(ANGL)=350.273 | | E(DIHE)=0.000 E(IMPR)=97.756 E(VDW )=-284.983 E(ELEC)=-138.237 | | E(CDIH)=3.439 E(NOE )=37.785 E(PLAN)=14.030 | ------------------------------------------------------------------------------- NBONDS: found 62274 intra-atom interactions NBONDS: found 62155 intra-atom interactions NBONDS: found 62043 intra-atom interactions NBONDS: found 61954 intra-atom interactions NBONDS: found 61931 intra-atom interactions --------------- step= 27500 at 13.75000 ps -------------------------------- | E(kin)+E(total)=882.275 E(kin)=612.315 temperature=303.428 | | Etotal =269.960 grad(E)=68.674 E(BOND)=225.092 E(ANGL)=323.821 | | E(DIHE)=0.000 E(IMPR)=86.227 E(VDW )=-279.766 E(ELEC)=-145.019 | | E(CDIH)=1.750 E(NOE )=42.597 E(PLAN)=15.258 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=880.289 E(kin)=605.523 temperature=300.062 | | Etotal =274.766 grad(E)=68.208 E(BOND)=208.771 E(ANGL)=344.891 | | E(DIHE)=0.000 E(IMPR)=91.782 E(VDW )=-288.951 E(ELEC)=-139.529 | | E(CDIH)=1.440 E(NOE )=40.664 E(PLAN)=15.698 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.508 E(kin)=12.810 temperature=6.348 | | Etotal =14.910 grad(E)=1.390 E(BOND)=9.796 E(ANGL)=11.334 | | E(DIHE)=0.000 E(IMPR)=6.558 E(VDW )=5.112 E(ELEC)=5.680 | | E(CDIH)=1.165 E(NOE )=5.397 E(PLAN)=2.758 | ------------------------------------------------------------------------------- --------------- averages for last 27500 steps ----------------------------- | E(kin)+E(total)=891.706 E(kin)=605.314 temperature=299.958 | | Etotal =286.392 grad(E)=66.790 E(BOND)=206.642 E(ANGL)=340.658 | | E(DIHE)=0.000 E(IMPR)=89.876 E(VDW )=-282.609 E(ELEC)=-134.826 | | E(CDIH)=1.754 E(NOE )=48.967 E(PLAN)=15.932 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 27500 steps ----------------------- | E(kin)+E(total)=28.210 E(kin)=13.366 temperature=6.624 | | Etotal =29.520 grad(E)=1.922 E(BOND)=10.583 E(ANGL)=13.841 | | E(DIHE)=0.000 E(IMPR)=6.875 E(VDW )=9.800 E(ELEC)=7.236 | | E(CDIH)=1.336 E(NOE )=16.497 E(PLAN)=2.336 | ------------------------------------------------------------------------------- NBONDS: found 61865 intra-atom interactions NBONDS: found 61727 intra-atom interactions NBONDS: found 61703 intra-atom interactions NBONDS: found 61646 intra-atom interactions NBONDS: found 61566 intra-atom interactions NBONDS: found 61567 intra-atom interactions NBONDS: found 61622 intra-atom interactions --------------- step= 27750 at 13.87500 ps -------------------------------- | E(kin)+E(total)=875.120 E(kin)=596.021 temperature=295.353 | | Etotal =279.099 grad(E)=71.446 E(BOND)=225.081 E(ANGL)=358.821 | | E(DIHE)=0.000 E(IMPR)=84.850 E(VDW )=-286.801 E(ELEC)=-150.530 | | E(CDIH)=1.641 E(NOE )=31.596 E(PLAN)=14.441 | ------------------------------------------------------------------------------- NBONDS: found 61676 intra-atom interactions NBONDS: found 61742 intra-atom interactions NBONDS: found 61780 intra-atom interactions NBONDS: found 61861 intra-atom interactions NBONDS: found 61950 intra-atom interactions NBONDS: found 62009 intra-atom interactions NBONDS: found 62071 intra-atom interactions --------------- step= 28000 at 14.00000 ps -------------------------------- | E(kin)+E(total)=880.176 E(kin)=612.586 temperature=303.562 | | Etotal =267.590 grad(E)=66.999 E(BOND)=210.623 E(ANGL)=354.401 | | E(DIHE)=0.000 E(IMPR)=85.735 E(VDW )=-284.478 E(ELEC)=-150.897 | | E(CDIH)=0.404 E(NOE )=32.941 E(PLAN)=18.861 | ------------------------------------------------------------------------------- NBONDS: found 62031 intra-atom interactions NBONDS: found 61966 intra-atom interactions NBONDS: found 61951 intra-atom interactions NBONDS: found 61957 intra-atom interactions NBONDS: found 61952 intra-atom interactions NBONDS: found 62013 intra-atom interactions NBONDS: found 61996 intra-atom interactions --------------- step= 28250 at 14.12500 ps -------------------------------- | E(kin)+E(total)=877.210 E(kin)=606.177 temperature=300.386 | | Etotal =271.034 grad(E)=66.748 E(BOND)=220.170 E(ANGL)=329.805 | | E(DIHE)=0.000 E(IMPR)=92.711 E(VDW )=-288.589 E(ELEC)=-137.164 | | E(CDIH)=1.802 E(NOE )=35.381 E(PLAN)=16.919 | ------------------------------------------------------------------------------- NBONDS: found 62096 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.45 A apart NBONDS: found 62129 intra-atom interactions NBONDS: found 62127 intra-atom interactions NBONDS: found 62180 intra-atom interactions NBONDS: found 62192 intra-atom interactions NBONDS: found 62131 intra-atom interactions NBONDS: found 62100 intra-atom interactions NBONDS: found 61969 intra-atom interactions --------------- step= 28500 at 14.25000 ps -------------------------------- | E(kin)+E(total)=881.051 E(kin)=596.438 temperature=295.560 | | Etotal =284.613 grad(E)=68.670 E(BOND)=215.321 E(ANGL)=349.019 | | E(DIHE)=0.000 E(IMPR)=86.667 E(VDW )=-293.735 E(ELEC)=-139.021 | | E(CDIH)=1.697 E(NOE )=49.135 E(PLAN)=15.530 | ------------------------------------------------------------------------------- NBONDS: found 61940 intra-atom interactions NBONDS: found 61931 intra-atom interactions NBONDS: found 61892 intra-atom interactions NBONDS: found 61928 intra-atom interactions NBONDS: found 61965 intra-atom interactions NBONDS: found 61993 intra-atom interactions NBONDS: found 62029 intra-atom interactions NBONDS: found 62034 intra-atom interactions --------------- step= 28750 at 14.37500 ps -------------------------------- | E(kin)+E(total)=883.634 E(kin)=601.663 temperature=298.149 | | Etotal =281.971 grad(E)=69.949 E(BOND)=202.357 E(ANGL)=364.598 | | E(DIHE)=0.000 E(IMPR)=88.136 E(VDW )=-288.074 E(ELEC)=-140.373 | | E(CDIH)=1.831 E(NOE )=37.359 E(PLAN)=16.137 | ------------------------------------------------------------------------------- NBONDS: found 62025 intra-atom interactions NBONDS: found 61991 intra-atom interactions NBONDS: found 61924 intra-atom interactions NBONDS: found 61823 intra-atom interactions NBONDS: found 61831 intra-atom interactions NBONDS: found 61698 intra-atom interactions --------------- step= 29000 at 14.50000 ps -------------------------------- | E(kin)+E(total)=878.108 E(kin)=600.666 temperature=297.655 | | Etotal =277.442 grad(E)=66.390 E(BOND)=226.502 E(ANGL)=332.489 | | E(DIHE)=0.000 E(IMPR)=84.132 E(VDW )=-290.686 E(ELEC)=-134.303 | | E(CDIH)=1.431 E(NOE )=45.390 E(PLAN)=12.486 | ------------------------------------------------------------------------------- NBONDS: found 61657 intra-atom interactions NBONDS: found 61698 intra-atom interactions NBONDS: found 61721 intra-atom interactions NBONDS: found 61723 intra-atom interactions NBONDS: found 61804 intra-atom interactions NBONDS: found 61796 intra-atom interactions NBONDS: found 61818 intra-atom interactions NBONDS: found 61802 intra-atom interactions --------------- step= 29250 at 14.62500 ps -------------------------------- | E(kin)+E(total)=870.663 E(kin)=581.736 temperature=288.274 | | Etotal =288.927 grad(E)=69.390 E(BOND)=209.496 E(ANGL)=358.806 | | E(DIHE)=0.000 E(IMPR)=95.277 E(VDW )=-289.671 E(ELEC)=-144.826 | | E(CDIH)=0.990 E(NOE )=43.679 E(PLAN)=15.177 | ------------------------------------------------------------------------------- NBONDS: found 61849 intra-atom interactions NBONDS: found 61937 intra-atom interactions NBONDS: found 62035 intra-atom interactions NBONDS: found 62164 intra-atom interactions NBONDS: found 62221 intra-atom interactions NBONDS: found 62269 intra-atom interactions NBONDS: found 62234 intra-atom interactions --------------- step= 29500 at 14.75000 ps -------------------------------- | E(kin)+E(total)=864.240 E(kin)=604.921 temperature=299.764 | | Etotal =259.319 grad(E)=65.088 E(BOND)=226.669 E(ANGL)=334.984 | | E(DIHE)=0.000 E(IMPR)=79.923 E(VDW )=-283.795 E(ELEC)=-148.001 | | E(CDIH)=1.390 E(NOE )=33.990 E(PLAN)=14.159 | ------------------------------------------------------------------------------- NBONDS: found 62243 intra-atom interactions NBONDS: found 62197 intra-atom interactions NBONDS: found 62175 intra-atom interactions NBONDS: found 62132 intra-atom interactions NBONDS: found 62071 intra-atom interactions NBONDS: found 61999 intra-atom interactions NBONDS: found 61962 intra-atom interactions --------------- step= 29750 at 14.87500 ps -------------------------------- | E(kin)+E(total)=892.447 E(kin)=623.416 temperature=308.929 | | Etotal =269.031 grad(E)=67.166 E(BOND)=211.934 E(ANGL)=343.996 | | E(DIHE)=0.000 E(IMPR)=86.953 E(VDW )=-296.233 E(ELEC)=-134.467 | | E(CDIH)=2.290 E(NOE )=37.999 E(PLAN)=16.558 | ------------------------------------------------------------------------------- NBONDS: found 62022 intra-atom interactions NBONDS: found 62010 intra-atom interactions NBONDS: found 62019 intra-atom interactions NBONDS: found 62008 intra-atom interactions NBONDS: found 62030 intra-atom interactions NBONDS: found 62189 intra-atom interactions NBONDS: found 62188 intra-atom interactions NBONDS: found 62219 intra-atom interactions NBONDS: found 62218 intra-atom interactions --------------- step= 30000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=884.126 E(kin)=603.424 temperature=299.022 | | Etotal =280.703 grad(E)=67.612 E(BOND)=221.966 E(ANGL)=343.516 | | E(DIHE)=0.000 E(IMPR)=93.085 E(VDW )=-285.164 E(ELEC)=-138.703 | | E(CDIH)=0.345 E(NOE )=30.914 E(PLAN)=14.742 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=880.122 E(kin)=605.456 temperature=300.029 | | Etotal =274.666 grad(E)=67.400 E(BOND)=214.042 E(ANGL)=345.964 | | E(DIHE)=0.000 E(IMPR)=86.716 E(VDW )=-286.972 E(ELEC)=-141.464 | | E(CDIH)=1.554 E(NOE )=39.229 E(PLAN)=15.596 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.901 E(kin)=11.941 temperature=5.917 | | Etotal =15.062 grad(E)=1.363 E(BOND)=9.499 E(ANGL)=12.159 | | E(DIHE)=0.000 E(IMPR)=6.204 E(VDW )=4.119 E(ELEC)=5.370 | | E(CDIH)=1.118 E(NOE )=5.415 E(PLAN)=2.072 | ------------------------------------------------------------------------------- --------------- averages for last 30000 steps ----------------------------- | E(kin)+E(total)=890.741 E(kin)=605.326 temperature=299.964 | | Etotal =285.415 grad(E)=66.841 E(BOND)=207.258 E(ANGL)=341.100 | | E(DIHE)=0.000 E(IMPR)=89.612 E(VDW )=-282.973 E(ELEC)=-135.380 | | E(CDIH)=1.738 E(NOE )=48.155 E(PLAN)=15.904 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 30000 steps ----------------------- | E(kin)+E(total)=27.347 E(kin)=13.254 temperature=6.568 | | Etotal =28.779 grad(E)=1.889 E(BOND)=10.694 E(ANGL)=13.787 | | E(DIHE)=0.000 E(IMPR)=6.877 E(VDW )=9.534 E(ELEC)=7.333 | | E(CDIH)=1.321 E(NOE )=16.098 E(PLAN)=2.317 | ------------------------------------------------------------------------------- NBONDS: found 62298 intra-atom interactions NBONDS: found 62308 intra-atom interactions NBONDS: found 62338 intra-atom interactions NBONDS: found 62320 intra-atom interactions NBONDS: found 62325 intra-atom interactions NBONDS: found 62362 intra-atom interactions NBONDS: found 62378 intra-atom interactions --------------- step= 30250 at 15.12500 ps -------------------------------- | E(kin)+E(total)=876.392 E(kin)=628.545 temperature=311.470 | | Etotal =247.847 grad(E)=63.580 E(BOND)=189.464 E(ANGL)=347.729 | | E(DIHE)=0.000 E(IMPR)=86.944 E(VDW )=-287.722 E(ELEC)=-139.700 | | E(CDIH)=0.148 E(NOE )=35.411 E(PLAN)=15.573 | ------------------------------------------------------------------------------- NBONDS: found 62441 intra-atom interactions NBONDS: found 62449 intra-atom interactions NBONDS: found 62430 intra-atom interactions NBONDS: found 62481 intra-atom interactions NBONDS: found 62527 intra-atom interactions NBONDS: found 62516 intra-atom interactions NBONDS: found 62534 intra-atom interactions --------------- step= 30500 at 15.25000 ps -------------------------------- | E(kin)+E(total)=864.552 E(kin)=622.431 temperature=308.441 | | Etotal =242.121 grad(E)=66.940 E(BOND)=210.141 E(ANGL)=336.335 | | E(DIHE)=0.000 E(IMPR)=68.609 E(VDW )=-282.476 E(ELEC)=-146.848 | | E(CDIH)=1.775 E(NOE )=38.971 E(PLAN)=15.615 | ------------------------------------------------------------------------------- NBONDS: found 62503 intra-atom interactions NBONDS: found 62472 intra-atom interactions NBONDS: found 62475 intra-atom interactions NBONDS: found 62446 intra-atom interactions NBONDS: found 62384 intra-atom interactions NBONDS: found 62358 intra-atom interactions --------------- step= 30750 at 15.37500 ps -------------------------------- | E(kin)+E(total)=873.467 E(kin)=622.719 temperature=308.583 | | Etotal =250.748 grad(E)=65.909 E(BOND)=191.173 E(ANGL)=342.704 | | E(DIHE)=0.000 E(IMPR)=88.556 E(VDW )=-282.807 E(ELEC)=-138.098 | | E(CDIH)=2.084 E(NOE )=35.853 E(PLAN)=11.283 | ------------------------------------------------------------------------------- NBONDS: found 62360 intra-atom interactions NBONDS: found 62345 intra-atom interactions NBONDS: found 62333 intra-atom interactions NBONDS: found 62296 intra-atom interactions NBONDS: found 62314 intra-atom interactions NBONDS: found 62266 intra-atom interactions NBONDS: found 62203 intra-atom interactions NBONDS: found 62163 intra-atom interactions NBONDS: found 62110 intra-atom interactions NBONDS: found 62100 intra-atom interactions --------------- step= 31000 at 15.50000 ps -------------------------------- | E(kin)+E(total)=881.242 E(kin)=596.388 temperature=295.535 | | Etotal =284.854 grad(E)=68.854 E(BOND)=218.003 E(ANGL)=366.263 | | E(DIHE)=0.000 E(IMPR)=76.823 E(VDW )=-288.126 E(ELEC)=-141.108 | | E(CDIH)=2.757 E(NOE )=35.113 E(PLAN)=15.129 | ------------------------------------------------------------------------------- NBONDS: found 62092 intra-atom interactions NBONDS: found 62030 intra-atom interactions NBONDS: found 62073 intra-atom interactions NBONDS: found 62091 intra-atom interactions NBONDS: found 62147 intra-atom interactions NBONDS: found 62129 intra-atom interactions NBONDS: found 62079 intra-atom interactions --------------- step= 31250 at 15.62500 ps -------------------------------- | E(kin)+E(total)=876.569 E(kin)=593.461 temperature=294.085 | | Etotal =283.108 grad(E)=67.084 E(BOND)=204.745 E(ANGL)=354.200 | | E(DIHE)=0.000 E(IMPR)=91.320 E(VDW )=-277.851 E(ELEC)=-152.653 | | E(CDIH)=1.299 E(NOE )=44.448 E(PLAN)=17.599 | ------------------------------------------------------------------------------- NBONDS: found 62015 intra-atom interactions NBONDS: found 62024 intra-atom interactions NBONDS: found 61996 intra-atom interactions NBONDS: found 61923 intra-atom interactions NBONDS: found 61827 intra-atom interactions NBONDS: found 61769 intra-atom interactions NBONDS: found 61754 intra-atom interactions NBONDS: found 61713 intra-atom interactions --------------- step= 31500 at 15.75000 ps -------------------------------- | E(kin)+E(total)=882.449 E(kin)=594.411 temperature=294.556 | | Etotal =288.038 grad(E)=68.477 E(BOND)=227.738 E(ANGL)=359.690 | | E(DIHE)=0.000 E(IMPR)=77.965 E(VDW )=-286.489 E(ELEC)=-145.640 | | E(CDIH)=3.244 E(NOE )=35.999 E(PLAN)=15.532 | ------------------------------------------------------------------------------- NBONDS: found 61706 intra-atom interactions NBONDS: found 61674 intra-atom interactions NBONDS: found 61697 intra-atom interactions NBONDS: found 61728 intra-atom interactions NBONDS: found 61779 intra-atom interactions NBONDS: found 61852 intra-atom interactions NBONDS: found 61940 intra-atom interactions NBONDS: found 61918 intra-atom interactions --------------- step= 31750 at 15.87500 ps -------------------------------- | E(kin)+E(total)=894.597 E(kin)=606.546 temperature=300.569 | | Etotal =288.051 grad(E)=66.720 E(BOND)=210.731 E(ANGL)=374.065 | | E(DIHE)=0.000 E(IMPR)=83.487 E(VDW )=-285.454 E(ELEC)=-143.390 | | E(CDIH)=2.361 E(NOE )=29.855 E(PLAN)=16.395 | ------------------------------------------------------------------------------- NBONDS: found 61953 intra-atom interactions NBONDS: found 61963 intra-atom interactions NBONDS: found 61948 intra-atom interactions NBONDS: found 61900 intra-atom interactions NBONDS: found 61918 intra-atom interactions NBONDS: found 61919 intra-atom interactions NBONDS: found 61919 intra-atom interactions NBONDS: found 61915 intra-atom interactions NBONDS: found 61983 intra-atom interactions --------------- step= 32000 at 16.00000 ps -------------------------------- | E(kin)+E(total)=881.211 E(kin)=600.592 temperature=297.619 | | Etotal =280.619 grad(E)=67.721 E(BOND)=217.576 E(ANGL)=365.164 | | E(DIHE)=0.000 E(IMPR)=87.319 E(VDW )=-291.614 E(ELEC)=-150.474 | | E(CDIH)=1.451 E(NOE )=36.593 E(PLAN)=14.605 | ------------------------------------------------------------------------------- NBONDS: found 62029 intra-atom interactions NBONDS: found 62089 intra-atom interactions NBONDS: found 62210 intra-atom interactions NBONDS: found 62265 intra-atom interactions NBONDS: found 62251 intra-atom interactions NBONDS: found 62222 intra-atom interactions NBONDS: found 62220 intra-atom interactions NBONDS: found 62223 intra-atom interactions --------------- step= 32250 at 16.12500 ps -------------------------------- | E(kin)+E(total)=875.023 E(kin)=601.321 temperature=297.980 | | Etotal =273.702 grad(E)=68.226 E(BOND)=228.257 E(ANGL)=341.926 | | E(DIHE)=0.000 E(IMPR)=82.158 E(VDW )=-287.899 E(ELEC)=-142.313 | | E(CDIH)=0.903 E(NOE )=33.828 E(PLAN)=16.841 | ------------------------------------------------------------------------------- NBONDS: found 62246 intra-atom interactions NBONDS: found 62255 intra-atom interactions NBONDS: found 62296 intra-atom interactions NBONDS: found 62405 intra-atom interactions NBONDS: found 62467 intra-atom interactions NBONDS: found 62488 intra-atom interactions NBONDS: found 62415 intra-atom interactions NBONDS: found 62374 intra-atom interactions --------------- step= 32500 at 16.25000 ps -------------------------------- | E(kin)+E(total)=876.871 E(kin)=621.997 temperature=308.226 | | Etotal =254.874 grad(E)=66.727 E(BOND)=209.546 E(ANGL)=342.251 | | E(DIHE)=0.000 E(IMPR)=96.701 E(VDW )=-295.772 E(ELEC)=-150.749 | | E(CDIH)=2.131 E(NOE )=34.098 E(PLAN)=16.667 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=878.692 E(kin)=605.501 temperature=300.051 | | Etotal =273.192 grad(E)=67.327 E(BOND)=216.783 E(ANGL)=346.919 | | E(DIHE)=0.000 E(IMPR)=84.555 E(VDW )=-285.011 E(ELEC)=-144.489 | | E(CDIH)=1.199 E(NOE )=37.520 E(PLAN)=15.715 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.501 E(kin)=12.493 temperature=6.191 | | Etotal =15.226 grad(E)=1.315 E(BOND)=9.901 E(ANGL)=11.202 | | E(DIHE)=0.000 E(IMPR)=5.901 E(VDW )=4.429 E(ELEC)=5.155 | | E(CDIH)=1.018 E(NOE )=5.178 E(PLAN)=2.008 | ------------------------------------------------------------------------------- --------------- averages for last 32500 steps ----------------------------- | E(kin)+E(total)=889.814 E(kin)=605.339 temperature=299.971 | | Etotal =284.475 grad(E)=66.879 E(BOND)=207.991 E(ANGL)=341.548 | | E(DIHE)=0.000 E(IMPR)=89.223 E(VDW )=-283.129 E(ELEC)=-136.080 | | E(CDIH)=1.696 E(NOE )=47.337 E(PLAN)=15.889 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 32500 steps ----------------------- | E(kin)+E(total)=26.601 E(kin)=13.197 temperature=6.540 | | Etotal =28.160 grad(E)=1.856 E(BOND)=10.934 E(ANGL)=13.693 | | E(DIHE)=0.000 E(IMPR)=6.939 E(VDW )=9.258 E(ELEC)=7.587 | | E(CDIH)=1.308 E(NOE )=15.789 E(PLAN)=2.296 | ------------------------------------------------------------------------------- NBONDS: found 62269 intra-atom interactions NBONDS: found 62214 intra-atom interactions NBONDS: found 62142 intra-atom interactions NBONDS: found 62069 intra-atom interactions NBONDS: found 61990 intra-atom interactions NBONDS: found 61971 intra-atom interactions NBONDS: found 62038 intra-atom interactions NBONDS: found 62088 intra-atom interactions --------------- step= 32750 at 16.37500 ps -------------------------------- | E(kin)+E(total)=901.305 E(kin)=611.507 temperature=303.028 | | Etotal =289.797 grad(E)=69.272 E(BOND)=220.715 E(ANGL)=347.584 | | E(DIHE)=0.000 E(IMPR)=85.099 E(VDW )=-283.584 E(ELEC)=-143.920 | | E(CDIH)=1.188 E(NOE )=45.591 E(PLAN)=17.123 | ------------------------------------------------------------------------------- NBONDS: found 62113 intra-atom interactions NBONDS: found 62163 intra-atom interactions NBONDS: found 62199 intra-atom interactions NBONDS: found 62198 intra-atom interactions NBONDS: found 62206 intra-atom interactions NBONDS: found 62181 intra-atom interactions NBONDS: found 62151 intra-atom interactions --------------- step= 33000 at 16.50000 ps -------------------------------- | E(kin)+E(total)=864.749 E(kin)=613.737 temperature=304.132 | | Etotal =251.013 grad(E)=67.621 E(BOND)=197.308 E(ANGL)=343.365 | | E(DIHE)=0.000 E(IMPR)=89.542 E(VDW )=-284.295 E(ELEC)=-145.927 | | E(CDIH)=0.271 E(NOE )=35.777 E(PLAN)=14.971 | ------------------------------------------------------------------------------- NBONDS: found 62117 intra-atom interactions NBONDS: found 62143 intra-atom interactions NBONDS: found 62133 intra-atom interactions NBONDS: found 62146 intra-atom interactions NBONDS: found 62158 intra-atom interactions NBONDS: found 62165 intra-atom interactions NBONDS: found 62224 intra-atom interactions NBONDS: found 62243 intra-atom interactions NBONDS: found 62251 intra-atom interactions NBONDS: found 62326 intra-atom interactions --------------- step= 33250 at 16.62500 ps -------------------------------- | E(kin)+E(total)=868.494 E(kin)=589.508 temperature=292.126 | | Etotal =278.986 grad(E)=67.787 E(BOND)=203.829 E(ANGL)=354.148 | | E(DIHE)=0.000 E(IMPR)=93.753 E(VDW )=-281.205 E(ELEC)=-149.265 | | E(CDIH)=1.878 E(NOE )=39.663 E(PLAN)=16.184 | ------------------------------------------------------------------------------- NBONDS: found 62347 intra-atom interactions NBONDS: found 62358 intra-atom interactions NBONDS: found 62359 intra-atom interactions NBONDS: found 62381 intra-atom interactions NBONDS: found 62407 intra-atom interactions NBONDS: found 62390 intra-atom interactions NBONDS: found 62367 intra-atom interactions NBONDS: found 62363 intra-atom interactions --------------- step= 33500 at 16.75000 ps -------------------------------- | E(kin)+E(total)=884.917 E(kin)=591.532 temperature=293.129 | | Etotal =293.384 grad(E)=71.114 E(BOND)=232.834 E(ANGL)=370.714 | | E(DIHE)=0.000 E(IMPR)=74.093 E(VDW )=-286.446 E(ELEC)=-138.234 | | E(CDIH)=1.428 E(NOE )=25.812 E(PLAN)=13.184 | ------------------------------------------------------------------------------- NBONDS: found 62347 intra-atom interactions NBONDS: found 62349 intra-atom interactions NBONDS: found 62309 intra-atom interactions NBONDS: found 62325 intra-atom interactions NBONDS: found 62367 intra-atom interactions NBONDS: found 62370 intra-atom interactions NBONDS: found 62376 intra-atom interactions NBONDS: found 62344 intra-atom interactions --------------- step= 33750 at 16.87500 ps -------------------------------- | E(kin)+E(total)=868.958 E(kin)=602.851 temperature=298.738 | | Etotal =266.108 grad(E)=67.304 E(BOND)=218.090 E(ANGL)=332.876 | | E(DIHE)=0.000 E(IMPR)=104.545 E(VDW )=-293.741 E(ELEC)=-153.495 | | E(CDIH)=1.526 E(NOE )=37.115 E(PLAN)=19.192 | ------------------------------------------------------------------------------- NBONDS: found 62330 intra-atom interactions NBONDS: found 62280 intra-atom interactions NBONDS: found 62254 intra-atom interactions NBONDS: found 62257 intra-atom interactions NBONDS: found 62326 intra-atom interactions NBONDS: found 62371 intra-atom interactions --------------- step= 34000 at 17.00000 ps -------------------------------- | E(kin)+E(total)=873.192 E(kin)=599.678 temperature=297.166 | | Etotal =273.514 grad(E)=67.689 E(BOND)=211.564 E(ANGL)=357.167 | | E(DIHE)=0.000 E(IMPR)=89.583 E(VDW )=-292.507 E(ELEC)=-144.611 | | E(CDIH)=0.195 E(NOE )=36.899 E(PLAN)=15.223 | ------------------------------------------------------------------------------- NBONDS: found 62436 intra-atom interactions NBONDS: found 62493 intra-atom interactions NBONDS: found 62524 intra-atom interactions NBONDS: found 62396 intra-atom interactions NBONDS: found 62377 intra-atom interactions --------------- step= 34250 at 17.12500 ps -------------------------------- | E(kin)+E(total)=866.860 E(kin)=601.131 temperature=297.886 | | Etotal =265.730 grad(E)=67.474 E(BOND)=213.004 E(ANGL)=349.951 | | E(DIHE)=0.000 E(IMPR)=91.289 E(VDW )=-289.886 E(ELEC)=-150.758 | | E(CDIH)=1.786 E(NOE )=36.407 E(PLAN)=13.936 | ------------------------------------------------------------------------------- NBONDS: found 62353 intra-atom interactions NBONDS: found 62352 intra-atom interactions NBONDS: found 62400 intra-atom interactions NBONDS: found 62397 intra-atom interactions NBONDS: found 62416 intra-atom interactions NBONDS: found 62446 intra-atom interactions NBONDS: found 62508 intra-atom interactions NBONDS: found 62504 intra-atom interactions --------------- step= 34500 at 17.25000 ps -------------------------------- | E(kin)+E(total)=878.863 E(kin)=613.696 temperature=304.112 | | Etotal =265.167 grad(E)=68.049 E(BOND)=211.702 E(ANGL)=349.127 | | E(DIHE)=0.000 E(IMPR)=86.793 E(VDW )=-294.227 E(ELEC)=-144.185 | | E(CDIH)=2.001 E(NOE )=36.884 E(PLAN)=17.073 | ------------------------------------------------------------------------------- NBONDS: found 62506 intra-atom interactions NBONDS: found 62542 intra-atom interactions NBONDS: found 62496 intra-atom interactions NBONDS: found 62480 intra-atom interactions NBONDS: found 62448 intra-atom interactions NBONDS: found 62296 intra-atom interactions NBONDS: found 62274 intra-atom interactions --------------- step= 34750 at 17.37500 ps -------------------------------- | E(kin)+E(total)=880.898 E(kin)=603.624 temperature=299.121 | | Etotal =277.274 grad(E)=66.841 E(BOND)=211.872 E(ANGL)=367.257 | | E(DIHE)=0.000 E(IMPR)=78.395 E(VDW )=-287.885 E(ELEC)=-144.278 | | E(CDIH)=0.925 E(NOE )=35.978 E(PLAN)=15.009 | ------------------------------------------------------------------------------- NBONDS: found 62188 intra-atom interactions NBONDS: found 62180 intra-atom interactions NBONDS: found 62144 intra-atom interactions NBONDS: found 62095 intra-atom interactions NBONDS: found 62039 intra-atom interactions NBONDS: found 61944 intra-atom interactions NBONDS: found 61891 intra-atom interactions NBONDS: found 61851 intra-atom interactions NBONDS: found 61847 intra-atom interactions --------------- step= 35000 at 17.50000 ps -------------------------------- | E(kin)+E(total)=884.458 E(kin)=599.640 temperature=297.147 | | Etotal =284.818 grad(E)=68.346 E(BOND)=214.840 E(ANGL)=342.911 | | E(DIHE)=0.000 E(IMPR)=97.817 E(VDW )=-292.343 E(ELEC)=-133.494 | | E(CDIH)=0.175 E(NOE )=39.087 E(PLAN)=15.824 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=878.600 E(kin)=605.452 temperature=300.027 | | Etotal =273.148 grad(E)=67.732 E(BOND)=217.672 E(ANGL)=346.522 | | E(DIHE)=0.000 E(IMPR)=87.075 E(VDW )=-287.976 E(ELEC)=-145.071 | | E(CDIH)=1.231 E(NOE )=37.888 E(PLAN)=15.805 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.984 E(kin)=12.516 temperature=6.202 | | Etotal =15.592 grad(E)=1.342 E(BOND)=10.442 E(ANGL)=11.785 | | E(DIHE)=0.000 E(IMPR)=5.734 E(VDW )=4.763 E(ELEC)=5.176 | | E(CDIH)=1.015 E(NOE )=5.100 E(PLAN)=1.685 | ------------------------------------------------------------------------------- --------------- averages for last 35000 steps ----------------------------- | E(kin)+E(total)=889.013 E(kin)=605.347 temperature=299.975 | | Etotal =283.666 grad(E)=66.940 E(BOND)=208.683 E(ANGL)=341.903 | | E(DIHE)=0.000 E(IMPR)=89.070 E(VDW )=-283.476 E(ELEC)=-136.722 | | E(CDIH)=1.663 E(NOE )=46.662 E(PLAN)=15.883 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 35000 steps ----------------------- | E(kin)+E(total)=25.933 E(kin)=13.149 temperature=6.516 | | Etotal =27.608 grad(E)=1.837 E(BOND)=11.181 E(ANGL)=13.626 | | E(DIHE)=0.000 E(IMPR)=6.882 E(VDW )=9.098 E(ELEC)=7.793 | | E(CDIH)=1.294 E(NOE )=15.469 E(PLAN)=2.258 | ------------------------------------------------------------------------------- NBONDS: found 61928 intra-atom interactions NBONDS: found 61958 intra-atom interactions NBONDS: found 61984 intra-atom interactions NBONDS: found 62018 intra-atom interactions NBONDS: found 62104 intra-atom interactions NBONDS: found 62092 intra-atom interactions NBONDS: found 62187 intra-atom interactions --------------- step= 35250 at 17.62500 ps -------------------------------- | E(kin)+E(total)=892.919 E(kin)=606.780 temperature=300.685 | | Etotal =286.139 grad(E)=67.772 E(BOND)=214.643 E(ANGL)=356.888 | | E(DIHE)=0.000 E(IMPR)=86.653 E(VDW )=-287.287 E(ELEC)=-132.158 | | E(CDIH)=0.704 E(NOE )=30.491 E(PLAN)=16.205 | ------------------------------------------------------------------------------- NBONDS: found 62211 intra-atom interactions NBONDS: found 62242 intra-atom interactions NBONDS: found 62279 intra-atom interactions NBONDS: found 62256 intra-atom interactions NBONDS: found 62256 intra-atom interactions NBONDS: found 62245 intra-atom interactions NBONDS: found 62259 intra-atom interactions --------------- step= 35500 at 17.75000 ps -------------------------------- | E(kin)+E(total)=902.411 E(kin)=608.832 temperature=301.702 | | Etotal =293.579 grad(E)=71.160 E(BOND)=225.169 E(ANGL)=363.409 | | E(DIHE)=0.000 E(IMPR)=84.078 E(VDW )=-286.491 E(ELEC)=-140.740 | | E(CDIH)=0.836 E(NOE )=33.629 E(PLAN)=13.690 | ------------------------------------------------------------------------------- NBONDS: found 62287 intra-atom interactions NBONDS: found 62349 intra-atom interactions NBONDS: found 62355 intra-atom interactions NBONDS: found 62365 intra-atom interactions NBONDS: found 62377 intra-atom interactions NBONDS: found 62491 intra-atom interactions NBONDS: found 62488 intra-atom interactions --------------- step= 35750 at 17.87500 ps -------------------------------- | E(kin)+E(total)=875.669 E(kin)=593.806 temperature=294.256 | | Etotal =281.863 grad(E)=69.159 E(BOND)=227.241 E(ANGL)=347.159 | | E(DIHE)=0.000 E(IMPR)=90.750 E(VDW )=-285.361 E(ELEC)=-150.018 | | E(CDIH)=1.123 E(NOE )=36.309 E(PLAN)=14.661 | ------------------------------------------------------------------------------- NBONDS: found 62470 intra-atom interactions NBONDS: found 62521 intra-atom interactions NBONDS: found 62531 intra-atom interactions NBONDS: found 62554 intra-atom interactions NBONDS: found 62540 intra-atom interactions NBONDS: found 62550 intra-atom interactions NBONDS: found 62569 intra-atom interactions NBONDS: found 62590 intra-atom interactions --------------- step= 36000 at 18.00000 ps -------------------------------- | E(kin)+E(total)=875.085 E(kin)=609.206 temperature=301.887 | | Etotal =265.879 grad(E)=67.106 E(BOND)=217.315 E(ANGL)=351.361 | | E(DIHE)=0.000 E(IMPR)=86.352 E(VDW )=-292.370 E(ELEC)=-143.537 | | E(CDIH)=0.126 E(NOE )=33.413 E(PLAN)=13.219 | ------------------------------------------------------------------------------- NBONDS: found 62660 intra-atom interactions NBONDS: found 62655 intra-atom interactions NBONDS: found 62699 intra-atom interactions NBONDS: found 62688 intra-atom interactions NBONDS: found 62573 intra-atom interactions NBONDS: found 62555 intra-atom interactions --------------- step= 36250 at 18.12500 ps -------------------------------- | E(kin)+E(total)=898.346 E(kin)=602.138 temperature=298.385 | | Etotal =296.208 grad(E)=67.610 E(BOND)=215.443 E(ANGL)=347.428 | | E(DIHE)=0.000 E(IMPR)=104.464 E(VDW )=-284.517 E(ELEC)=-142.715 | | E(CDIH)=0.639 E(NOE )=41.469 E(PLAN)=13.997 | ------------------------------------------------------------------------------- NBONDS: found 62485 intra-atom interactions NBONDS: found 62454 intra-atom interactions NBONDS: found 62469 intra-atom interactions NBONDS: found 62410 intra-atom interactions NBONDS: found 62352 intra-atom interactions --------------- step= 36500 at 18.25000 ps -------------------------------- | E(kin)+E(total)=873.340 E(kin)=603.322 temperature=298.972 | | Etotal =270.018 grad(E)=70.928 E(BOND)=225.480 E(ANGL)=341.622 | | E(DIHE)=0.000 E(IMPR)=91.277 E(VDW )=-296.181 E(ELEC)=-146.402 | | E(CDIH)=1.198 E(NOE )=37.590 E(PLAN)=15.433 | ------------------------------------------------------------------------------- NBONDS: found 62319 intra-atom interactions NBONDS: found 62270 intra-atom interactions NBONDS: found 62208 intra-atom interactions NBONDS: found 62238 intra-atom interactions NBONDS: found 62237 intra-atom interactions NBONDS: found 62190 intra-atom interactions NBONDS: found 62120 intra-atom interactions NBONDS: found 62129 intra-atom interactions --------------- step= 36750 at 18.37500 ps -------------------------------- | E(kin)+E(total)=894.969 E(kin)=577.302 temperature=286.078 | | Etotal =317.667 grad(E)=72.100 E(BOND)=232.618 E(ANGL)=362.837 | | E(DIHE)=0.000 E(IMPR)=91.477 E(VDW )=-289.455 E(ELEC)=-136.780 | | E(CDIH)=1.053 E(NOE )=38.307 E(PLAN)=17.608 | ------------------------------------------------------------------------------- NBONDS: found 62104 intra-atom interactions NBONDS: found 62092 intra-atom interactions NBONDS: found 62103 intra-atom interactions NBONDS: found 62051 intra-atom interactions NBONDS: found 61993 intra-atom interactions NBONDS: found 61949 intra-atom interactions NBONDS: found 61940 intra-atom interactions --------------- step= 37000 at 18.50000 ps -------------------------------- | E(kin)+E(total)=900.716 E(kin)=614.030 temperature=304.277 | | Etotal =286.686 grad(E)=68.137 E(BOND)=216.958 E(ANGL)=353.083 | | E(DIHE)=0.000 E(IMPR)=92.467 E(VDW )=-286.438 E(ELEC)=-144.945 | | E(CDIH)=0.670 E(NOE )=36.457 E(PLAN)=18.435 | ------------------------------------------------------------------------------- NBONDS: found 61948 intra-atom interactions NBONDS: found 61912 intra-atom interactions NBONDS: found 61890 intra-atom interactions NBONDS: found 61870 intra-atom interactions NBONDS: found 61894 intra-atom interactions NBONDS: found 61901 intra-atom interactions NBONDS: found 61848 intra-atom interactions NBONDS: found 61888 intra-atom interactions --------------- step= 37250 at 18.62500 ps -------------------------------- | E(kin)+E(total)=864.307 E(kin)=584.409 temperature=289.599 | | Etotal =279.898 grad(E)=68.671 E(BOND)=210.185 E(ANGL)=348.830 | | E(DIHE)=0.000 E(IMPR)=97.081 E(VDW )=-287.389 E(ELEC)=-133.419 | | E(CDIH)=0.585 E(NOE )=28.384 E(PLAN)=15.641 | ------------------------------------------------------------------------------- NBONDS: found 61901 intra-atom interactions NBONDS: found 61935 intra-atom interactions NBONDS: found 61932 intra-atom interactions NBONDS: found 61929 intra-atom interactions NBONDS: found 61890 intra-atom interactions NBONDS: found 61875 intra-atom interactions NBONDS: found 61882 intra-atom interactions NBONDS: found 61797 intra-atom interactions NBONDS: found 61776 intra-atom interactions NBONDS: found 61801 intra-atom interactions NBONDS: found 61826 intra-atom interactions --------------- step= 37500 at 18.75000 ps -------------------------------- | E(kin)+E(total)=874.411 E(kin)=620.552 temperature=307.509 | | Etotal =253.859 grad(E)=66.238 E(BOND)=217.421 E(ANGL)=330.277 | | E(DIHE)=0.000 E(IMPR)=80.201 E(VDW )=-281.336 E(ELEC)=-141.267 | | E(CDIH)=2.093 E(NOE )=30.590 E(PLAN)=15.881 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=882.081 E(kin)=605.521 temperature=300.061 | | Etotal =276.560 grad(E)=68.578 E(BOND)=215.482 E(ANGL)=348.756 | | E(DIHE)=0.000 E(IMPR)=89.155 E(VDW )=-288.694 E(ELEC)=-141.991 | | E(CDIH)=1.178 E(NOE )=37.353 E(PLAN)=15.321 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.557 E(kin)=12.999 temperature=6.442 | | Etotal =16.278 grad(E)=1.421 E(BOND)=10.077 E(ANGL)=12.032 | | E(DIHE)=0.000 E(IMPR)=6.061 E(VDW )=3.900 E(ELEC)=5.396 | | E(CDIH)=0.953 E(NOE )=5.041 E(PLAN)=1.849 | ------------------------------------------------------------------------------- --------------- averages for last 37500 steps ----------------------------- | E(kin)+E(total)=888.551 E(kin)=605.359 temperature=299.981 | | Etotal =283.192 grad(E)=67.049 E(BOND)=209.136 E(ANGL)=342.360 | | E(DIHE)=0.000 E(IMPR)=89.075 E(VDW )=-283.823 E(ELEC)=-137.074 | | E(CDIH)=1.631 E(NOE )=46.042 E(PLAN)=15.846 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 37500 steps ----------------------- | E(kin)+E(total)=25.261 E(kin)=13.139 temperature=6.511 | | Etotal =27.059 grad(E)=1.858 E(BOND)=11.239 E(ANGL)=13.634 | | E(DIHE)=0.000 E(IMPR)=6.831 E(VDW )=8.942 E(ELEC)=7.769 | | E(CDIH)=1.280 E(NOE )=15.179 E(PLAN)=2.237 | ------------------------------------------------------------------------------- NBONDS: found 61862 intra-atom interactions NBONDS: found 61851 intra-atom interactions NBONDS: found 61832 intra-atom interactions NBONDS: found 61868 intra-atom interactions NBONDS: found 61899 intra-atom interactions NBONDS: found 61897 intra-atom interactions NBONDS: found 61869 intra-atom interactions NBONDS: found 61845 intra-atom interactions NBONDS: found 61783 intra-atom interactions NBONDS: found 61789 intra-atom interactions NBONDS: found 61745 intra-atom interactions --------------- step= 37750 at 18.87500 ps -------------------------------- | E(kin)+E(total)=875.671 E(kin)=606.819 temperature=300.704 | | Etotal =268.852 grad(E)=68.524 E(BOND)=221.811 E(ANGL)=331.108 | | E(DIHE)=0.000 E(IMPR)=91.528 E(VDW )=-285.106 E(ELEC)=-143.709 | | E(CDIH)=0.609 E(NOE )=33.862 E(PLAN)=18.748 | ------------------------------------------------------------------------------- NBONDS: found 61708 intra-atom interactions NBONDS: found 61703 intra-atom interactions NBONDS: found 61673 intra-atom interactions NBONDS: found 61661 intra-atom interactions NBONDS: found 61669 intra-atom interactions NBONDS: found 61671 intra-atom interactions NBONDS: found 61649 intra-atom interactions --------------- step= 38000 at 19.00000 ps -------------------------------- | E(kin)+E(total)=891.729 E(kin)=603.681 temperature=299.149 | | Etotal =288.048 grad(E)=71.238 E(BOND)=205.815 E(ANGL)=364.167 | | E(DIHE)=0.000 E(IMPR)=94.916 E(VDW )=-284.094 E(ELEC)=-147.827 | | E(CDIH)=0.412 E(NOE )=34.270 E(PLAN)=20.391 | ------------------------------------------------------------------------------- NBONDS: found 61659 intra-atom interactions NBONDS: found 61708 intra-atom interactions NBONDS: found 61699 intra-atom interactions NBONDS: found 61728 intra-atom interactions NBONDS: found 61712 intra-atom interactions NBONDS: found 61721 intra-atom interactions NBONDS: found 61688 intra-atom interactions NBONDS: found 61682 intra-atom interactions NBONDS: found 61657 intra-atom interactions --------------- step= 38250 at 19.12500 ps -------------------------------- | E(kin)+E(total)=877.351 E(kin)=614.484 temperature=304.502 | | Etotal =262.868 grad(E)=67.370 E(BOND)=212.049 E(ANGL)=343.464 | | E(DIHE)=0.000 E(IMPR)=89.007 E(VDW )=-291.305 E(ELEC)=-141.385 | | E(CDIH)=1.071 E(NOE )=30.607 E(PLAN)=19.360 | ------------------------------------------------------------------------------- NBONDS: found 61710 intra-atom interactions NBONDS: found 61673 intra-atom interactions NBONDS: found 61618 intra-atom interactions NBONDS: found 61601 intra-atom interactions NBONDS: found 61620 intra-atom interactions NBONDS: found 61639 intra-atom interactions NBONDS: found 61663 intra-atom interactions NBONDS: found 61645 intra-atom interactions --------------- step= 38500 at 19.25000 ps -------------------------------- | E(kin)+E(total)=879.347 E(kin)=591.552 temperature=293.139 | | Etotal =287.795 grad(E)=67.983 E(BOND)=216.621 E(ANGL)=355.900 | | E(DIHE)=0.000 E(IMPR)=93.070 E(VDW )=-285.063 E(ELEC)=-148.838 | | E(CDIH)=0.777 E(NOE )=36.655 E(PLAN)=18.673 | ------------------------------------------------------------------------------- NBONDS: found 61634 intra-atom interactions NBONDS: found 61542 intra-atom interactions NBONDS: found 61514 intra-atom interactions NBONDS: found 61518 intra-atom interactions NBONDS: found 61495 intra-atom interactions NBONDS: found 61517 intra-atom interactions NBONDS: found 61524 intra-atom interactions NBONDS: found 61574 intra-atom interactions NBONDS: found 61615 intra-atom interactions --------------- step= 38750 at 19.37500 ps -------------------------------- | E(kin)+E(total)=885.126 E(kin)=615.591 temperature=305.051 | | Etotal =269.535 grad(E)=67.681 E(BOND)=205.946 E(ANGL)=340.041 | | E(DIHE)=0.000 E(IMPR)=98.071 E(VDW )=-285.435 E(ELEC)=-142.806 | | E(CDIH)=0.535 E(NOE )=38.440 E(PLAN)=14.743 | ------------------------------------------------------------------------------- NBONDS: found 61629 intra-atom interactions NBONDS: found 61628 intra-atom interactions NBONDS: found 61648 intra-atom interactions NBONDS: found 61651 intra-atom interactions NBONDS: found 61675 intra-atom interactions NBONDS: found 61691 intra-atom interactions NBONDS: found 61736 intra-atom interactions NBONDS: found 61702 intra-atom interactions --------------- step= 39000 at 19.50000 ps -------------------------------- | E(kin)+E(total)=884.947 E(kin)=613.066 temperature=303.800 | | Etotal =271.881 grad(E)=69.182 E(BOND)=223.058 E(ANGL)=338.629 | | E(DIHE)=0.000 E(IMPR)=86.624 E(VDW )=-291.250 E(ELEC)=-148.166 | | E(CDIH)=1.058 E(NOE )=45.165 E(PLAN)=16.763 | ------------------------------------------------------------------------------- NBONDS: found 61684 intra-atom interactions NBONDS: found 61630 intra-atom interactions NBONDS: found 61634 intra-atom interactions NBONDS: found 61634 intra-atom interactions NBONDS: found 61676 intra-atom interactions NBONDS: found 61648 intra-atom interactions NBONDS: found 61662 intra-atom interactions NBONDS: found 61716 intra-atom interactions --------------- step= 39250 at 19.62500 ps -------------------------------- | E(kin)+E(total)=878.402 E(kin)=571.975 temperature=283.438 | | Etotal =306.427 grad(E)=70.270 E(BOND)=234.957 E(ANGL)=336.005 | | E(DIHE)=0.000 E(IMPR)=112.212 E(VDW )=-278.579 E(ELEC)=-156.742 | | E(CDIH)=1.127 E(NOE )=39.501 E(PLAN)=17.946 | ------------------------------------------------------------------------------- NBONDS: found 61792 intra-atom interactions NBONDS: found 61814 intra-atom interactions NBONDS: found 61887 intra-atom interactions NBONDS: found 61832 intra-atom interactions NBONDS: found 61907 intra-atom interactions --------------- step= 39500 at 19.75000 ps -------------------------------- | E(kin)+E(total)=868.725 E(kin)=615.349 temperature=304.931 | | Etotal =253.376 grad(E)=70.481 E(BOND)=206.952 E(ANGL)=328.411 | | E(DIHE)=0.000 E(IMPR)=91.610 E(VDW )=-288.217 E(ELEC)=-140.176 | | E(CDIH)=1.374 E(NOE )=38.541 E(PLAN)=14.881 | ------------------------------------------------------------------------------- NBONDS: found 62007 intra-atom interactions NBONDS: found 62049 intra-atom interactions NBONDS: found 62126 intra-atom interactions NBONDS: found 62207 intra-atom interactions NBONDS: found 62193 intra-atom interactions NBONDS: found 62206 intra-atom interactions --------------- step= 39750 at 19.87500 ps -------------------------------- | E(kin)+E(total)=868.698 E(kin)=614.792 temperature=304.655 | | Etotal =253.906 grad(E)=68.663 E(BOND)=220.832 E(ANGL)=336.478 | | E(DIHE)=0.000 E(IMPR)=84.033 E(VDW )=-290.085 E(ELEC)=-146.621 | | E(CDIH)=1.654 E(NOE )=34.944 E(PLAN)=12.671 | ------------------------------------------------------------------------------- NBONDS: found 62266 intra-atom interactions NBONDS: found 62328 intra-atom interactions NBONDS: found 62330 intra-atom interactions NBONDS: found 62495 intra-atom interactions NBONDS: found 62639 intra-atom interactions NBONDS: found 62709 intra-atom interactions --------------- step= 40000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=884.978 E(kin)=601.643 temperature=298.139 | | Etotal =283.335 grad(E)=65.943 E(BOND)=216.752 E(ANGL)=351.993 | | E(DIHE)=0.000 E(IMPR)=90.320 E(VDW )=-288.225 E(ELEC)=-138.117 | | E(CDIH)=0.457 E(NOE )=32.638 E(PLAN)=17.517 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=878.211 E(kin)=605.446 temperature=300.024 | | Etotal =272.765 grad(E)=68.733 E(BOND)=214.823 E(ANGL)=342.373 | | E(DIHE)=0.000 E(IMPR)=93.460 E(VDW )=-286.951 E(ELEC)=-146.309 | | E(CDIH)=1.178 E(NOE )=38.307 E(PLAN)=15.883 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.027 E(kin)=12.487 temperature=6.188 | | Etotal =14.428 grad(E)=1.412 E(BOND)=9.453 E(ANGL)=10.867 | | E(DIHE)=0.000 E(IMPR)=7.062 E(VDW )=3.449 E(ELEC)=4.853 | | E(CDIH)=1.002 E(NOE )=5.073 E(PLAN)=2.113 | ------------------------------------------------------------------------------- --------------- averages for last 40000 steps ----------------------------- | E(kin)+E(total)=887.904 E(kin)=605.364 temperature=299.983 | | Etotal =282.540 grad(E)=67.154 E(BOND)=209.491 E(ANGL)=342.361 | | E(DIHE)=0.000 E(IMPR)=89.350 E(VDW )=-284.019 E(ELEC)=-137.651 | | E(CDIH)=1.602 E(NOE )=45.558 E(PLAN)=15.848 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 40000 steps ----------------------- | E(kin)+E(total)=24.668 E(kin)=13.100 temperature=6.491 | | Etotal =26.567 grad(E)=1.878 E(BOND)=11.221 E(ANGL)=13.477 | | E(DIHE)=0.000 E(IMPR)=6.927 E(VDW )=8.734 E(ELEC)=7.940 | | E(CDIH)=1.269 E(NOE )=14.870 E(PLAN)=2.229 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.07908 0.00157 0.01916 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 08:53:54 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 62349 intra-atom interactions NBONDS: found 62351 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-265.852 grad(E)=8.858 E(BOND)=23.798 E(ANGL)=120.031 | | E(DIHE)=0.000 E(IMPR)=12.955 E(VDW )=-300.118 E(ELEC)=-144.593 | | E(CDIH)=0.072 E(NOE )=8.477 E(PLAN)=13.526 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-316.363 grad(E)=3.976 E(BOND)=6.883 E(ANGL)=88.987 | | E(DIHE)=0.000 E(IMPR)=11.824 E(VDW )=-301.356 E(ELEC)=-144.157 | | E(CDIH)=0.073 E(NOE )=8.463 E(PLAN)=12.921 | ------------------------------------------------------------------------------- NBONDS: found 62324 intra-atom interactions --------------- cycle= 75 ------ stepsize= 0.0001 ----------------------- | Etotal =-325.069 grad(E)=1.645 E(BOND)=5.667 E(ANGL)=84.325 | | E(DIHE)=0.000 E(IMPR)=10.907 E(VDW )=-301.557 E(ELEC)=-145.695 | | E(CDIH)=0.079 E(NOE )=9.124 E(PLAN)=12.080 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-328.022 grad(E)=1.808 E(BOND)=5.863 E(ANGL)=83.249 | | E(DIHE)=0.000 E(IMPR)=10.760 E(VDW )=-301.207 E(ELEC)=-147.705 | | E(CDIH)=0.068 E(NOE )=9.487 E(PLAN)=11.463 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =-330.748 grad(E)=0.928 E(BOND)=5.672 E(ANGL)=82.035 | | E(DIHE)=0.000 E(IMPR)=10.793 E(VDW )=-300.297 E(ELEC)=-150.418 | | E(CDIH)=0.099 E(NOE )=10.452 E(PLAN)=10.915 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-332.631 grad(E)=1.289 E(BOND)=5.516 E(ANGL)=82.239 | | E(DIHE)=0.000 E(IMPR)=10.813 E(VDW )=-299.890 E(ELEC)=-152.493 | | E(CDIH)=0.138 E(NOE )=10.196 E(PLAN)=10.851 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0001 ----------------------- | Etotal =-334.187 grad(E)=1.720 E(BOND)=5.455 E(ANGL)=81.933 | | E(DIHE)=0.000 E(IMPR)=11.123 E(VDW )=-299.848 E(ELEC)=-154.288 | | E(CDIH)=0.157 E(NOE )=10.230 E(PLAN)=11.052 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-335.641 grad(E)=1.136 E(BOND)=5.443 E(ANGL)=81.252 | | E(DIHE)=0.000 E(IMPR)=11.232 E(VDW )=-299.278 E(ELEC)=-156.166 | | E(CDIH)=0.158 E(NOE )=10.339 E(PLAN)=11.380 | ------------------------------------------------------------------------------- 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 $RMS_BOND set to 0.186703E-02 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 0.000000E+00 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.642 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 0.641660 (real) X-PLOR>evaluate ($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 $V_DIHE set to 0.000000E+00 (real) X-PLOR>print threshold=5 impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.326 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 0.325780 (real) X-PLOR>evaluate ($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 $RMS_NOE set to 0.105551E-01 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 0 RMS deviation= 0.057 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.565201E-01 (real) X-PLOR>evaluate ($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 5.44256, angle 81.2518, dihedral 0, improper 11.2316, NOE 10.3389, c-dihedral 0.158032, planar 11.3796, VdW -299.278, elec -156.166, total -335.641 RMSD: bond 1.867033E-03, angle 0.64166, dihedral 0, improper 0.32578, NOE 1.055513E-02, c-dihedral 5.652006E-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= 135465 current use= 0 X-PLOR: total CPU time= 2897.8562 s X-PLOR: entry time at 08:53:23 17-Aug-96 X-PLOR: exit time at 09:50:52 17-Aug-96