X-PLOR: V3.840 user: on: Alpha/OSF at: 17-Aug-96 01:09:55 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=43859.5795898438 SET> end ! Use 'xplor -s' X-PLOR> X-PLOR>set echo=off message=off end ! Normal use REMARKS FILENAME="/sgi/people/dcs/ws/xplor/italy2.4x/rsf.inp" REMARKS DATE:27-Apr-96 13:37:21 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 677(MAXA= 96000) NBOND= 728(MAXB= 96000) NTHETA= 1299(MAXT= 144000) NGRP= 218(MAXGRP= 96000) NPHI= 0(MAXP= 180000) NIMPHI= 461(MAXIMP= 96000) NDON= 68(MAXPAD= 24000) NACC= 105(MAXPAD= 24000) NNB= 63(MAXNB= 18000) NOE: allocating space for 1000 restraints. XREFIN: allocating space for 300 assignments. X-PLOR> X-PLOR>noe ! Parameters for NOE effective energy term. NOE> ceiling=1000 NOE> averaging * cent NOE> potential * square NOE> sqconstant * 1 NOE> sqexponent * 2 NOE> scale * 100 ! Constant NOE scale throughout the protocol. NOE>end X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> ctonnb=9.5 NBDSET> ctofnb=10.5 NBDSET> cutnb=11.5 NBDSET> tolerance=0.5 NBDSET> rdie NBDSET> switch NBDSET> vswitch NBDSET> end PARRDR>end X-PLOR> X-PLOR>restraints dihedral scale=800 end X-PLOR> X-PLOR>coordinates @dgsa.pdb ! END in PDB file ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/dgsa.pdb opened. COOR>REMARK 5 FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dgsa.pdb" COOR>REMARK 5 DATE:16-Aug-96 17:54:36 created by user: COOR>ATOM 1 P GUA A 1 -6.934 11.043 5.397 1.00 0.00 A COOR>ATOM 2 O1P GUA A 1 -5.530 11.450 5.662 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 61999 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-233.812 grad(E)=3.518 E(BOND)=7.136 E(ANGL)=87.730 | | E(DIHE)=0.000 E(IMPR)=11.940 E(VDW )=-275.690 E(ELEC)=-89.267 | | E(CDIH)=0.073 E(NOE )=14.771 E(PLAN)=9.495 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-248.248 grad(E)=2.369 E(BOND)=6.828 E(ANGL)=87.829 | | E(DIHE)=0.000 E(IMPR)=11.198 E(VDW )=-285.412 E(ELEC)=-92.759 | | E(CDIH)=0.049 E(NOE )=12.783 E(PLAN)=11.236 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =-258.845 grad(E)=3.669 E(BOND)=5.462 E(ANGL)=86.241 | | E(DIHE)=0.000 E(IMPR)=11.724 E(VDW )=-290.503 E(ELEC)=-96.227 | | E(CDIH)=0.030 E(NOE )=13.001 E(PLAN)=11.427 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-266.365 grad(E)=2.969 E(BOND)=5.812 E(ANGL)=86.227 | | E(DIHE)=0.000 E(IMPR)=12.279 E(VDW )=-295.027 E(ELEC)=-101.177 | | E(CDIH)=0.043 E(NOE )=14.372 E(PLAN)=11.104 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =-271.718 grad(E)=2.060 E(BOND)=6.416 E(ANGL)=88.620 | | E(DIHE)=0.000 E(IMPR)=12.957 E(VDW )=-298.287 E(ELEC)=-106.108 | | E(CDIH)=0.067 E(NOE )=13.825 E(PLAN)=10.793 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-276.886 grad(E)=2.922 E(BOND)=6.613 E(ANGL)=90.435 | | E(DIHE)=0.000 E(IMPR)=13.040 E(VDW )=-300.815 E(ELEC)=-112.866 | | E(CDIH)=0.113 E(NOE )=15.736 E(PLAN)=10.857 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =-281.027 grad(E)=1.812 E(BOND)=6.402 E(ANGL)=91.834 | | E(DIHE)=0.000 E(IMPR)=13.319 E(VDW )=-301.198 E(ELEC)=-117.989 | | E(CDIH)=0.138 E(NOE )=15.690 E(PLAN)=10.777 | ------------------------------------------------------------------------------- NBONDS: found 62523 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-283.917 grad(E)=1.725 E(BOND)=6.547 E(ANGL)=92.836 | | E(DIHE)=0.000 E(IMPR)=13.014 E(VDW )=-302.199 E(ELEC)=-121.793 | | E(CDIH)=0.159 E(NOE )=16.491 E(PLAN)=11.029 | ------------------------------------------------------------------------------- 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= 779558315. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.05110 0.01885 -0.00570 velocity [A/ps] : -0.22641 -0.04469 -0.13177 ang. mom. [amu A/ps] : 1912.90541 -6276.38404 -3531.22753 kin. ener. [Kcal/mol] : 0.56925 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.05110 0.01885 -0.00570 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)=299.961 E(kin)=583.877 temperature=289.336 | | Etotal =-283.917 grad(E)=1.725 E(BOND)=6.547 E(ANGL)=92.836 | | E(DIHE)=0.000 E(IMPR)=13.014 E(VDW )=-302.199 E(ELEC)=-121.793 | | E(CDIH)=0.159 E(NOE )=16.491 E(PLAN)=11.029 | ------------------------------------------------------------------------------- NBONDS: found 62489 intra-atom interactions NBONDS: found 62372 intra-atom interactions NBONDS: found 62331 intra-atom interactions NBONDS: found 62314 intra-atom interactions NBONDS: found 62290 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.48 A apart NBONDS: found 62280 intra-atom interactions NBONDS: found 62273 intra-atom interactions WRITEC: CORD sets starting from step 200 are written every 200 steps WRITEC: where 677 atoms are "free" NBONDS: found 62287 intra-atom interactions NBONDS: found 62340 intra-atom interactions --------------- step= 250 at 0.12500 ps -------------------------------- | E(kin)+E(total)=918.608 E(kin)=593.244 temperature=293.977 | | Etotal =325.364 grad(E)=67.271 E(BOND)=211.933 E(ANGL)=350.942 | | E(DIHE)=0.000 E(IMPR)=84.243 E(VDW )=-279.121 E(ELEC)=-109.100 | | E(CDIH)=1.487 E(NOE )=50.154 E(PLAN)=14.826 | ------------------------------------------------------------------------------- NBONDS: found 62466 intra-atom interactions NBONDS: found 62587 intra-atom interactions NBONDS: found 62743 intra-atom interactions NBONDS: found 62943 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.45 A apart NBONDS: found 63039 intra-atom interactions NBONDS: found 63087 intra-atom interactions NBONDS: found 63073 intra-atom interactions NBONDS: found 63085 intra-atom interactions NBONDS: found 63048 intra-atom interactions NBONDS: found 63018 intra-atom interactions --------------- step= 500 at 0.25000 ps -------------------------------- | E(kin)+E(total)=909.349 E(kin)=611.331 temperature=302.940 | | Etotal =298.018 grad(E)=65.741 E(BOND)=213.214 E(ANGL)=340.611 | | E(DIHE)=0.000 E(IMPR)=96.368 E(VDW )=-286.331 E(ELEC)=-133.408 | | E(CDIH)=2.103 E(NOE )=52.175 E(PLAN)=13.286 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H3' " only 1.47 A apart NBONDS: found 63000 intra-atom interactions NBONDS: found 62986 intra-atom interactions NBONDS: found 62968 intra-atom interactions NBONDS: found 62928 intra-atom interactions NBONDS: found 62904 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.48 A apart NBONDS: found 62898 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.41 A apart NBONDS: found 62881 intra-atom interactions NBONDS: found 62836 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.47 A apart NBONDS: found 62791 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.46 A apart NBONDS: found 62765 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.46 A apart NBONDS: found 62728 intra-atom interactions --------------- step= 750 at 0.37500 ps -------------------------------- | E(kin)+E(total)=877.019 E(kin)=622.387 temperature=308.419 | | Etotal =254.631 grad(E)=64.980 E(BOND)=207.874 E(ANGL)=340.097 | | E(DIHE)=0.000 E(IMPR)=80.114 E(VDW )=-285.499 E(ELEC)=-140.138 | | E(CDIH)=1.708 E(NOE )=31.730 E(PLAN)=18.746 | ------------------------------------------------------------------------------- %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.41 A apart NBONDS: found 62711 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.46 A apart NBONDS: found 62719 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -O5' " only 1.44 A apart NBONDS: found 62650 intra-atom interactions NBONDS: found 62650 intra-atom interactions NBONDS: found 62685 intra-atom interactions NBONDS: found 62755 intra-atom interactions NBONDS: found 62749 intra-atom interactions NBONDS: found 62660 intra-atom interactions NBONDS: found 62659 intra-atom interactions NBONDS: found 62694 intra-atom interactions --------------- step= 1000 at 0.50000 ps -------------------------------- | E(kin)+E(total)=880.393 E(kin)=585.155 temperature=289.969 | | Etotal =295.237 grad(E)=65.623 E(BOND)=205.161 E(ANGL)=363.375 | | E(DIHE)=0.000 E(IMPR)=81.170 E(VDW )=-285.166 E(ELEC)=-126.892 | | E(CDIH)=2.190 E(NOE )=39.541 E(PLAN)=15.859 | ------------------------------------------------------------------------------- NBONDS: found 62603 intra-atom interactions NBONDS: found 62624 intra-atom interactions NBONDS: found 62579 intra-atom interactions NBONDS: found 62604 intra-atom interactions NBONDS: found 62574 intra-atom interactions NBONDS: found 62589 intra-atom interactions NBONDS: found 62639 intra-atom interactions NBONDS: found 62667 intra-atom interactions NBONDS: found 62585 intra-atom interactions NBONDS: found 62544 intra-atom interactions --------------- step= 1250 at 0.62500 ps -------------------------------- | E(kin)+E(total)=869.151 E(kin)=600.124 temperature=297.387 | | Etotal =269.027 grad(E)=67.217 E(BOND)=204.136 E(ANGL)=347.083 | | E(DIHE)=0.000 E(IMPR)=88.861 E(VDW )=-293.954 E(ELEC)=-139.361 | | E(CDIH)=1.406 E(NOE )=43.267 E(PLAN)=17.590 | ------------------------------------------------------------------------------- %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.48 A apart NBONDS: found 62572 intra-atom interactions NBONDS: found 62493 intra-atom interactions NBONDS: found 62478 intra-atom interactions NBONDS: found 62437 intra-atom interactions NBONDS: found 62522 intra-atom interactions NBONDS: found 62625 intra-atom interactions NBONDS: found 62675 intra-atom interactions NBONDS: found 62711 intra-atom interactions NBONDS: found 62768 intra-atom interactions --------------- step= 1500 at 0.75000 ps -------------------------------- | E(kin)+E(total)=883.269 E(kin)=606.899 temperature=300.744 | | Etotal =276.370 grad(E)=64.956 E(BOND)=196.931 E(ANGL)=347.415 | | E(DIHE)=0.000 E(IMPR)=90.196 E(VDW )=-276.709 E(ELEC)=-144.692 | | E(CDIH)=1.694 E(NOE )=45.743 E(PLAN)=15.791 | ------------------------------------------------------------------------------- NBONDS: found 62875 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H3' " only 1.50 A apart NBONDS: found 62948 intra-atom interactions NBONDS: found 62995 intra-atom interactions NBONDS: found 63039 intra-atom interactions NBONDS: found 63110 intra-atom interactions NBONDS: found 63129 intra-atom interactions NBONDS: found 63137 intra-atom interactions NBONDS: found 63211 intra-atom interactions NBONDS: found 63247 intra-atom interactions --------------- step= 1750 at 0.87500 ps -------------------------------- | E(kin)+E(total)=877.873 E(kin)=585.869 temperature=290.323 | | Etotal =292.004 grad(E)=67.971 E(BOND)=211.539 E(ANGL)=340.420 | | E(DIHE)=0.000 E(IMPR)=89.275 E(VDW )=-291.168 E(ELEC)=-126.203 | | E(CDIH)=1.905 E(NOE )=52.857 E(PLAN)=13.379 | ------------------------------------------------------------------------------- NBONDS: found 63249 intra-atom interactions NBONDS: found 63324 intra-atom interactions NBONDS: found 63326 intra-atom interactions NBONDS: found 63313 intra-atom interactions NBONDS: found 63290 intra-atom interactions NBONDS: found 63183 intra-atom interactions NBONDS: found 63177 intra-atom interactions NBONDS: found 63162 intra-atom interactions NBONDS: found 63170 intra-atom interactions NBONDS: found 63170 intra-atom interactions --------------- step= 2000 at 1.00000 ps -------------------------------- | E(kin)+E(total)=896.689 E(kin)=625.114 temperature=309.770 | | Etotal =271.574 grad(E)=65.010 E(BOND)=203.305 E(ANGL)=325.669 | | E(DIHE)=0.000 E(IMPR)=90.793 E(VDW )=-281.786 E(ELEC)=-124.943 | | E(CDIH)=0.278 E(NOE )=43.405 E(PLAN)=14.852 | ------------------------------------------------------------------------------- NBONDS: found 63161 intra-atom interactions NBONDS: found 63144 intra-atom interactions NBONDS: found 63111 intra-atom interactions NBONDS: found 63118 intra-atom interactions NBONDS: found 63142 intra-atom interactions NBONDS: found 63161 intra-atom interactions NBONDS: found 63262 intra-atom interactions NBONDS: found 63267 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.48 A apart NBONDS: found 63294 intra-atom interactions --------------- step= 2250 at 1.12500 ps -------------------------------- | E(kin)+E(total)=898.180 E(kin)=625.740 temperature=310.081 | | Etotal =272.440 grad(E)=63.768 E(BOND)=211.693 E(ANGL)=334.636 | | E(DIHE)=0.000 E(IMPR)=89.125 E(VDW )=-286.247 E(ELEC)=-129.260 | | E(CDIH)=0.256 E(NOE )=39.994 E(PLAN)=12.242 | ------------------------------------------------------------------------------- %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.47 A apart NBONDS: found 63278 intra-atom interactions NBONDS: found 63313 intra-atom interactions NBONDS: found 63286 intra-atom interactions NBONDS: found 63272 intra-atom interactions NBONDS: found 63240 intra-atom interactions NBONDS: found 63211 intra-atom interactions NBONDS: found 63171 intra-atom interactions NBONDS: found 63143 intra-atom interactions --------------- step= 2500 at 1.25000 ps -------------------------------- | E(kin)+E(total)=899.561 E(kin)=624.615 temperature=309.523 | | Etotal =274.946 grad(E)=64.877 E(BOND)=209.441 E(ANGL)=349.451 | | E(DIHE)=0.000 E(IMPR)=81.049 E(VDW )=-291.774 E(ELEC)=-130.883 | | E(CDIH)=1.170 E(NOE )=42.904 E(PLAN)=13.587 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=889.242 E(kin)=603.247 temperature=298.934 | | Etotal =285.995 grad(E)=65.830 E(BOND)=206.685 E(ANGL)=343.346 | | E(DIHE)=0.000 E(IMPR)=89.627 E(VDW )=-286.311 E(ELEC)=-128.433 | | E(CDIH)=1.282 E(NOE )=44.038 E(PLAN)=15.761 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=42.132 E(kin)=22.192 temperature=10.997 | | Etotal =30.263 grad(E)=2.090 E(BOND)=12.426 E(ANGL)=15.448 | | E(DIHE)=0.000 E(IMPR)=7.517 E(VDW )=5.735 E(ELEC)=8.764 | | E(CDIH)=1.149 E(NOE )=5.928 E(PLAN)=2.241 | ------------------------------------------------------------------------------- NBONDS: found 63078 intra-atom interactions NBONDS: found 63008 intra-atom interactions NBONDS: found 62905 intra-atom interactions NBONDS: found 62868 intra-atom interactions NBONDS: found 62841 intra-atom interactions NBONDS: found 62861 intra-atom interactions NBONDS: found 62834 intra-atom interactions NBONDS: found 62948 intra-atom interactions --------------- step= 2750 at 1.37500 ps -------------------------------- | E(kin)+E(total)=889.722 E(kin)=606.338 temperature=300.466 | | Etotal =283.384 grad(E)=65.964 E(BOND)=197.663 E(ANGL)=355.596 | | E(DIHE)=0.000 E(IMPR)=90.221 E(VDW )=-288.644 E(ELEC)=-130.368 | | E(CDIH)=0.066 E(NOE )=42.499 E(PLAN)=16.351 | ------------------------------------------------------------------------------- NBONDS: found 62990 intra-atom interactions NBONDS: found 63021 intra-atom interactions NBONDS: found 62995 intra-atom interactions NBONDS: found 62969 intra-atom interactions NBONDS: found 62945 intra-atom interactions NBONDS: found 62908 intra-atom interactions NBONDS: found 62889 intra-atom interactions NBONDS: found 62846 intra-atom interactions --------------- step= 3000 at 1.50000 ps -------------------------------- | E(kin)+E(total)=888.468 E(kin)=608.830 temperature=301.701 | | Etotal =279.638 grad(E)=65.601 E(BOND)=196.180 E(ANGL)=351.233 | | E(DIHE)=0.000 E(IMPR)=89.880 E(VDW )=-300.013 E(ELEC)=-123.918 | | E(CDIH)=0.202 E(NOE )=51.963 E(PLAN)=14.111 | ------------------------------------------------------------------------------- NBONDS: found 62764 intra-atom interactions NBONDS: found 62716 intra-atom interactions NBONDS: found 62686 intra-atom interactions NBONDS: found 62680 intra-atom interactions NBONDS: found 62695 intra-atom interactions NBONDS: found 62680 intra-atom interactions NBONDS: found 62699 intra-atom interactions NBONDS: found 62784 intra-atom interactions NBONDS: found 62787 intra-atom interactions --------------- step= 3250 at 1.62500 ps -------------------------------- | E(kin)+E(total)=898.598 E(kin)=603.692 temperature=299.155 | | Etotal =294.905 grad(E)=67.608 E(BOND)=218.343 E(ANGL)=342.936 | | E(DIHE)=0.000 E(IMPR)=87.152 E(VDW )=-291.209 E(ELEC)=-128.277 | | E(CDIH)=4.115 E(NOE )=39.643 E(PLAN)=22.202 | ------------------------------------------------------------------------------- NBONDS: found 62835 intra-atom interactions NBONDS: found 62826 intra-atom interactions NBONDS: found 62896 intra-atom interactions NBONDS: found 62966 intra-atom interactions NBONDS: found 63010 intra-atom interactions NBONDS: found 63055 intra-atom interactions NBONDS: found 63101 intra-atom interactions NBONDS: found 63226 intra-atom interactions --------------- step= 3500 at 1.75000 ps -------------------------------- | E(kin)+E(total)=915.025 E(kin)=615.871 temperature=305.190 | | Etotal =299.154 grad(E)=63.394 E(BOND)=210.100 E(ANGL)=350.191 | | E(DIHE)=0.000 E(IMPR)=83.607 E(VDW )=-286.944 E(ELEC)=-125.341 | | E(CDIH)=1.717 E(NOE )=47.133 E(PLAN)=18.691 | ------------------------------------------------------------------------------- NBONDS: found 63284 intra-atom interactions NBONDS: found 63305 intra-atom interactions NBONDS: found 63348 intra-atom interactions NBONDS: found 63299 intra-atom interactions NBONDS: found 63269 intra-atom interactions NBONDS: found 63267 intra-atom interactions NBONDS: found 63204 intra-atom interactions NBONDS: found 63161 intra-atom interactions --------------- step= 3750 at 1.87500 ps -------------------------------- | E(kin)+E(total)=881.508 E(kin)=606.649 temperature=300.620 | | Etotal =274.859 grad(E)=63.893 E(BOND)=212.172 E(ANGL)=336.158 | | E(DIHE)=0.000 E(IMPR)=81.583 E(VDW )=-298.109 E(ELEC)=-119.068 | | E(CDIH)=0.801 E(NOE )=44.152 E(PLAN)=17.171 | ------------------------------------------------------------------------------- NBONDS: found 63104 intra-atom interactions NBONDS: found 63130 intra-atom interactions NBONDS: found 63104 intra-atom interactions NBONDS: found 63129 intra-atom interactions NBONDS: found 63128 intra-atom interactions NBONDS: found 63204 intra-atom interactions NBONDS: found 63283 intra-atom interactions NBONDS: found 63268 intra-atom interactions NBONDS: found 63271 intra-atom interactions NBONDS: found 63324 intra-atom interactions --------------- step= 4000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=878.884 E(kin)=607.827 temperature=301.204 | | Etotal =271.057 grad(E)=66.084 E(BOND)=201.150 E(ANGL)=346.325 | | E(DIHE)=0.000 E(IMPR)=76.971 E(VDW )=-284.201 E(ELEC)=-130.561 | | E(CDIH)=1.728 E(NOE )=45.197 E(PLAN)=14.448 | ------------------------------------------------------------------------------- NBONDS: found 63399 intra-atom interactions NBONDS: found 63375 intra-atom interactions NBONDS: found 63310 intra-atom interactions NBONDS: found 63192 intra-atom interactions NBONDS: found 63129 intra-atom interactions NBONDS: found 63073 intra-atom interactions NBONDS: found 63066 intra-atom interactions NBONDS: found 63071 intra-atom interactions NBONDS: found 63082 intra-atom interactions --------------- step= 4250 at 2.12500 ps -------------------------------- | E(kin)+E(total)=901.120 E(kin)=588.901 temperature=291.825 | | Etotal =312.218 grad(E)=67.225 E(BOND)=222.290 E(ANGL)=355.218 | | E(DIHE)=0.000 E(IMPR)=85.493 E(VDW )=-289.345 E(ELEC)=-130.464 | | E(CDIH)=1.655 E(NOE )=50.048 E(PLAN)=17.322 | ------------------------------------------------------------------------------- NBONDS: found 63163 intra-atom interactions NBONDS: found 63237 intra-atom interactions NBONDS: found 63290 intra-atom interactions NBONDS: found 63303 intra-atom interactions NBONDS: found 63303 intra-atom interactions NBONDS: found 63346 intra-atom interactions NBONDS: found 63350 intra-atom interactions NBONDS: found 63322 intra-atom interactions NBONDS: found 63361 intra-atom interactions --------------- step= 4500 at 2.25000 ps -------------------------------- | E(kin)+E(total)=902.231 E(kin)=594.855 temperature=294.776 | | Etotal =307.376 grad(E)=66.132 E(BOND)=222.500 E(ANGL)=372.567 | | E(DIHE)=0.000 E(IMPR)=86.536 E(VDW )=-299.812 E(ELEC)=-128.217 | | E(CDIH)=3.065 E(NOE )=33.605 E(PLAN)=17.133 | ------------------------------------------------------------------------------- NBONDS: found 63354 intra-atom interactions NBONDS: found 63338 intra-atom interactions NBONDS: found 63350 intra-atom interactions NBONDS: found 63405 intra-atom interactions NBONDS: found 63489 intra-atom interactions NBONDS: found 63434 intra-atom interactions NBONDS: found 63399 intra-atom interactions NBONDS: found 63367 intra-atom interactions NBONDS: found 63284 intra-atom interactions NBONDS: found 63263 intra-atom interactions --------------- step= 4750 at 2.37500 ps -------------------------------- | E(kin)+E(total)=869.049 E(kin)=593.112 temperature=293.912 | | Etotal =275.937 grad(E)=65.516 E(BOND)=214.617 E(ANGL)=348.984 | | E(DIHE)=0.000 E(IMPR)=84.113 E(VDW )=-296.865 E(ELEC)=-130.264 | | E(CDIH)=1.585 E(NOE )=38.790 E(PLAN)=14.977 | ------------------------------------------------------------------------------- NBONDS: found 63237 intra-atom interactions NBONDS: found 63220 intra-atom interactions NBONDS: found 63142 intra-atom interactions NBONDS: found 63144 intra-atom interactions NBONDS: found 63068 intra-atom interactions NBONDS: found 62987 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.48 A apart NBONDS: found 62959 intra-atom interactions NBONDS: found 62956 intra-atom interactions NBONDS: found 62895 intra-atom interactions NBONDS: found 62876 intra-atom interactions --------------- step= 5000 at 2.50000 ps -------------------------------- | E(kin)+E(total)=879.169 E(kin)=608.736 temperature=301.654 | | Etotal =270.433 grad(E)=66.962 E(BOND)=197.670 E(ANGL)=361.575 | | E(DIHE)=0.000 E(IMPR)=75.812 E(VDW )=-295.142 E(ELEC)=-119.662 | | E(CDIH)=0.717 E(NOE )=39.565 E(PLAN)=9.899 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=888.831 E(kin)=605.555 temperature=300.078 | | Etotal =283.276 grad(E)=66.124 E(BOND)=210.584 E(ANGL)=349.657 | | E(DIHE)=0.000 E(IMPR)=85.204 E(VDW )=-294.436 E(ELEC)=-126.928 | | E(CDIH)=1.345 E(NOE )=42.225 E(PLAN)=15.624 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=12.352 E(kin)=12.493 temperature=6.191 | | Etotal =17.165 grad(E)=1.487 E(BOND)=9.792 E(ANGL)=12.188 | | E(DIHE)=0.000 E(IMPR)=6.646 E(VDW )=4.791 E(ELEC)=5.102 | | E(CDIH)=1.150 E(NOE )=5.706 E(PLAN)=2.207 | ------------------------------------------------------------------------------- --------------- averages for last 5000 steps ----------------------------- | E(kin)+E(total)=889.037 E(kin)=604.401 temperature=299.506 | | Etotal =284.636 grad(E)=65.977 E(BOND)=208.635 E(ANGL)=346.502 | | E(DIHE)=0.000 E(IMPR)=87.416 E(VDW )=-290.373 E(ELEC)=-127.681 | | E(CDIH)=1.314 E(NOE )=43.131 E(PLAN)=15.693 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5000 steps ----------------------- | E(kin)+E(total)=31.047 E(kin)=18.045 temperature=8.942 | | Etotal =24.639 grad(E)=1.820 E(BOND)=11.355 E(ANGL)=14.267 | | E(DIHE)=0.000 E(IMPR)=7.431 E(VDW )=6.665 E(ELEC)=7.210 | | E(CDIH)=1.150 E(NOE )=5.888 E(PLAN)=2.225 | ------------------------------------------------------------------------------- NBONDS: found 62821 intra-atom interactions NBONDS: found 62852 intra-atom interactions NBONDS: found 62801 intra-atom interactions NBONDS: found 62739 intra-atom interactions NBONDS: found 62751 intra-atom interactions NBONDS: found 62752 intra-atom interactions NBONDS: found 62777 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.39 A apart NBONDS: found 62768 intra-atom interactions NBONDS: found 62661 intra-atom interactions --------------- step= 5250 at 2.62500 ps -------------------------------- | E(kin)+E(total)=890.328 E(kin)=632.789 temperature=313.573 | | Etotal =257.539 grad(E)=63.594 E(BOND)=190.155 E(ANGL)=335.152 | | E(DIHE)=0.000 E(IMPR)=86.607 E(VDW )=-298.371 E(ELEC)=-114.344 | | E(CDIH)=1.535 E(NOE )=43.588 E(PLAN)=13.217 | ------------------------------------------------------------------------------- NBONDS: found 62627 intra-atom interactions NBONDS: found 62627 intra-atom interactions NBONDS: found 62557 intra-atom interactions NBONDS: found 62514 intra-atom interactions NBONDS: found 62497 intra-atom interactions NBONDS: found 62543 intra-atom interactions NBONDS: found 62533 intra-atom interactions NBONDS: found 62533 intra-atom interactions NBONDS: found 62570 intra-atom interactions NBONDS: found 62546 intra-atom interactions NBONDS: found 62552 intra-atom interactions --------------- step= 5500 at 2.75000 ps -------------------------------- | E(kin)+E(total)=870.897 E(kin)=590.133 temperature=292.436 | | Etotal =280.763 grad(E)=66.375 E(BOND)=206.575 E(ANGL)=359.985 | | E(DIHE)=0.000 E(IMPR)=72.909 E(VDW )=-280.203 E(ELEC)=-133.320 | | E(CDIH)=1.095 E(NOE )=37.491 E(PLAN)=16.231 | ------------------------------------------------------------------------------- NBONDS: found 62525 intra-atom interactions NBONDS: found 62489 intra-atom interactions %atoms "A -9 -URI -O2 " and "A -11 -ADE -H3' " only 1.42 A apart NBONDS: found 62403 intra-atom interactions NBONDS: found 62364 intra-atom interactions NBONDS: found 62321 intra-atom interactions NBONDS: found 62282 intra-atom interactions NBONDS: found 62266 intra-atom interactions --------------- step= 5750 at 2.87500 ps -------------------------------- | E(kin)+E(total)=901.907 E(kin)=609.606 temperature=302.085 | | Etotal =292.300 grad(E)=64.024 E(BOND)=210.313 E(ANGL)=361.126 | | E(DIHE)=0.000 E(IMPR)=81.075 E(VDW )=-281.430 E(ELEC)=-128.697 | | E(CDIH)=0.002 E(NOE )=33.649 E(PLAN)=16.263 | ------------------------------------------------------------------------------- NBONDS: found 62232 intra-atom interactions NBONDS: found 62147 intra-atom interactions NBONDS: found 62086 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.49 A apart NBONDS: found 62063 intra-atom interactions NBONDS: found 62064 intra-atom interactions NBONDS: found 62055 intra-atom interactions NBONDS: found 61956 intra-atom interactions NBONDS: found 61890 intra-atom interactions NBONDS: found 61885 intra-atom interactions NBONDS: found 61852 intra-atom interactions --------------- step= 6000 at 3.00000 ps -------------------------------- | E(kin)+E(total)=893.120 E(kin)=587.566 temperature=291.163 | | Etotal =305.554 grad(E)=67.849 E(BOND)=231.164 E(ANGL)=334.621 | | E(DIHE)=0.000 E(IMPR)=81.336 E(VDW )=-284.177 E(ELEC)=-121.419 | | E(CDIH)=1.522 E(NOE )=46.104 E(PLAN)=16.402 | ------------------------------------------------------------------------------- NBONDS: found 61811 intra-atom interactions NBONDS: found 61799 intra-atom interactions NBONDS: found 61784 intra-atom interactions NBONDS: found 61789 intra-atom interactions NBONDS: found 61804 intra-atom interactions NBONDS: found 61801 intra-atom interactions NBONDS: found 61835 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.45 A apart NBONDS: found 61746 intra-atom interactions NBONDS: found 61704 intra-atom interactions --------------- step= 6250 at 3.12500 ps -------------------------------- | E(kin)+E(total)=882.163 E(kin)=596.961 temperature=295.819 | | Etotal =285.202 grad(E)=66.434 E(BOND)=214.429 E(ANGL)=350.174 | | E(DIHE)=0.000 E(IMPR)=77.728 E(VDW )=-280.439 E(ELEC)=-128.347 | | E(CDIH)=0.742 E(NOE )=36.058 E(PLAN)=14.858 | ------------------------------------------------------------------------------- NBONDS: found 61655 intra-atom interactions NBONDS: found 61650 intra-atom interactions NBONDS: found 61671 intra-atom interactions NBONDS: found 61707 intra-atom interactions NBONDS: found 61808 intra-atom interactions NBONDS: found 61793 intra-atom interactions NBONDS: found 61827 intra-atom interactions NBONDS: found 61904 intra-atom interactions NBONDS: found 62031 intra-atom interactions --------------- step= 6500 at 3.25000 ps -------------------------------- | E(kin)+E(total)=893.338 E(kin)=628.824 temperature=311.609 | | Etotal =264.514 grad(E)=63.364 E(BOND)=208.518 E(ANGL)=340.286 | | E(DIHE)=0.000 E(IMPR)=81.758 E(VDW )=-273.653 E(ELEC)=-139.300 | | E(CDIH)=0.316 E(NOE )=28.701 E(PLAN)=17.888 | ------------------------------------------------------------------------------- NBONDS: found 62092 intra-atom interactions NBONDS: found 62123 intra-atom interactions NBONDS: found 62167 intra-atom interactions NBONDS: found 62146 intra-atom interactions NBONDS: found 62193 intra-atom interactions NBONDS: found 62180 intra-atom interactions NBONDS: found 62182 intra-atom interactions NBONDS: found 62193 intra-atom interactions --------------- step= 6750 at 3.37500 ps -------------------------------- | E(kin)+E(total)=889.733 E(kin)=589.437 temperature=292.091 | | Etotal =300.297 grad(E)=64.837 E(BOND)=220.570 E(ANGL)=349.275 | | E(DIHE)=0.000 E(IMPR)=79.736 E(VDW )=-283.110 E(ELEC)=-129.015 | | E(CDIH)=1.478 E(NOE )=44.565 E(PLAN)=16.798 | ------------------------------------------------------------------------------- NBONDS: found 62119 intra-atom interactions NBONDS: found 62140 intra-atom interactions NBONDS: found 62153 intra-atom interactions NBONDS: found 62081 intra-atom interactions NBONDS: found 62039 intra-atom interactions NBONDS: found 62001 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.49 A apart NBONDS: found 62042 intra-atom interactions NBONDS: found 62048 intra-atom interactions --------------- step= 7000 at 3.50000 ps -------------------------------- | E(kin)+E(total)=898.116 E(kin)=584.674 temperature=289.731 | | Etotal =313.442 grad(E)=66.494 E(BOND)=222.472 E(ANGL)=371.231 | | E(DIHE)=0.000 E(IMPR)=95.698 E(VDW )=-287.507 E(ELEC)=-138.126 | | E(CDIH)=0.453 E(NOE )=34.322 E(PLAN)=14.899 | ------------------------------------------------------------------------------- NBONDS: found 62113 intra-atom interactions NBONDS: found 62167 intra-atom interactions NBONDS: found 62165 intra-atom interactions NBONDS: found 62148 intra-atom interactions NBONDS: found 62113 intra-atom interactions --------------- step= 7250 at 3.62500 ps -------------------------------- | E(kin)+E(total)=909.378 E(kin)=624.920 temperature=309.674 | | Etotal =284.458 grad(E)=64.668 E(BOND)=203.485 E(ANGL)=353.572 | | E(DIHE)=0.000 E(IMPR)=81.672 E(VDW )=-281.316 E(ELEC)=-138.425 | | E(CDIH)=2.828 E(NOE )=46.749 E(PLAN)=15.893 | ------------------------------------------------------------------------------- NBONDS: found 62077 intra-atom interactions NBONDS: found 62074 intra-atom interactions NBONDS: found 62026 intra-atom interactions NBONDS: found 61903 intra-atom interactions NBONDS: found 61792 intra-atom interactions NBONDS: found 61746 intra-atom interactions NBONDS: found 61544 intra-atom interactions --------------- step= 7500 at 3.75000 ps -------------------------------- | E(kin)+E(total)=867.102 E(kin)=608.955 temperature=301.763 | | Etotal =258.147 grad(E)=66.423 E(BOND)=207.821 E(ANGL)=330.442 | | E(DIHE)=0.000 E(IMPR)=87.577 E(VDW )=-281.003 E(ELEC)=-130.855 | | E(CDIH)=0.533 E(NOE )=28.717 E(PLAN)=14.915 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=889.168 E(kin)=605.523 temperature=300.062 | | Etotal =283.646 grad(E)=65.620 E(BOND)=210.467 E(ANGL)=347.334 | | E(DIHE)=0.000 E(IMPR)=82.937 E(VDW )=-284.084 E(ELEC)=-129.066 | | E(CDIH)=1.106 E(NOE )=39.523 E(PLAN)=15.429 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.724 E(kin)=12.131 temperature=6.011 | | Etotal =15.149 grad(E)=1.293 E(BOND)=9.598 E(ANGL)=11.498 | | E(DIHE)=0.000 E(IMPR)=6.153 E(VDW )=5.301 E(ELEC)=6.749 | | E(CDIH)=1.092 E(NOE )=5.033 E(PLAN)=1.893 | ------------------------------------------------------------------------------- --------------- averages for last 7500 steps ----------------------------- | E(kin)+E(total)=889.081 E(kin)=604.775 temperature=299.691 | | Etotal =284.306 grad(E)=65.858 E(BOND)=209.246 E(ANGL)=346.779 | | E(DIHE)=0.000 E(IMPR)=85.923 E(VDW )=-288.277 E(ELEC)=-128.142 | | E(CDIH)=1.244 E(NOE )=41.929 E(PLAN)=15.605 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 7500 steps ----------------------- | E(kin)+E(total)=25.964 E(kin)=16.322 temperature=8.088 | | Etotal =21.941 grad(E)=1.671 E(BOND)=10.836 E(ANGL)=13.414 | | E(DIHE)=0.000 E(IMPR)=7.341 E(VDW )=6.912 E(ELEC)=7.090 | | E(CDIH)=1.135 E(NOE )=5.870 E(PLAN)=2.124 | ------------------------------------------------------------------------------- NBONDS: found 61438 intra-atom interactions NBONDS: found 61406 intra-atom interactions NBONDS: found 61332 intra-atom interactions NBONDS: found 61315 intra-atom interactions NBONDS: found 61257 intra-atom interactions NBONDS: found 61176 intra-atom interactions --------------- step= 7750 at 3.87500 ps -------------------------------- | E(kin)+E(total)=899.737 E(kin)=585.580 temperature=290.180 | | Etotal =314.157 grad(E)=68.843 E(BOND)=206.719 E(ANGL)=361.697 | | E(DIHE)=0.000 E(IMPR)=96.045 E(VDW )=-278.171 E(ELEC)=-139.861 | | E(CDIH)=0.888 E(NOE )=48.271 E(PLAN)=18.568 | ------------------------------------------------------------------------------- NBONDS: found 61175 intra-atom interactions NBONDS: found 61152 intra-atom interactions NBONDS: found 61130 intra-atom interactions NBONDS: found 61132 intra-atom interactions NBONDS: found 61148 intra-atom interactions NBONDS: found 61158 intra-atom interactions NBONDS: found 61238 intra-atom interactions --------------- step= 8000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=877.202 E(kin)=615.383 temperature=304.948 | | Etotal =261.818 grad(E)=65.640 E(BOND)=205.798 E(ANGL)=337.592 | | E(DIHE)=0.000 E(IMPR)=83.911 E(VDW )=-277.966 E(ELEC)=-136.588 | | E(CDIH)=0.108 E(NOE )=29.841 E(PLAN)=19.123 | ------------------------------------------------------------------------------- NBONDS: found 61297 intra-atom interactions NBONDS: found 61409 intra-atom interactions NBONDS: found 61457 intra-atom interactions NBONDS: found 61491 intra-atom interactions NBONDS: found 61540 intra-atom interactions NBONDS: found 61599 intra-atom interactions --------------- step= 8250 at 4.12500 ps -------------------------------- | E(kin)+E(total)=896.695 E(kin)=606.751 temperature=300.670 | | Etotal =289.945 grad(E)=67.897 E(BOND)=211.207 E(ANGL)=344.513 | | E(DIHE)=0.000 E(IMPR)=93.125 E(VDW )=-281.938 E(ELEC)=-140.540 | | E(CDIH)=0.224 E(NOE )=46.073 E(PLAN)=17.281 | ------------------------------------------------------------------------------- NBONDS: found 61483 intra-atom interactions NBONDS: found 61387 intra-atom interactions NBONDS: found 61340 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.49 A apart NBONDS: found 61334 intra-atom interactions NBONDS: found 61222 intra-atom interactions NBONDS: found 61185 intra-atom interactions NBONDS: found 61154 intra-atom interactions --------------- step= 8500 at 4.25000 ps -------------------------------- | E(kin)+E(total)=877.044 E(kin)=604.532 temperature=299.571 | | Etotal =272.512 grad(E)=65.451 E(BOND)=218.652 E(ANGL)=338.463 | | E(DIHE)=0.000 E(IMPR)=89.008 E(VDW )=-285.519 E(ELEC)=-139.124 | | E(CDIH)=1.380 E(NOE )=34.752 E(PLAN)=14.900 | ------------------------------------------------------------------------------- NBONDS: found 61129 intra-atom interactions NBONDS: found 61112 intra-atom interactions NBONDS: found 61153 intra-atom interactions NBONDS: found 61174 intra-atom interactions NBONDS: found 61096 intra-atom interactions NBONDS: found 61070 intra-atom interactions NBONDS: found 61012 intra-atom interactions --------------- step= 8750 at 4.37500 ps -------------------------------- | E(kin)+E(total)=908.515 E(kin)=607.522 temperature=301.053 | | Etotal =300.993 grad(E)=65.932 E(BOND)=230.658 E(ANGL)=331.358 | | E(DIHE)=0.000 E(IMPR)=89.087 E(VDW )=-286.566 E(ELEC)=-129.688 | | E(CDIH)=0.814 E(NOE )=48.589 E(PLAN)=16.740 | ------------------------------------------------------------------------------- NBONDS: found 61000 intra-atom interactions NBONDS: found 61065 intra-atom interactions NBONDS: found 61027 intra-atom interactions NBONDS: found 61072 intra-atom interactions NBONDS: found 61119 intra-atom interactions NBONDS: found 61161 intra-atom interactions NBONDS: found 61139 intra-atom interactions --------------- step= 9000 at 4.50000 ps -------------------------------- | E(kin)+E(total)=892.262 E(kin)=606.781 temperature=300.686 | | Etotal =285.481 grad(E)=69.614 E(BOND)=207.342 E(ANGL)=340.734 | | E(DIHE)=0.000 E(IMPR)=92.326 E(VDW )=-283.162 E(ELEC)=-125.575 | | E(CDIH)=1.309 E(NOE )=34.436 E(PLAN)=18.071 | ------------------------------------------------------------------------------- NBONDS: found 61130 intra-atom interactions NBONDS: found 61118 intra-atom interactions NBONDS: found 61182 intra-atom interactions NBONDS: found 61328 intra-atom interactions %atoms "A -10 -CYT -O2 " and "A -11 -ADE -H61 " only 1.46 A apart NBONDS: found 61349 intra-atom interactions NBONDS: found 61412 intra-atom interactions --------------- step= 9250 at 4.62500 ps -------------------------------- | E(kin)+E(total)=895.652 E(kin)=594.823 temperature=294.760 | | Etotal =300.829 grad(E)=67.669 E(BOND)=227.237 E(ANGL)=332.134 | | E(DIHE)=0.000 E(IMPR)=96.893 E(VDW )=-274.317 E(ELEC)=-133.786 | | E(CDIH)=1.340 E(NOE )=33.353 E(PLAN)=17.974 | ------------------------------------------------------------------------------- NBONDS: found 61502 intra-atom interactions NBONDS: found 61456 intra-atom interactions NBONDS: found 61392 intra-atom interactions NBONDS: found 61362 intra-atom interactions NBONDS: found 61292 intra-atom interactions NBONDS: found 61196 intra-atom interactions NBONDS: found 61114 intra-atom interactions --------------- step= 9500 at 4.75000 ps -------------------------------- | E(kin)+E(total)=889.245 E(kin)=624.127 temperature=309.281 | | Etotal =265.118 grad(E)=62.993 E(BOND)=197.853 E(ANGL)=331.725 | | E(DIHE)=0.000 E(IMPR)=85.662 E(VDW )=-286.630 E(ELEC)=-128.057 | | E(CDIH)=0.906 E(NOE )=47.090 E(PLAN)=16.569 | ------------------------------------------------------------------------------- NBONDS: found 60969 intra-atom interactions NBONDS: found 60922 intra-atom interactions NBONDS: found 60944 intra-atom interactions NBONDS: found 60919 intra-atom interactions NBONDS: found 60999 intra-atom interactions NBONDS: found 61054 intra-atom interactions --------------- step= 9750 at 4.87500 ps -------------------------------- | E(kin)+E(total)=894.042 E(kin)=607.840 temperature=301.210 | | Etotal =286.202 grad(E)=66.828 E(BOND)=219.046 E(ANGL)=340.311 | | E(DIHE)=0.000 E(IMPR)=80.926 E(VDW )=-275.535 E(ELEC)=-140.886 | | E(CDIH)=1.884 E(NOE )=45.741 E(PLAN)=14.716 | ------------------------------------------------------------------------------- NBONDS: found 61021 intra-atom interactions NBONDS: found 61007 intra-atom interactions NBONDS: found 60983 intra-atom interactions NBONDS: found 60977 intra-atom interactions NBONDS: found 60967 intra-atom interactions NBONDS: found 60875 intra-atom interactions NBONDS: found 60830 intra-atom interactions --------------- step= 10000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=901.968 E(kin)=600.084 temperature=297.367 | | Etotal =301.884 grad(E)=68.046 E(BOND)=222.867 E(ANGL)=331.949 | | E(DIHE)=0.000 E(IMPR)=97.453 E(VDW )=-275.567 E(ELEC)=-140.758 | | E(CDIH)=0.984 E(NOE )=44.626 E(PLAN)=20.330 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=885.309 E(kin)=605.342 temperature=299.972 | | Etotal =279.967 grad(E)=66.517 E(BOND)=211.919 E(ANGL)=339.521 | | E(DIHE)=0.000 E(IMPR)=87.639 E(VDW )=-280.568 E(ELEC)=-135.269 | | E(CDIH)=1.215 E(NOE )=39.685 E(PLAN)=15.825 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.002 E(kin)=12.455 temperature=6.172 | | Etotal =15.548 grad(E)=1.411 E(BOND)=9.115 E(ANGL)=11.554 | | E(DIHE)=0.000 E(IMPR)=5.773 E(VDW )=4.586 E(ELEC)=6.369 | | E(CDIH)=1.010 E(NOE )=5.138 E(PLAN)=1.969 | ------------------------------------------------------------------------------- --------------- averages for last 10000 steps ----------------------------- | E(kin)+E(total)=888.138 E(kin)=604.916 temperature=299.762 | | Etotal =283.221 grad(E)=66.023 E(BOND)=209.914 E(ANGL)=344.965 | | E(DIHE)=0.000 E(IMPR)=86.352 E(VDW )=-286.350 E(ELEC)=-129.924 | | E(CDIH)=1.237 E(NOE )=41.368 E(PLAN)=15.660 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10000 steps ----------------------- | E(kin)+E(total)=23.093 E(kin)=15.448 temperature=7.655 | | Etotal =20.616 grad(E)=1.635 E(BOND)=10.496 E(ANGL)=13.349 | | E(DIHE)=0.000 E(IMPR)=7.022 E(VDW )=7.227 E(ELEC)=7.574 | | E(CDIH)=1.105 E(NOE )=5.778 E(PLAN)=2.088 | ------------------------------------------------------------------------------- NBONDS: found 60788 intra-atom interactions NBONDS: found 60760 intra-atom interactions NBONDS: found 60775 intra-atom interactions NBONDS: found 60788 intra-atom interactions NBONDS: found 60837 intra-atom interactions NBONDS: found 60893 intra-atom interactions --------------- step= 10250 at 5.12500 ps -------------------------------- | E(kin)+E(total)=865.557 E(kin)=602.873 temperature=298.749 | | Etotal =262.683 grad(E)=65.814 E(BOND)=208.750 E(ANGL)=333.078 | | E(DIHE)=0.000 E(IMPR)=83.834 E(VDW )=-276.790 E(ELEC)=-136.553 | | E(CDIH)=0.779 E(NOE )=30.203 E(PLAN)=19.381 | ------------------------------------------------------------------------------- NBONDS: found 60895 intra-atom interactions NBONDS: found 60951 intra-atom interactions NBONDS: found 60879 intra-atom interactions NBONDS: found 60883 intra-atom interactions %atoms "A -1 -GUA -H5T " and "A -1 -GUA -H8 " only 1.45 A apart NBONDS: found 60936 intra-atom interactions NBONDS: found 60917 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.47 A apart NBONDS: found 60897 intra-atom interactions NBONDS: found 60884 intra-atom interactions NBONDS: found 60818 intra-atom interactions --------------- step= 10500 at 5.25000 ps -------------------------------- | E(kin)+E(total)=878.117 E(kin)=603.247 temperature=298.934 | | Etotal =274.869 grad(E)=64.852 E(BOND)=209.014 E(ANGL)=348.727 | | E(DIHE)=0.000 E(IMPR)=84.760 E(VDW )=-279.923 E(ELEC)=-137.644 | | E(CDIH)=0.890 E(NOE )=27.340 E(PLAN)=21.706 | ------------------------------------------------------------------------------- NBONDS: found 60765 intra-atom interactions NBONDS: found 60694 intra-atom interactions NBONDS: found 60623 intra-atom interactions NBONDS: found 60598 intra-atom interactions NBONDS: found 60552 intra-atom interactions NBONDS: found 60539 intra-atom interactions NBONDS: found 60511 intra-atom interactions NBONDS: found 60497 intra-atom interactions --------------- step= 10750 at 5.37500 ps -------------------------------- | E(kin)+E(total)=891.910 E(kin)=612.440 temperature=303.490 | | Etotal =279.470 grad(E)=65.424 E(BOND)=224.341 E(ANGL)=335.377 | | E(DIHE)=0.000 E(IMPR)=80.448 E(VDW )=-282.997 E(ELEC)=-138.868 | | E(CDIH)=1.324 E(NOE )=43.063 E(PLAN)=16.782 | ------------------------------------------------------------------------------- NBONDS: found 60512 intra-atom interactions NBONDS: found 60555 intra-atom interactions NBONDS: found 60618 intra-atom interactions NBONDS: found 60592 intra-atom interactions NBONDS: found 60610 intra-atom interactions NBONDS: found 60668 intra-atom interactions NBONDS: found 60618 intra-atom interactions --------------- step= 11000 at 5.50000 ps -------------------------------- | E(kin)+E(total)=866.733 E(kin)=622.039 temperature=308.246 | | Etotal =244.694 grad(E)=65.551 E(BOND)=203.223 E(ANGL)=340.144 | | E(DIHE)=0.000 E(IMPR)=69.844 E(VDW )=-282.332 E(ELEC)=-133.317 | | E(CDIH)=0.575 E(NOE )=31.630 E(PLAN)=14.927 | ------------------------------------------------------------------------------- NBONDS: found 60597 intra-atom interactions NBONDS: found 60516 intra-atom interactions NBONDS: found 60488 intra-atom interactions NBONDS: found 60458 intra-atom interactions NBONDS: found 60367 intra-atom interactions NBONDS: found 60351 intra-atom interactions NBONDS: found 60358 intra-atom interactions --------------- step= 11250 at 5.62500 ps -------------------------------- | E(kin)+E(total)=888.266 E(kin)=593.818 temperature=294.262 | | Etotal =294.448 grad(E)=66.887 E(BOND)=218.408 E(ANGL)=336.790 | | E(DIHE)=0.000 E(IMPR)=88.142 E(VDW )=-278.021 E(ELEC)=-132.318 | | E(CDIH)=0.797 E(NOE )=42.490 E(PLAN)=18.159 | ------------------------------------------------------------------------------- NBONDS: found 60324 intra-atom interactions NBONDS: found 60348 intra-atom interactions NBONDS: found 60341 intra-atom interactions NBONDS: found 60370 intra-atom interactions NBONDS: found 60377 intra-atom interactions NBONDS: found 60399 intra-atom interactions NBONDS: found 60485 intra-atom interactions NBONDS: found 60516 intra-atom interactions --------------- step= 11500 at 5.75000 ps -------------------------------- | E(kin)+E(total)=900.883 E(kin)=575.576 temperature=285.222 | | Etotal =325.307 grad(E)=70.507 E(BOND)=226.030 E(ANGL)=365.650 | | E(DIHE)=0.000 E(IMPR)=94.296 E(VDW )=-273.384 E(ELEC)=-143.934 | | E(CDIH)=0.373 E(NOE )=40.007 E(PLAN)=16.269 | ------------------------------------------------------------------------------- NBONDS: found 60538 intra-atom interactions NBONDS: found 60580 intra-atom interactions NBONDS: found 60598 intra-atom interactions NBONDS: found 60596 intra-atom interactions NBONDS: found 60648 intra-atom interactions NBONDS: found 60630 intra-atom interactions NBONDS: found 60601 intra-atom interactions NBONDS: found 60531 intra-atom interactions --------------- step= 11750 at 5.87500 ps -------------------------------- | E(kin)+E(total)=894.784 E(kin)=593.524 temperature=294.116 | | Etotal =301.260 grad(E)=69.277 E(BOND)=218.837 E(ANGL)=332.686 | | E(DIHE)=0.000 E(IMPR)=97.000 E(VDW )=-276.267 E(ELEC)=-136.950 | | E(CDIH)=3.160 E(NOE )=44.867 E(PLAN)=17.926 | ------------------------------------------------------------------------------- NBONDS: found 60549 intra-atom interactions NBONDS: found 60564 intra-atom interactions NBONDS: found 60584 intra-atom interactions NBONDS: found 60577 intra-atom interactions NBONDS: found 60492 intra-atom interactions NBONDS: found 60387 intra-atom interactions NBONDS: found 60338 intra-atom interactions NBONDS: found 60273 intra-atom interactions NBONDS: found 60251 intra-atom interactions --------------- step= 12000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=884.432 E(kin)=593.850 temperature=294.278 | | Etotal =290.582 grad(E)=66.913 E(BOND)=198.331 E(ANGL)=341.899 | | E(DIHE)=0.000 E(IMPR)=102.625 E(VDW )=-275.049 E(ELEC)=-132.939 | | E(CDIH)=0.598 E(NOE )=38.522 E(PLAN)=16.595 | ------------------------------------------------------------------------------- NBONDS: found 60244 intra-atom interactions NBONDS: found 60242 intra-atom interactions NBONDS: found 60221 intra-atom interactions NBONDS: found 60226 intra-atom interactions NBONDS: found 60297 intra-atom interactions NBONDS: found 60408 intra-atom interactions NBONDS: found 60459 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.47 A apart NBONDS: found 60488 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.41 A apart NBONDS: found 60496 intra-atom interactions NBONDS: found 60474 intra-atom interactions --------------- step= 12250 at 6.12500 ps -------------------------------- | E(kin)+E(total)=892.360 E(kin)=577.973 temperature=286.410 | | Etotal =314.387 grad(E)=68.179 E(BOND)=225.826 E(ANGL)=356.797 | | E(DIHE)=0.000 E(IMPR)=88.362 E(VDW )=-278.039 E(ELEC)=-136.224 | | E(CDIH)=3.700 E(NOE )=37.330 E(PLAN)=16.636 | ------------------------------------------------------------------------------- NBONDS: found 60464 intra-atom interactions NBONDS: found 60464 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.47 A apart NBONDS: found 60445 intra-atom interactions NBONDS: found 60477 intra-atom interactions NBONDS: found 60463 intra-atom interactions NBONDS: found 60482 intra-atom interactions NBONDS: found 60559 intra-atom interactions NBONDS: found 60634 intra-atom interactions --------------- step= 12500 at 6.25000 ps -------------------------------- | E(kin)+E(total)=890.457 E(kin)=599.041 temperature=296.850 | | Etotal =291.416 grad(E)=65.034 E(BOND)=220.842 E(ANGL)=333.927 | | E(DIHE)=0.000 E(IMPR)=91.004 E(VDW )=-279.476 E(ELEC)=-131.543 | | E(CDIH)=0.968 E(NOE )=34.112 E(PLAN)=21.582 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=886.028 E(kin)=605.523 temperature=300.062 | | Etotal =280.505 grad(E)=66.786 E(BOND)=214.679 E(ANGL)=337.867 | | E(DIHE)=0.000 E(IMPR)=87.273 E(VDW )=-277.981 E(ELEC)=-135.758 | | E(CDIH)=1.051 E(NOE )=37.048 E(PLAN)=16.326 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.427 E(kin)=12.411 temperature=6.150 | | Etotal =15.774 grad(E)=1.339 E(BOND)=9.593 E(ANGL)=10.872 | | E(DIHE)=0.000 E(IMPR)=5.791 E(VDW )=4.043 E(ELEC)=4.153 | | E(CDIH)=0.895 E(NOE )=4.713 E(PLAN)=1.985 | ------------------------------------------------------------------------------- --------------- averages for last 12500 steps ----------------------------- | E(kin)+E(total)=887.716 E(kin)=605.038 temperature=299.822 | | Etotal =282.678 grad(E)=66.175 E(BOND)=210.867 E(ANGL)=343.545 | | E(DIHE)=0.000 E(IMPR)=86.536 E(VDW )=-284.676 E(ELEC)=-131.091 | | E(CDIH)=1.200 E(NOE )=40.504 E(PLAN)=15.793 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 12500 steps ----------------------- | E(kin)+E(total)=21.191 E(kin)=14.892 temperature=7.380 | | Etotal =19.773 grad(E)=1.610 E(BOND)=10.496 E(ANGL)=13.201 | | E(DIHE)=0.000 E(IMPR)=6.803 E(VDW )=7.501 E(ELEC)=7.402 | | E(CDIH)=1.069 E(NOE )=5.842 E(PLAN)=2.085 | ------------------------------------------------------------------------------- NBONDS: found 60653 intra-atom interactions NBONDS: found 60691 intra-atom interactions NBONDS: found 60700 intra-atom interactions NBONDS: found 60708 intra-atom interactions NBONDS: found 60770 intra-atom interactions NBONDS: found 60835 intra-atom interactions NBONDS: found 60892 intra-atom interactions NBONDS: found 60899 intra-atom interactions NBONDS: found 60870 intra-atom interactions --------------- step= 12750 at 6.37500 ps -------------------------------- | E(kin)+E(total)=881.392 E(kin)=602.230 temperature=298.430 | | Etotal =279.161 grad(E)=67.822 E(BOND)=213.363 E(ANGL)=335.392 | | E(DIHE)=0.000 E(IMPR)=90.942 E(VDW )=-276.936 E(ELEC)=-137.447 | | E(CDIH)=1.505 E(NOE )=36.820 E(PLAN)=15.521 | ------------------------------------------------------------------------------- NBONDS: found 60898 intra-atom interactions NBONDS: found 60892 intra-atom interactions NBONDS: found 60813 intra-atom interactions NBONDS: found 60704 intra-atom interactions NBONDS: found 60667 intra-atom interactions NBONDS: found 60632 intra-atom interactions NBONDS: found 60637 intra-atom interactions NBONDS: found 60683 intra-atom interactions NBONDS: found 60672 intra-atom interactions --------------- step= 13000 at 6.50000 ps -------------------------------- | E(kin)+E(total)=884.876 E(kin)=627.038 temperature=310.724 | | Etotal =257.838 grad(E)=65.747 E(BOND)=206.807 E(ANGL)=336.164 | | E(DIHE)=0.000 E(IMPR)=82.336 E(VDW )=-282.784 E(ELEC)=-130.211 | | E(CDIH)=0.269 E(NOE )=29.820 E(PLAN)=15.438 | ------------------------------------------------------------------------------- %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.50 A apart NBONDS: found 60694 intra-atom interactions NBONDS: found 60710 intra-atom interactions NBONDS: found 60699 intra-atom interactions NBONDS: found 60762 intra-atom interactions NBONDS: found 60751 intra-atom interactions NBONDS: found 60798 intra-atom interactions NBONDS: found 60843 intra-atom interactions NBONDS: found 60826 intra-atom interactions NBONDS: found 60859 intra-atom interactions NBONDS: found 60873 intra-atom interactions --------------- step= 13250 at 6.62500 ps -------------------------------- | E(kin)+E(total)=888.106 E(kin)=619.864 temperature=307.169 | | Etotal =268.242 grad(E)=67.449 E(BOND)=200.370 E(ANGL)=344.454 | | E(DIHE)=0.000 E(IMPR)=90.175 E(VDW )=-283.831 E(ELEC)=-132.279 | | E(CDIH)=1.974 E(NOE )=34.113 E(PLAN)=13.268 | ------------------------------------------------------------------------------- %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.49 A apart NBONDS: found 60886 intra-atom interactions NBONDS: found 60953 intra-atom interactions NBONDS: found 61028 intra-atom interactions NBONDS: found 61115 intra-atom interactions NBONDS: found 61148 intra-atom interactions NBONDS: found 61174 intra-atom interactions NBONDS: found 61157 intra-atom interactions NBONDS: found 61116 intra-atom interactions --------------- step= 13500 at 6.75000 ps -------------------------------- | E(kin)+E(total)=896.133 E(kin)=610.549 temperature=302.552 | | Etotal =285.585 grad(E)=68.486 E(BOND)=211.135 E(ANGL)=342.180 | | E(DIHE)=0.000 E(IMPR)=85.387 E(VDW )=-275.474 E(ELEC)=-139.834 | | E(CDIH)=0.153 E(NOE )=46.102 E(PLAN)=15.936 | ------------------------------------------------------------------------------- NBONDS: found 60995 intra-atom interactions NBONDS: found 60948 intra-atom interactions NBONDS: found 60903 intra-atom interactions NBONDS: found 60840 intra-atom interactions NBONDS: found 60816 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.47 A apart NBONDS: found 60826 intra-atom interactions NBONDS: found 60778 intra-atom interactions NBONDS: found 60779 intra-atom interactions NBONDS: found 60796 intra-atom interactions --------------- step= 13750 at 6.87500 ps -------------------------------- | E(kin)+E(total)=860.742 E(kin)=607.063 temperature=300.825 | | Etotal =253.679 grad(E)=65.357 E(BOND)=200.244 E(ANGL)=325.840 | | E(DIHE)=0.000 E(IMPR)=86.990 E(VDW )=-281.964 E(ELEC)=-131.553 | | E(CDIH)=1.005 E(NOE )=36.123 E(PLAN)=16.994 | ------------------------------------------------------------------------------- NBONDS: found 60875 intra-atom interactions NBONDS: found 60922 intra-atom interactions NBONDS: found 60981 intra-atom interactions NBONDS: found 61057 intra-atom interactions NBONDS: found 61060 intra-atom interactions NBONDS: found 60988 intra-atom interactions NBONDS: found 60974 intra-atom interactions --------------- step= 14000 at 7.00000 ps -------------------------------- | E(kin)+E(total)=887.652 E(kin)=600.191 temperature=297.420 | | Etotal =287.460 grad(E)=67.280 E(BOND)=208.972 E(ANGL)=334.590 | | E(DIHE)=0.000 E(IMPR)=97.305 E(VDW )=-276.609 E(ELEC)=-128.384 | | E(CDIH)=0.058 E(NOE )=35.883 E(PLAN)=15.645 | ------------------------------------------------------------------------------- NBONDS: found 60874 intra-atom interactions NBONDS: found 60836 intra-atom interactions NBONDS: found 60868 intra-atom interactions NBONDS: found 60850 intra-atom interactions NBONDS: found 60817 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.44 A apart %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.50 A apart NBONDS: found 60832 intra-atom interactions NBONDS: found 60792 intra-atom interactions NBONDS: found 60771 intra-atom interactions NBONDS: found 60799 intra-atom interactions NBONDS: found 60828 intra-atom interactions --------------- step= 14250 at 7.12500 ps -------------------------------- | E(kin)+E(total)=880.213 E(kin)=592.047 temperature=293.384 | | Etotal =288.166 grad(E)=67.031 E(BOND)=193.865 E(ANGL)=343.905 | | E(DIHE)=0.000 E(IMPR)=102.131 E(VDW )=-276.044 E(ELEC)=-133.324 | | E(CDIH)=0.237 E(NOE )=40.315 E(PLAN)=17.081 | ------------------------------------------------------------------------------- NBONDS: found 60858 intra-atom interactions NBONDS: found 60898 intra-atom interactions NBONDS: found 60938 intra-atom interactions NBONDS: found 61010 intra-atom interactions NBONDS: found 61068 intra-atom interactions NBONDS: found 61106 intra-atom interactions NBONDS: found 61148 intra-atom interactions NBONDS: found 61174 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.41 A apart NBONDS: found 61205 intra-atom interactions NBONDS: found 61191 intra-atom interactions --------------- step= 14500 at 7.25000 ps -------------------------------- | E(kin)+E(total)=875.657 E(kin)=590.522 temperature=292.628 | | Etotal =285.135 grad(E)=68.051 E(BOND)=197.414 E(ANGL)=364.142 | | E(DIHE)=0.000 E(IMPR)=87.183 E(VDW )=-290.812 E(ELEC)=-129.033 | | E(CDIH)=0.490 E(NOE )=36.868 E(PLAN)=18.883 | ------------------------------------------------------------------------------- NBONDS: found 61261 intra-atom interactions NBONDS: found 61291 intra-atom interactions NBONDS: found 61428 intra-atom interactions NBONDS: found 61514 intra-atom interactions NBONDS: found 61603 intra-atom interactions NBONDS: found 61644 intra-atom interactions NBONDS: found 61757 intra-atom interactions NBONDS: found 61799 intra-atom interactions NBONDS: found 61746 intra-atom interactions --------------- step= 14750 at 7.37500 ps -------------------------------- | E(kin)+E(total)=901.790 E(kin)=614.994 temperature=304.755 | | Etotal =286.796 grad(E)=65.593 E(BOND)=201.093 E(ANGL)=354.577 | | E(DIHE)=0.000 E(IMPR)=86.549 E(VDW )=-280.678 E(ELEC)=-137.138 | | E(CDIH)=0.153 E(NOE )=46.262 E(PLAN)=15.978 | ------------------------------------------------------------------------------- NBONDS: found 61703 intra-atom interactions NBONDS: found 61545 intra-atom interactions NBONDS: found 61425 intra-atom interactions NBONDS: found 61318 intra-atom interactions NBONDS: found 61196 intra-atom interactions NBONDS: found 61179 intra-atom interactions NBONDS: found 61283 intra-atom interactions --------------- step= 15000 at 7.50000 ps -------------------------------- | E(kin)+E(total)=879.744 E(kin)=600.711 temperature=297.678 | | Etotal =279.033 grad(E)=67.359 E(BOND)=222.024 E(ANGL)=338.355 | | E(DIHE)=0.000 E(IMPR)=88.787 E(VDW )=-287.033 E(ELEC)=-129.721 | | E(CDIH)=0.130 E(NOE )=30.831 E(PLAN)=15.660 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=887.092 E(kin)=605.542 temperature=300.072 | | Etotal =281.550 grad(E)=66.800 E(BOND)=208.366 E(ANGL)=339.924 | | E(DIHE)=0.000 E(IMPR)=92.853 E(VDW )=-280.528 E(ELEC)=-132.949 | | E(CDIH)=1.073 E(NOE )=36.703 E(PLAN)=16.107 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.695 E(kin)=12.495 temperature=6.192 | | Etotal =15.433 grad(E)=1.384 E(BOND)=9.768 E(ANGL)=11.845 | | E(DIHE)=0.000 E(IMPR)=6.637 E(VDW )=4.932 E(ELEC)=4.914 | | E(CDIH)=0.833 E(NOE )=5.429 E(PLAN)=2.183 | ------------------------------------------------------------------------------- --------------- averages for last 15000 steps ----------------------------- | E(kin)+E(total)=887.612 E(kin)=605.122 temperature=299.863 | | Etotal =282.490 grad(E)=66.279 E(BOND)=210.450 E(ANGL)=342.942 | | E(DIHE)=0.000 E(IMPR)=87.589 E(VDW )=-283.985 E(ELEC)=-131.401 | | E(CDIH)=1.179 E(NOE )=39.870 E(PLAN)=15.845 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 15000 steps ----------------------- | E(kin)+E(total)=19.747 E(kin)=14.522 temperature=7.196 | | Etotal =19.123 grad(E)=1.591 E(BOND)=10.420 E(ANGL)=13.055 | | E(DIHE)=0.000 E(IMPR)=7.173 E(VDW )=7.303 E(ELEC)=7.082 | | E(CDIH)=1.035 E(NOE )=5.947 E(PLAN)=2.105 | ------------------------------------------------------------------------------- NBONDS: found 61269 intra-atom interactions NBONDS: found 61341 intra-atom interactions NBONDS: found 61423 intra-atom interactions NBONDS: found 61390 intra-atom interactions NBONDS: found 61458 intra-atom interactions NBONDS: found 61458 intra-atom interactions --------------- step= 15250 at 7.62500 ps -------------------------------- | E(kin)+E(total)=907.782 E(kin)=599.610 temperature=297.132 | | Etotal =308.173 grad(E)=68.069 E(BOND)=213.477 E(ANGL)=351.021 | | E(DIHE)=0.000 E(IMPR)=104.049 E(VDW )=-282.091 E(ELEC)=-135.531 | | E(CDIH)=1.227 E(NOE )=39.729 E(PLAN)=16.292 | ------------------------------------------------------------------------------- NBONDS: found 61428 intra-atom interactions NBONDS: found 61401 intra-atom interactions NBONDS: found 61399 intra-atom interactions NBONDS: found 61354 intra-atom interactions NBONDS: found 61348 intra-atom interactions NBONDS: found 61362 intra-atom interactions NBONDS: found 61356 intra-atom interactions --------------- step= 15500 at 7.75000 ps -------------------------------- | E(kin)+E(total)=877.942 E(kin)=602.965 temperature=298.794 | | Etotal =274.977 grad(E)=66.360 E(BOND)=221.190 E(ANGL)=340.619 | | E(DIHE)=0.000 E(IMPR)=88.526 E(VDW )=-286.756 E(ELEC)=-150.413 | | E(CDIH)=0.293 E(NOE )=46.281 E(PLAN)=15.238 | ------------------------------------------------------------------------------- NBONDS: found 61328 intra-atom interactions NBONDS: found 61340 intra-atom interactions NBONDS: found 61349 intra-atom interactions NBONDS: found 61318 intra-atom interactions NBONDS: found 61282 intra-atom interactions NBONDS: found 61255 intra-atom interactions NBONDS: found 61142 intra-atom interactions NBONDS: found 61096 intra-atom interactions --------------- step= 15750 at 7.87500 ps -------------------------------- | E(kin)+E(total)=878.097 E(kin)=618.352 temperature=306.419 | | Etotal =259.745 grad(E)=64.896 E(BOND)=208.696 E(ANGL)=325.188 | | E(DIHE)=0.000 E(IMPR)=91.629 E(VDW )=-283.547 E(ELEC)=-135.517 | | E(CDIH)=0.270 E(NOE )=38.392 E(PLAN)=14.635 | ------------------------------------------------------------------------------- NBONDS: found 61061 intra-atom interactions NBONDS: found 61064 intra-atom interactions NBONDS: found 61041 intra-atom interactions NBONDS: found 61103 intra-atom interactions NBONDS: found 61055 intra-atom interactions NBONDS: found 61106 intra-atom interactions NBONDS: found 61114 intra-atom interactions --------------- step= 16000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=875.421 E(kin)=599.703 temperature=297.178 | | Etotal =275.718 grad(E)=67.092 E(BOND)=224.993 E(ANGL)=327.708 | | E(DIHE)=0.000 E(IMPR)=83.825 E(VDW )=-281.752 E(ELEC)=-140.089 | | E(CDIH)=0.266 E(NOE )=42.248 E(PLAN)=18.518 | ------------------------------------------------------------------------------- NBONDS: found 61065 intra-atom interactions NBONDS: found 61051 intra-atom interactions NBONDS: found 61043 intra-atom interactions NBONDS: found 61016 intra-atom interactions NBONDS: found 61016 intra-atom interactions NBONDS: found 60972 intra-atom interactions NBONDS: found 60980 intra-atom interactions NBONDS: found 60909 intra-atom interactions --------------- step= 16250 at 8.12500 ps -------------------------------- | E(kin)+E(total)=875.807 E(kin)=599.634 temperature=297.144 | | Etotal =276.173 grad(E)=69.805 E(BOND)=197.504 E(ANGL)=355.357 | | E(DIHE)=0.000 E(IMPR)=98.186 E(VDW )=-280.310 E(ELEC)=-147.588 | | E(CDIH)=1.038 E(NOE )=37.802 E(PLAN)=14.185 | ------------------------------------------------------------------------------- NBONDS: found 60870 intra-atom interactions NBONDS: found 60809 intra-atom interactions NBONDS: found 60850 intra-atom interactions NBONDS: found 60826 intra-atom interactions NBONDS: found 60814 intra-atom interactions NBONDS: found 60829 intra-atom interactions NBONDS: found 60771 intra-atom interactions --------------- step= 16500 at 8.25000 ps -------------------------------- | E(kin)+E(total)=875.557 E(kin)=598.343 temperature=296.504 | | Etotal =277.214 grad(E)=68.986 E(BOND)=223.919 E(ANGL)=334.529 | | E(DIHE)=0.000 E(IMPR)=85.680 E(VDW )=-281.749 E(ELEC)=-136.035 | | E(CDIH)=1.050 E(NOE )=33.895 E(PLAN)=15.925 | ------------------------------------------------------------------------------- NBONDS: found 60782 intra-atom interactions NBONDS: found 60819 intra-atom interactions NBONDS: found 60849 intra-atom interactions NBONDS: found 60890 intra-atom interactions NBONDS: found 60989 intra-atom interactions --------------- step= 16750 at 8.37500 ps -------------------------------- | E(kin)+E(total)=881.991 E(kin)=630.828 temperature=312.602 | | Etotal =251.162 grad(E)=67.902 E(BOND)=201.396 E(ANGL)=328.949 | | E(DIHE)=0.000 E(IMPR)=87.167 E(VDW )=-284.535 E(ELEC)=-138.900 | | E(CDIH)=0.882 E(NOE )=42.697 E(PLAN)=13.506 | ------------------------------------------------------------------------------- NBONDS: found 60990 intra-atom interactions NBONDS: found 60964 intra-atom interactions NBONDS: found 60926 intra-atom interactions NBONDS: found 60948 intra-atom interactions NBONDS: found 60936 intra-atom interactions NBONDS: found 60972 intra-atom interactions NBONDS: found 61061 intra-atom interactions --------------- step= 17000 at 8.50000 ps -------------------------------- | E(kin)+E(total)=894.340 E(kin)=594.467 temperature=294.583 | | Etotal =299.873 grad(E)=70.064 E(BOND)=211.009 E(ANGL)=372.516 | | E(DIHE)=0.000 E(IMPR)=90.504 E(VDW )=-287.725 E(ELEC)=-139.331 | | E(CDIH)=0.277 E(NOE )=36.872 E(PLAN)=15.750 | ------------------------------------------------------------------------------- %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.47 A apart NBONDS: found 61096 intra-atom interactions NBONDS: found 61158 intra-atom interactions NBONDS: found 61203 intra-atom interactions NBONDS: found 61215 intra-atom interactions NBONDS: found 61225 intra-atom interactions NBONDS: found 61279 intra-atom interactions NBONDS: found 61249 intra-atom interactions NBONDS: found 61247 intra-atom interactions --------------- step= 17250 at 8.62500 ps -------------------------------- | E(kin)+E(total)=886.458 E(kin)=616.634 temperature=305.568 | | Etotal =269.824 grad(E)=69.623 E(BOND)=204.943 E(ANGL)=351.681 | | E(DIHE)=0.000 E(IMPR)=81.840 E(VDW )=-282.451 E(ELEC)=-132.420 | | E(CDIH)=1.412 E(NOE )=29.304 E(PLAN)=15.516 | ------------------------------------------------------------------------------- NBONDS: found 60980 intra-atom interactions NBONDS: found 60918 intra-atom interactions NBONDS: found 60885 intra-atom interactions NBONDS: found 60823 intra-atom interactions NBONDS: found 60788 intra-atom interactions NBONDS: found 60792 intra-atom interactions --------------- step= 17500 at 8.75000 ps -------------------------------- | E(kin)+E(total)=894.136 E(kin)=601.098 temperature=297.869 | | Etotal =293.038 grad(E)=67.135 E(BOND)=223.541 E(ANGL)=344.207 | | E(DIHE)=0.000 E(IMPR)=89.004 E(VDW )=-283.142 E(ELEC)=-128.400 | | E(CDIH)=0.132 E(NOE )=33.252 E(PLAN)=14.445 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=885.044 E(kin)=605.432 temperature=300.017 | | Etotal =279.612 grad(E)=67.806 E(BOND)=213.824 E(ANGL)=345.337 | | E(DIHE)=0.000 E(IMPR)=89.036 E(VDW )=-282.876 E(ELEC)=-138.933 | | E(CDIH)=1.162 E(NOE )=36.627 E(PLAN)=15.435 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.569 E(kin)=13.132 temperature=6.507 | | Etotal =15.257 grad(E)=1.428 E(BOND)=10.049 E(ANGL)=11.301 | | E(DIHE)=0.000 E(IMPR)=6.756 E(VDW )=4.111 E(ELEC)=5.703 | | E(CDIH)=0.987 E(NOE )=4.684 E(PLAN)=1.531 | ------------------------------------------------------------------------------- --------------- averages for last 17500 steps ----------------------------- | E(kin)+E(total)=887.245 E(kin)=605.166 temperature=299.885 | | Etotal =282.079 grad(E)=66.498 E(BOND)=210.932 E(ANGL)=343.284 | | E(DIHE)=0.000 E(IMPR)=87.796 E(VDW )=-283.826 E(ELEC)=-132.477 | | E(CDIH)=1.176 E(NOE )=39.407 E(PLAN)=15.787 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 17500 steps ----------------------- | E(kin)+E(total)=18.589 E(kin)=14.332 temperature=7.102 | | Etotal =18.647 grad(E)=1.658 E(BOND)=10.435 E(ANGL)=12.846 | | E(DIHE)=0.000 E(IMPR)=7.133 E(VDW )=6.948 E(ELEC)=7.388 | | E(CDIH)=1.028 E(NOE )=5.894 E(PLAN)=2.038 | ------------------------------------------------------------------------------- NBONDS: found 60823 intra-atom interactions NBONDS: found 60920 intra-atom interactions NBONDS: found 60994 intra-atom interactions NBONDS: found 60985 intra-atom interactions NBONDS: found 61053 intra-atom interactions NBONDS: found 61001 intra-atom interactions NBONDS: found 60961 intra-atom interactions --------------- step= 17750 at 8.87500 ps -------------------------------- | E(kin)+E(total)=892.873 E(kin)=608.606 temperature=301.590 | | Etotal =284.267 grad(E)=69.163 E(BOND)=209.534 E(ANGL)=341.075 | | E(DIHE)=0.000 E(IMPR)=94.158 E(VDW )=-277.205 E(ELEC)=-142.841 | | E(CDIH)=0.422 E(NOE )=43.760 E(PLAN)=15.365 | ------------------------------------------------------------------------------- NBONDS: found 60944 intra-atom interactions NBONDS: found 60864 intra-atom interactions NBONDS: found 60842 intra-atom interactions NBONDS: found 60749 intra-atom interactions NBONDS: found 60713 intra-atom interactions NBONDS: found 60640 intra-atom interactions NBONDS: found 60618 intra-atom interactions NBONDS: found 60629 intra-atom interactions --------------- step= 18000 at 9.00000 ps -------------------------------- | E(kin)+E(total)=892.116 E(kin)=598.096 temperature=296.382 | | Etotal =294.020 grad(E)=67.746 E(BOND)=216.430 E(ANGL)=359.190 | | E(DIHE)=0.000 E(IMPR)=85.379 E(VDW )=-281.398 E(ELEC)=-146.516 | | E(CDIH)=1.145 E(NOE )=43.140 E(PLAN)=16.649 | ------------------------------------------------------------------------------- NBONDS: found 60613 intra-atom interactions NBONDS: found 60660 intra-atom interactions NBONDS: found 60725 intra-atom interactions NBONDS: found 60730 intra-atom interactions --------------- step= 18250 at 9.12500 ps -------------------------------- | E(kin)+E(total)=901.299 E(kin)=610.075 temperature=302.318 | | Etotal =291.224 grad(E)=67.701 E(BOND)=216.792 E(ANGL)=348.779 | | E(DIHE)=0.000 E(IMPR)=87.499 E(VDW )=-280.019 E(ELEC)=-133.109 | | E(CDIH)=1.001 E(NOE )=36.003 E(PLAN)=14.278 | ------------------------------------------------------------------------------- NBONDS: found 60747 intra-atom interactions NBONDS: found 60743 intra-atom interactions NBONDS: found 60785 intra-atom interactions NBONDS: found 60784 intra-atom interactions NBONDS: found 60822 intra-atom interactions NBONDS: found 60771 intra-atom interactions NBONDS: found 60770 intra-atom interactions NBONDS: found 60772 intra-atom interactions --------------- step= 18500 at 9.25000 ps -------------------------------- | E(kin)+E(total)=889.877 E(kin)=604.177 temperature=299.395 | | Etotal =285.700 grad(E)=67.413 E(BOND)=212.745 E(ANGL)=335.883 | | E(DIHE)=0.000 E(IMPR)=95.677 E(VDW )=-285.811 E(ELEC)=-137.759 | | E(CDIH)=1.424 E(NOE )=48.538 E(PLAN)=15.003 | ------------------------------------------------------------------------------- NBONDS: found 60729 intra-atom interactions NBONDS: found 60726 intra-atom interactions NBONDS: found 60770 intra-atom interactions NBONDS: found 60756 intra-atom interactions NBONDS: found 60818 intra-atom interactions NBONDS: found 60823 intra-atom interactions NBONDS: found 60901 intra-atom interactions --------------- step= 18750 at 9.37500 ps -------------------------------- | E(kin)+E(total)=876.383 E(kin)=618.031 temperature=306.260 | | Etotal =258.353 grad(E)=64.661 E(BOND)=209.869 E(ANGL)=337.227 | | E(DIHE)=0.000 E(IMPR)=80.223 E(VDW )=-283.525 E(ELEC)=-129.539 | | E(CDIH)=0.334 E(NOE )=30.214 E(PLAN)=13.549 | ------------------------------------------------------------------------------- NBONDS: found 61036 intra-atom interactions NBONDS: found 61149 intra-atom interactions NBONDS: found 61126 intra-atom interactions NBONDS: found 61171 intra-atom interactions NBONDS: found 61187 intra-atom interactions %atoms "A -10 -CYT -O5' " and "A -10 -CYT -H6 " only 1.50 A apart NBONDS: found 61205 intra-atom interactions %atoms "A -10 -CYT -O5' " and "A -10 -CYT -H6 " only 1.50 A apart NBONDS: found 61216 intra-atom interactions --------------- step= 19000 at 9.50000 ps -------------------------------- | E(kin)+E(total)=884.310 E(kin)=591.989 temperature=293.356 | | Etotal =292.321 grad(E)=70.582 E(BOND)=220.949 E(ANGL)=363.692 | | E(DIHE)=0.000 E(IMPR)=85.008 E(VDW )=-285.673 E(ELEC)=-145.191 | | E(CDIH)=2.644 E(NOE )=36.975 E(PLAN)=13.916 | ------------------------------------------------------------------------------- NBONDS: found 61221 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.45 A apart NBONDS: found 61247 intra-atom interactions %atoms "A -10 -CYT -O5' " and "A -10 -CYT -H6 " only 1.48 A apart NBONDS: found 61271 intra-atom interactions %atoms "A -10 -CYT -O5' " and "A -10 -CYT -H6 " only 1.43 A apart NBONDS: found 61275 intra-atom interactions %atoms "A -10 -CYT -O5' " and "A -10 -CYT -H6 " only 1.47 A apart NBONDS: found 61345 intra-atom interactions NBONDS: found 61321 intra-atom interactions NBONDS: found 61321 intra-atom interactions NBONDS: found 61334 intra-atom interactions --------------- step= 19250 at 9.62500 ps -------------------------------- | E(kin)+E(total)=891.606 E(kin)=589.642 temperature=292.193 | | Etotal =301.964 grad(E)=68.684 E(BOND)=231.028 E(ANGL)=355.728 | | E(DIHE)=0.000 E(IMPR)=87.616 E(VDW )=-281.700 E(ELEC)=-141.640 | | E(CDIH)=1.185 E(NOE )=32.857 E(PLAN)=16.891 | ------------------------------------------------------------------------------- NBONDS: found 61373 intra-atom interactions NBONDS: found 61362 intra-atom interactions NBONDS: found 61314 intra-atom interactions NBONDS: found 61264 intra-atom interactions NBONDS: found 61243 intra-atom interactions NBONDS: found 61264 intra-atom interactions NBONDS: found 61276 intra-atom interactions NBONDS: found 61239 intra-atom interactions --------------- step= 19500 at 9.75000 ps -------------------------------- | E(kin)+E(total)=882.292 E(kin)=593.484 temperature=294.096 | | Etotal =288.809 grad(E)=68.333 E(BOND)=220.577 E(ANGL)=358.027 | | E(DIHE)=0.000 E(IMPR)=92.382 E(VDW )=-277.150 E(ELEC)=-148.630 | | E(CDIH)=0.776 E(NOE )=28.623 E(PLAN)=14.204 | ------------------------------------------------------------------------------- NBONDS: found 61183 intra-atom interactions NBONDS: found 61193 intra-atom interactions NBONDS: found 61195 intra-atom interactions NBONDS: found 61186 intra-atom interactions NBONDS: found 61197 intra-atom interactions NBONDS: found 61225 intra-atom interactions NBONDS: found 61307 intra-atom interactions --------------- step= 19750 at 9.87500 ps -------------------------------- | E(kin)+E(total)=878.603 E(kin)=631.610 temperature=312.989 | | Etotal =246.992 grad(E)=66.711 E(BOND)=210.015 E(ANGL)=346.350 | | E(DIHE)=0.000 E(IMPR)=70.357 E(VDW )=-293.953 E(ELEC)=-142.230 | | E(CDIH)=2.415 E(NOE )=39.385 E(PLAN)=14.653 | ------------------------------------------------------------------------------- NBONDS: found 61371 intra-atom interactions NBONDS: found 61375 intra-atom interactions NBONDS: found 61397 intra-atom interactions NBONDS: found 61459 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.50 A apart NBONDS: found 61592 intra-atom interactions NBONDS: found 61730 intra-atom interactions NBONDS: found 61697 intra-atom interactions --------------- step= 20000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=885.925 E(kin)=625.558 temperature=309.990 | | Etotal =260.367 grad(E)=68.398 E(BOND)=222.427 E(ANGL)=331.750 | | E(DIHE)=0.000 E(IMPR)=89.840 E(VDW )=-288.606 E(ELEC)=-141.310 | | E(CDIH)=2.057 E(NOE )=29.982 E(PLAN)=14.227 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=887.579 E(kin)=605.529 temperature=300.065 | | Etotal =282.049 grad(E)=67.771 E(BOND)=214.934 E(ANGL)=349.366 | | E(DIHE)=0.000 E(IMPR)=88.204 E(VDW )=-285.332 E(ELEC)=-139.510 | | E(CDIH)=1.125 E(NOE )=37.932 E(PLAN)=15.332 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=7.349 E(kin)=12.194 temperature=6.043 | | Etotal =13.811 grad(E)=1.451 E(BOND)=9.567 E(ANGL)=11.964 | | E(DIHE)=0.000 E(IMPR)=5.975 E(VDW )=4.253 E(ELEC)=5.131 | | E(CDIH)=0.928 E(NOE )=5.465 E(PLAN)=1.713 | ------------------------------------------------------------------------------- --------------- averages for last 20000 steps ----------------------------- | E(kin)+E(total)=887.287 E(kin)=605.212 temperature=299.908 | | Etotal =282.075 grad(E)=66.657 E(BOND)=211.432 E(ANGL)=344.044 | | E(DIHE)=0.000 E(IMPR)=87.847 E(VDW )=-284.015 E(ELEC)=-133.356 | | E(CDIH)=1.170 E(NOE )=39.223 E(PLAN)=15.730 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 20000 steps ----------------------- | E(kin)+E(total)=17.581 E(kin)=14.083 temperature=6.979 | | Etotal =18.113 grad(E)=1.687 E(BOND)=10.415 E(ANGL)=12.897 | | E(DIHE)=0.000 E(IMPR)=7.000 E(VDW )=6.689 E(ELEC)=7.514 | | E(CDIH)=1.016 E(NOE )=5.862 E(PLAN)=2.006 | ------------------------------------------------------------------------------- NBONDS: found 61785 intra-atom interactions NBONDS: found 61818 intra-atom interactions NBONDS: found 61896 intra-atom interactions NBONDS: found 61914 intra-atom interactions NBONDS: found 61907 intra-atom interactions NBONDS: found 61920 intra-atom interactions NBONDS: found 61959 intra-atom interactions NBONDS: found 61916 intra-atom interactions NBONDS: found 61827 intra-atom interactions --------------- step= 20250 at 10.12500 ps -------------------------------- | E(kin)+E(total)=887.909 E(kin)=618.252 temperature=306.370 | | Etotal =269.657 grad(E)=68.626 E(BOND)=204.445 E(ANGL)=362.574 | | E(DIHE)=0.000 E(IMPR)=96.879 E(VDW )=-292.731 E(ELEC)=-150.932 | | E(CDIH)=1.273 E(NOE )=35.670 E(PLAN)=12.479 | ------------------------------------------------------------------------------- NBONDS: found 61755 intra-atom interactions NBONDS: found 61691 intra-atom interactions NBONDS: found 61663 intra-atom interactions NBONDS: found 61653 intra-atom interactions NBONDS: found 61619 intra-atom interactions NBONDS: found 61560 intra-atom interactions NBONDS: found 61552 intra-atom interactions NBONDS: found 61583 intra-atom interactions NBONDS: found 61578 intra-atom interactions --------------- step= 20500 at 10.25000 ps -------------------------------- | E(kin)+E(total)=888.925 E(kin)=614.267 temperature=304.395 | | Etotal =274.657 grad(E)=68.162 E(BOND)=223.009 E(ANGL)=348.524 | | E(DIHE)=0.000 E(IMPR)=90.544 E(VDW )=-288.787 E(ELEC)=-142.537 | | E(CDIH)=1.500 E(NOE )=26.479 E(PLAN)=15.926 | ------------------------------------------------------------------------------- NBONDS: found 61640 intra-atom interactions NBONDS: found 61586 intra-atom interactions NBONDS: found 61568 intra-atom interactions NBONDS: found 61544 intra-atom interactions NBONDS: found 61530 intra-atom interactions NBONDS: found 61545 intra-atom interactions NBONDS: found 61572 intra-atom interactions NBONDS: found 61538 intra-atom interactions --------------- step= 20750 at 10.37500 ps -------------------------------- | E(kin)+E(total)=888.971 E(kin)=613.949 temperature=304.238 | | Etotal =275.022 grad(E)=68.428 E(BOND)=206.601 E(ANGL)=351.478 | | E(DIHE)=0.000 E(IMPR)=96.819 E(VDW )=-289.437 E(ELEC)=-143.015 | | E(CDIH)=1.153 E(NOE )=35.348 E(PLAN)=16.076 | ------------------------------------------------------------------------------- NBONDS: found 61602 intra-atom interactions NBONDS: found 61654 intra-atom interactions NBONDS: found 61676 intra-atom interactions NBONDS: found 61733 intra-atom interactions NBONDS: found 61789 intra-atom interactions NBONDS: found 61841 intra-atom interactions NBONDS: found 61923 intra-atom interactions --------------- step= 21000 at 10.50000 ps -------------------------------- | E(kin)+E(total)=892.126 E(kin)=601.078 temperature=297.859 | | Etotal =291.049 grad(E)=69.375 E(BOND)=220.354 E(ANGL)=360.226 | | E(DIHE)=0.000 E(IMPR)=92.487 E(VDW )=-289.455 E(ELEC)=-142.707 | | E(CDIH)=1.365 E(NOE )=35.452 E(PLAN)=13.326 | ------------------------------------------------------------------------------- NBONDS: found 61984 intra-atom interactions NBONDS: found 62060 intra-atom interactions NBONDS: found 62088 intra-atom interactions NBONDS: found 62152 intra-atom interactions NBONDS: found 62174 intra-atom interactions NBONDS: found 62208 intra-atom interactions NBONDS: found 62261 intra-atom interactions --------------- step= 21250 at 10.62500 ps -------------------------------- | E(kin)+E(total)=890.823 E(kin)=606.036 temperature=300.316 | | Etotal =284.787 grad(E)=68.796 E(BOND)=228.181 E(ANGL)=343.409 | | E(DIHE)=0.000 E(IMPR)=89.210 E(VDW )=-282.413 E(ELEC)=-136.040 | | E(CDIH)=0.935 E(NOE )=28.125 E(PLAN)=13.380 | ------------------------------------------------------------------------------- NBONDS: found 62249 intra-atom interactions NBONDS: found 62185 intra-atom interactions NBONDS: found 62181 intra-atom interactions NBONDS: found 62120 intra-atom interactions NBONDS: found 61956 intra-atom interactions NBONDS: found 61846 intra-atom interactions NBONDS: found 61758 intra-atom interactions --------------- step= 21500 at 10.75000 ps -------------------------------- | E(kin)+E(total)=899.578 E(kin)=583.837 temperature=289.316 | | Etotal =315.742 grad(E)=70.976 E(BOND)=236.431 E(ANGL)=357.308 | | E(DIHE)=0.000 E(IMPR)=89.282 E(VDW )=-295.169 E(ELEC)=-130.189 | | E(CDIH)=0.114 E(NOE )=44.405 E(PLAN)=13.559 | ------------------------------------------------------------------------------- NBONDS: found 61743 intra-atom interactions NBONDS: found 61685 intra-atom interactions NBONDS: found 61718 intra-atom interactions NBONDS: found 61723 intra-atom interactions NBONDS: found 61725 intra-atom interactions NBONDS: found 61703 intra-atom interactions --------------- step= 21750 at 10.87500 ps -------------------------------- | E(kin)+E(total)=895.147 E(kin)=628.804 temperature=311.599 | | Etotal =266.343 grad(E)=65.668 E(BOND)=223.131 E(ANGL)=342.444 | | E(DIHE)=0.000 E(IMPR)=84.884 E(VDW )=-293.642 E(ELEC)=-146.349 | | E(CDIH)=0.097 E(NOE )=38.503 E(PLAN)=17.276 | ------------------------------------------------------------------------------- NBONDS: found 61705 intra-atom interactions NBONDS: found 61618 intra-atom interactions NBONDS: found 61651 intra-atom interactions NBONDS: found 61610 intra-atom interactions NBONDS: found 61586 intra-atom interactions NBONDS: found 61609 intra-atom interactions NBONDS: found 61655 intra-atom interactions --------------- step= 22000 at 11.00000 ps -------------------------------- | E(kin)+E(total)=873.949 E(kin)=600.162 temperature=297.405 | | Etotal =273.788 grad(E)=69.130 E(BOND)=216.799 E(ANGL)=337.786 | | E(DIHE)=0.000 E(IMPR)=98.528 E(VDW )=-287.265 E(ELEC)=-150.650 | | E(CDIH)=2.724 E(NOE )=43.966 E(PLAN)=11.899 | ------------------------------------------------------------------------------- NBONDS: found 61679 intra-atom interactions NBONDS: found 61683 intra-atom interactions NBONDS: found 61673 intra-atom interactions NBONDS: found 61700 intra-atom interactions NBONDS: found 61715 intra-atom interactions NBONDS: found 61657 intra-atom interactions --------------- step= 22250 at 11.12500 ps -------------------------------- | E(kin)+E(total)=892.217 E(kin)=612.597 temperature=303.568 | | Etotal =279.619 grad(E)=70.810 E(BOND)=207.470 E(ANGL)=372.880 | | E(DIHE)=0.000 E(IMPR)=92.770 E(VDW )=-289.559 E(ELEC)=-145.339 | | E(CDIH)=1.516 E(NOE )=29.138 E(PLAN)=10.745 | ------------------------------------------------------------------------------- %atoms "A -10 -CYT -O5' " and "A -10 -CYT -H6 " only 1.48 A apart NBONDS: found 61593 intra-atom interactions %atoms "A -10 -CYT -O5' " and "A -10 -CYT -H6 " only 1.42 A apart NBONDS: found 61542 intra-atom interactions %atoms "A -10 -CYT -O5' " and "A -10 -CYT -H6 " only 1.43 A apart NBONDS: found 61465 intra-atom interactions %atoms "A -10 -CYT -O5' " and "A -10 -CYT -H6 " only 1.48 A apart NBONDS: found 61467 intra-atom interactions %atoms "A -10 -CYT -O5' " and "A -10 -CYT -H6 " only 1.48 A apart NBONDS: found 61471 intra-atom interactions NBONDS: found 61448 intra-atom interactions NBONDS: found 61410 intra-atom interactions NBONDS: found 61371 intra-atom interactions --------------- step= 22500 at 11.25000 ps -------------------------------- | E(kin)+E(total)=893.467 E(kin)=619.392 temperature=306.935 | | Etotal =274.074 grad(E)=67.326 E(BOND)=203.302 E(ANGL)=350.522 | | E(DIHE)=0.000 E(IMPR)=95.937 E(VDW )=-284.801 E(ELEC)=-140.459 | | E(CDIH)=0.981 E(NOE )=35.393 E(PLAN)=13.199 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=889.536 E(kin)=605.459 temperature=300.030 | | Etotal =284.077 grad(E)=69.120 E(BOND)=216.124 E(ANGL)=353.564 | | E(DIHE)=0.000 E(IMPR)=91.979 E(VDW )=-289.203 E(ELEC)=-141.941 | | E(CDIH)=1.287 E(NOE )=37.559 E(PLAN)=14.708 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.174 E(kin)=12.743 temperature=6.315 | | Etotal =14.709 grad(E)=1.409 E(BOND)=9.788 E(ANGL)=11.196 | | E(DIHE)=0.000 E(IMPR)=6.046 E(VDW )=4.163 E(ELEC)=4.905 | | E(CDIH)=0.982 E(NOE )=4.845 E(PLAN)=1.721 | ------------------------------------------------------------------------------- --------------- averages for last 22500 steps ----------------------------- | E(kin)+E(total)=887.536 E(kin)=605.239 temperature=299.921 | | Etotal =282.297 grad(E)=66.931 E(BOND)=211.954 E(ANGL)=345.102 | | E(DIHE)=0.000 E(IMPR)=88.306 E(VDW )=-284.591 E(ELEC)=-134.310 | | E(CDIH)=1.183 E(NOE )=39.038 E(PLAN)=15.616 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 22500 steps ----------------------- | E(kin)+E(total)=16.813 E(kin)=13.940 temperature=6.908 | | Etotal =17.778 grad(E)=1.830 E(BOND)=10.452 E(ANGL)=13.066 | | E(DIHE)=0.000 E(IMPR)=7.022 E(VDW )=6.660 E(ELEC)=7.755 | | E(CDIH)=1.013 E(NOE )=5.782 E(PLAN)=2.002 | ------------------------------------------------------------------------------- NBONDS: found 61359 intra-atom interactions NBONDS: found 61306 intra-atom interactions NBONDS: found 61169 intra-atom interactions NBONDS: found 61114 intra-atom interactions NBONDS: found 61129 intra-atom interactions NBONDS: found 61062 intra-atom interactions --------------- step= 22750 at 11.37500 ps -------------------------------- | E(kin)+E(total)=886.447 E(kin)=599.902 temperature=297.277 | | Etotal =286.545 grad(E)=71.473 E(BOND)=217.958 E(ANGL)=347.717 | | E(DIHE)=0.000 E(IMPR)=100.047 E(VDW )=-289.892 E(ELEC)=-136.893 | | E(CDIH)=0.338 E(NOE )=34.808 E(PLAN)=12.461 | ------------------------------------------------------------------------------- NBONDS: found 61078 intra-atom interactions NBONDS: found 61118 intra-atom interactions NBONDS: found 61143 intra-atom interactions NBONDS: found 61138 intra-atom interactions NBONDS: found 61065 intra-atom interactions --------------- step= 23000 at 11.50000 ps -------------------------------- | E(kin)+E(total)=891.065 E(kin)=599.837 temperature=297.245 | | Etotal =291.227 grad(E)=69.493 E(BOND)=198.186 E(ANGL)=368.270 | | E(DIHE)=0.000 E(IMPR)=97.673 E(VDW )=-287.856 E(ELEC)=-145.566 | | E(CDIH)=1.055 E(NOE )=40.645 E(PLAN)=18.820 | ------------------------------------------------------------------------------- NBONDS: found 60997 intra-atom interactions NBONDS: found 60997 intra-atom interactions NBONDS: found 61018 intra-atom interactions NBONDS: found 61026 intra-atom interactions NBONDS: found 60999 intra-atom interactions --------------- step= 23250 at 11.62500 ps -------------------------------- | E(kin)+E(total)=870.985 E(kin)=607.102 temperature=300.845 | | Etotal =263.883 grad(E)=66.519 E(BOND)=205.451 E(ANGL)=357.744 | | E(DIHE)=0.000 E(IMPR)=86.339 E(VDW )=-288.953 E(ELEC)=-146.122 | | E(CDIH)=1.058 E(NOE )=31.803 E(PLAN)=16.563 | ------------------------------------------------------------------------------- NBONDS: found 60955 intra-atom interactions NBONDS: found 60936 intra-atom interactions NBONDS: found 60903 intra-atom interactions NBONDS: found 60878 intra-atom interactions NBONDS: found 60849 intra-atom interactions NBONDS: found 60868 intra-atom interactions --------------- step= 23500 at 11.75000 ps -------------------------------- | E(kin)+E(total)=904.594 E(kin)=613.812 temperature=304.169 | | Etotal =290.782 grad(E)=68.524 E(BOND)=239.620 E(ANGL)=334.616 | | E(DIHE)=0.000 E(IMPR)=77.410 E(VDW )=-278.599 E(ELEC)=-136.551 | | E(CDIH)=2.979 E(NOE )=35.222 E(PLAN)=16.085 | ------------------------------------------------------------------------------- NBONDS: found 60876 intra-atom interactions NBONDS: found 60856 intra-atom interactions NBONDS: found 60857 intra-atom interactions NBONDS: found 60848 intra-atom interactions NBONDS: found 60831 intra-atom interactions NBONDS: found 60818 intra-atom interactions NBONDS: found 60838 intra-atom interactions --------------- step= 23750 at 11.87500 ps -------------------------------- | E(kin)+E(total)=887.840 E(kin)=598.492 temperature=296.578 | | Etotal =289.348 grad(E)=69.025 E(BOND)=237.724 E(ANGL)=334.383 | | E(DIHE)=0.000 E(IMPR)=83.268 E(VDW )=-280.647 E(ELEC)=-136.371 | | E(CDIH)=0.279 E(NOE )=35.434 E(PLAN)=15.280 | ------------------------------------------------------------------------------- NBONDS: found 60892 intra-atom interactions NBONDS: found 60913 intra-atom interactions NBONDS: found 60930 intra-atom interactions NBONDS: found 60912 intra-atom interactions NBONDS: found 60902 intra-atom interactions --------------- step= 24000 at 12.00000 ps -------------------------------- | E(kin)+E(total)=889.917 E(kin)=586.714 temperature=290.742 | | Etotal =303.202 grad(E)=69.928 E(BOND)=211.515 E(ANGL)=355.082 | | E(DIHE)=0.000 E(IMPR)=92.873 E(VDW )=-287.080 E(ELEC)=-138.263 | | E(CDIH)=4.092 E(NOE )=47.239 E(PLAN)=17.745 | ------------------------------------------------------------------------------- NBONDS: found 60809 intra-atom interactions NBONDS: found 60719 intra-atom interactions NBONDS: found 60578 intra-atom interactions NBONDS: found 60396 intra-atom interactions NBONDS: found 60189 intra-atom interactions --------------- step= 24250 at 12.12500 ps -------------------------------- | E(kin)+E(total)=901.194 E(kin)=590.637 temperature=292.686 | | Etotal =310.557 grad(E)=69.087 E(BOND)=237.177 E(ANGL)=358.237 | | E(DIHE)=0.000 E(IMPR)=84.212 E(VDW )=-291.474 E(ELEC)=-136.486 | | E(CDIH)=1.039 E(NOE )=41.474 E(PLAN)=16.378 | ------------------------------------------------------------------------------- NBONDS: found 60179 intra-atom interactions NBONDS: found 60281 intra-atom interactions NBONDS: found 60396 intra-atom interactions NBONDS: found 60471 intra-atom interactions NBONDS: found 60684 intra-atom interactions --------------- step= 24500 at 12.25000 ps -------------------------------- | E(kin)+E(total)=873.742 E(kin)=601.789 temperature=298.212 | | Etotal =271.954 grad(E)=68.011 E(BOND)=208.403 E(ANGL)=353.668 | | E(DIHE)=0.000 E(IMPR)=90.384 E(VDW )=-281.442 E(ELEC)=-144.840 | | E(CDIH)=0.905 E(NOE )=29.709 E(PLAN)=15.167 | ------------------------------------------------------------------------------- NBONDS: found 60824 intra-atom interactions NBONDS: found 61028 intra-atom interactions NBONDS: found 61155 intra-atom interactions NBONDS: found 61211 intra-atom interactions NBONDS: found 61365 intra-atom interactions NBONDS: found 61377 intra-atom interactions --------------- step= 24750 at 12.37500 ps -------------------------------- | E(kin)+E(total)=889.087 E(kin)=595.269 temperature=294.981 | | Etotal =293.818 grad(E)=71.120 E(BOND)=231.651 E(ANGL)=334.276 | | E(DIHE)=0.000 E(IMPR)=95.726 E(VDW )=-284.371 E(ELEC)=-137.890 | | E(CDIH)=3.817 E(NOE )=36.368 E(PLAN)=14.241 | ------------------------------------------------------------------------------- NBONDS: found 61360 intra-atom interactions NBONDS: found 61348 intra-atom interactions NBONDS: found 61209 intra-atom interactions NBONDS: found 61162 intra-atom interactions NBONDS: found 61097 intra-atom interactions NBONDS: found 61084 intra-atom interactions --------------- step= 25000 at 12.50000 ps -------------------------------- | E(kin)+E(total)=881.330 E(kin)=602.651 temperature=298.639 | | Etotal =278.679 grad(E)=68.620 E(BOND)=221.412 E(ANGL)=347.090 | | E(DIHE)=0.000 E(IMPR)=82.183 E(VDW )=-292.680 E(ELEC)=-133.789 | | E(CDIH)=2.105 E(NOE )=41.285 E(PLAN)=11.073 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=887.760 E(kin)=605.538 temperature=300.069 | | Etotal =282.223 grad(E)=68.952 E(BOND)=217.593 E(ANGL)=347.292 | | E(DIHE)=0.000 E(IMPR)=89.007 E(VDW )=-284.067 E(ELEC)=-140.552 | | E(CDIH)=1.377 E(NOE )=35.945 E(PLAN)=15.628 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.615 E(kin)=12.885 temperature=6.385 | | Etotal =15.130 grad(E)=1.514 E(BOND)=10.247 E(ANGL)=12.233 | | E(DIHE)=0.000 E(IMPR)=6.246 E(VDW )=4.604 E(ELEC)=4.616 | | E(CDIH)=1.078 E(NOE )=5.186 E(PLAN)=1.892 | ------------------------------------------------------------------------------- --------------- averages for last 25000 steps ----------------------------- | E(kin)+E(total)=887.559 E(kin)=605.269 temperature=299.936 | | Etotal =282.290 grad(E)=67.133 E(BOND)=212.518 E(ANGL)=345.321 | | E(DIHE)=0.000 E(IMPR)=88.376 E(VDW )=-284.539 E(ELEC)=-134.934 | | E(CDIH)=1.202 E(NOE )=38.728 E(PLAN)=15.617 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 25000 steps ----------------------- | E(kin)+E(total)=16.182 E(kin)=13.839 temperature=6.858 | | Etotal =17.532 grad(E)=1.900 E(BOND)=10.568 E(ANGL)=13.002 | | E(DIHE)=0.000 E(IMPR)=6.951 E(VDW )=6.486 E(ELEC)=7.731 | | E(CDIH)=1.021 E(NOE )=5.800 E(PLAN)=1.992 | ------------------------------------------------------------------------------- NBONDS: found 61100 intra-atom interactions NBONDS: found 61110 intra-atom interactions NBONDS: found 61167 intra-atom interactions NBONDS: found 61168 intra-atom interactions NBONDS: found 61214 intra-atom interactions NBONDS: found 61226 intra-atom interactions NBONDS: found 61180 intra-atom interactions --------------- step= 25250 at 12.62500 ps -------------------------------- | E(kin)+E(total)=888.411 E(kin)=608.988 temperature=301.779 | | Etotal =279.423 grad(E)=68.395 E(BOND)=217.895 E(ANGL)=343.479 | | E(DIHE)=0.000 E(IMPR)=96.351 E(VDW )=-289.612 E(ELEC)=-141.768 | | E(CDIH)=1.076 E(NOE )=41.380 E(PLAN)=10.621 | ------------------------------------------------------------------------------- NBONDS: found 60970 intra-atom interactions NBONDS: found 60811 intra-atom interactions NBONDS: found 60780 intra-atom interactions NBONDS: found 60700 intra-atom interactions NBONDS: found 60727 intra-atom interactions NBONDS: found 60742 intra-atom interactions --------------- step= 25500 at 12.75000 ps -------------------------------- | E(kin)+E(total)=899.962 E(kin)=589.873 temperature=292.307 | | Etotal =310.089 grad(E)=68.663 E(BOND)=226.042 E(ANGL)=352.704 | | E(DIHE)=0.000 E(IMPR)=96.728 E(VDW )=-287.866 E(ELEC)=-140.215 | | E(CDIH)=0.595 E(NOE )=43.164 E(PLAN)=18.937 | ------------------------------------------------------------------------------- NBONDS: found 60819 intra-atom interactions NBONDS: found 60843 intra-atom interactions NBONDS: found 60875 intra-atom interactions NBONDS: found 60892 intra-atom interactions NBONDS: found 60917 intra-atom interactions NBONDS: found 60936 intra-atom interactions NBONDS: found 60954 intra-atom interactions --------------- step= 25750 at 12.87500 ps -------------------------------- | E(kin)+E(total)=877.574 E(kin)=616.776 temperature=305.639 | | Etotal =260.797 grad(E)=66.936 E(BOND)=203.970 E(ANGL)=344.036 | | E(DIHE)=0.000 E(IMPR)=86.030 E(VDW )=-278.877 E(ELEC)=-138.543 | | E(CDIH)=1.154 E(NOE )=27.243 E(PLAN)=15.785 | ------------------------------------------------------------------------------- NBONDS: found 60939 intra-atom interactions NBONDS: found 60981 intra-atom interactions NBONDS: found 60960 intra-atom interactions NBONDS: found 60909 intra-atom interactions NBONDS: found 60964 intra-atom interactions NBONDS: found 60959 intra-atom interactions NBONDS: found 60936 intra-atom interactions --------------- step= 26000 at 13.00000 ps -------------------------------- | E(kin)+E(total)=886.232 E(kin)=614.703 temperature=304.611 | | Etotal =271.528 grad(E)=65.466 E(BOND)=202.413 E(ANGL)=341.572 | | E(DIHE)=0.000 E(IMPR)=89.665 E(VDW )=-277.154 E(ELEC)=-142.651 | | E(CDIH)=0.729 E(NOE )=40.983 E(PLAN)=15.971 | ------------------------------------------------------------------------------- NBONDS: found 60975 intra-atom interactions NBONDS: found 61031 intra-atom interactions NBONDS: found 60970 intra-atom interactions NBONDS: found 60932 intra-atom interactions NBONDS: found 60990 intra-atom interactions --------------- step= 26250 at 13.12500 ps -------------------------------- | E(kin)+E(total)=874.901 E(kin)=605.738 temperature=300.168 | | Etotal =269.163 grad(E)=68.743 E(BOND)=218.714 E(ANGL)=334.340 | | E(DIHE)=0.000 E(IMPR)=93.433 E(VDW )=-288.393 E(ELEC)=-143.000 | | E(CDIH)=0.435 E(NOE )=41.435 E(PLAN)=12.199 | ------------------------------------------------------------------------------- NBONDS: found 61051 intra-atom interactions NBONDS: found 61104 intra-atom interactions NBONDS: found 61117 intra-atom interactions NBONDS: found 61059 intra-atom interactions NBONDS: found 60958 intra-atom interactions --------------- step= 26500 at 13.25000 ps -------------------------------- | E(kin)+E(total)=876.723 E(kin)=598.766 temperature=296.714 | | Etotal =277.957 grad(E)=66.566 E(BOND)=203.067 E(ANGL)=351.868 | | E(DIHE)=0.000 E(IMPR)=89.625 E(VDW )=-279.710 E(ELEC)=-140.008 | | E(CDIH)=0.716 E(NOE )=35.216 E(PLAN)=17.184 | ------------------------------------------------------------------------------- NBONDS: found 60702 intra-atom interactions NBONDS: found 60680 intra-atom interactions NBONDS: found 60680 intra-atom interactions NBONDS: found 60678 intra-atom interactions NBONDS: found 60685 intra-atom interactions NBONDS: found 60867 intra-atom interactions --------------- step= 26750 at 13.37500 ps -------------------------------- | E(kin)+E(total)=889.074 E(kin)=608.949 temperature=301.760 | | Etotal =280.125 grad(E)=69.025 E(BOND)=211.114 E(ANGL)=359.755 | | E(DIHE)=0.000 E(IMPR)=85.246 E(VDW )=-285.911 E(ELEC)=-136.374 | | E(CDIH)=0.131 E(NOE )=30.871 E(PLAN)=15.294 | ------------------------------------------------------------------------------- NBONDS: found 61054 intra-atom interactions NBONDS: found 61081 intra-atom interactions NBONDS: found 61152 intra-atom interactions NBONDS: found 61208 intra-atom interactions NBONDS: found 61203 intra-atom interactions NBONDS: found 61179 intra-atom interactions NBONDS: found 61210 intra-atom interactions --------------- step= 27000 at 13.50000 ps -------------------------------- | E(kin)+E(total)=895.355 E(kin)=604.000 temperature=299.307 | | Etotal =291.355 grad(E)=68.836 E(BOND)=217.405 E(ANGL)=352.205 | | E(DIHE)=0.000 E(IMPR)=99.272 E(VDW )=-286.114 E(ELEC)=-137.533 | | E(CDIH)=1.250 E(NOE )=29.500 E(PLAN)=15.371 | ------------------------------------------------------------------------------- NBONDS: found 61214 intra-atom interactions NBONDS: found 61132 intra-atom interactions NBONDS: found 61064 intra-atom interactions NBONDS: found 60889 intra-atom interactions NBONDS: found 60904 intra-atom interactions NBONDS: found 60903 intra-atom interactions NBONDS: found 60878 intra-atom interactions --------------- step= 27250 at 13.62500 ps -------------------------------- | E(kin)+E(total)=877.312 E(kin)=622.709 temperature=308.579 | | Etotal =254.603 grad(E)=64.999 E(BOND)=205.136 E(ANGL)=340.701 | | E(DIHE)=0.000 E(IMPR)=79.661 E(VDW )=-285.224 E(ELEC)=-137.358 | | E(CDIH)=1.656 E(NOE )=37.158 E(PLAN)=12.873 | ------------------------------------------------------------------------------- NBONDS: found 60874 intra-atom interactions NBONDS: found 60898 intra-atom interactions NBONDS: found 60879 intra-atom interactions NBONDS: found 60865 intra-atom interactions NBONDS: found 60827 intra-atom interactions NBONDS: found 60839 intra-atom interactions NBONDS: found 60829 intra-atom interactions NBONDS: found 60805 intra-atom interactions NBONDS: found 60778 intra-atom interactions --------------- step= 27500 at 13.75000 ps -------------------------------- | E(kin)+E(total)=886.085 E(kin)=598.406 temperature=296.536 | | Etotal =287.679 grad(E)=67.681 E(BOND)=225.997 E(ANGL)=338.181 | | E(DIHE)=0.000 E(IMPR)=94.293 E(VDW )=-281.152 E(ELEC)=-141.296 | | E(CDIH)=0.552 E(NOE )=38.014 E(PLAN)=13.090 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=887.600 E(kin)=605.475 temperature=300.038 | | Etotal =282.125 grad(E)=68.464 E(BOND)=216.509 E(ANGL)=347.565 | | E(DIHE)=0.000 E(IMPR)=88.562 E(VDW )=-282.300 E(ELEC)=-140.509 | | E(CDIH)=0.994 E(NOE )=36.180 E(PLAN)=15.124 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.482 E(kin)=12.335 temperature=6.112 | | Etotal =14.589 grad(E)=1.452 E(BOND)=9.845 E(ANGL)=10.653 | | E(DIHE)=0.000 E(IMPR)=6.100 E(VDW )=4.491 E(ELEC)=4.265 | | E(CDIH)=0.946 E(NOE )=4.885 E(PLAN)=1.937 | ------------------------------------------------------------------------------- --------------- averages for last 27500 steps ----------------------------- | E(kin)+E(total)=887.563 E(kin)=605.288 temperature=299.945 | | Etotal =282.275 grad(E)=67.254 E(BOND)=212.880 E(ANGL)=345.525 | | E(DIHE)=0.000 E(IMPR)=88.393 E(VDW )=-284.335 E(ELEC)=-135.441 | | E(CDIH)=1.183 E(NOE )=38.497 E(PLAN)=15.572 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 27500 steps ----------------------- | E(kin)+E(total)=15.639 E(kin)=13.709 temperature=6.793 | | Etotal =17.285 grad(E)=1.903 E(BOND)=10.567 E(ANGL)=12.822 | | E(DIHE)=0.000 E(IMPR)=6.879 E(VDW )=6.363 E(ELEC)=7.652 | | E(CDIH)=1.017 E(NOE )=5.769 E(PLAN)=1.992 | ------------------------------------------------------------------------------- NBONDS: found 60782 intra-atom interactions NBONDS: found 60782 intra-atom interactions NBONDS: found 60747 intra-atom interactions NBONDS: found 60751 intra-atom interactions NBONDS: found 60792 intra-atom interactions NBONDS: found 60815 intra-atom interactions NBONDS: found 60829 intra-atom interactions --------------- step= 27750 at 13.87500 ps -------------------------------- | E(kin)+E(total)=878.859 E(kin)=605.486 temperature=300.044 | | Etotal =273.373 grad(E)=68.688 E(BOND)=213.967 E(ANGL)=343.130 | | E(DIHE)=0.000 E(IMPR)=84.954 E(VDW )=-273.987 E(ELEC)=-146.429 | | E(CDIH)=0.762 E(NOE )=36.015 E(PLAN)=14.962 | ------------------------------------------------------------------------------- NBONDS: found 60781 intra-atom interactions NBONDS: found 60799 intra-atom interactions NBONDS: found 60743 intra-atom interactions NBONDS: found 60682 intra-atom interactions NBONDS: found 60660 intra-atom interactions NBONDS: found 60639 intra-atom interactions NBONDS: found 60625 intra-atom interactions --------------- step= 28000 at 14.00000 ps -------------------------------- | E(kin)+E(total)=885.436 E(kin)=602.804 temperature=298.715 | | Etotal =282.632 grad(E)=70.143 E(BOND)=211.292 E(ANGL)=348.238 | | E(DIHE)=0.000 E(IMPR)=85.514 E(VDW )=-276.888 E(ELEC)=-139.969 | | E(CDIH)=0.902 E(NOE )=38.050 E(PLAN)=15.494 | ------------------------------------------------------------------------------- NBONDS: found 60629 intra-atom interactions NBONDS: found 60648 intra-atom interactions NBONDS: found 60692 intra-atom interactions NBONDS: found 60775 intra-atom interactions NBONDS: found 60811 intra-atom interactions NBONDS: found 60834 intra-atom interactions NBONDS: found 60871 intra-atom interactions --------------- step= 28250 at 14.12500 ps -------------------------------- | E(kin)+E(total)=887.760 E(kin)=619.822 temperature=307.148 | | Etotal =267.938 grad(E)=66.467 E(BOND)=208.361 E(ANGL)=347.731 | | E(DIHE)=0.000 E(IMPR)=81.958 E(VDW )=-277.538 E(ELEC)=-140.237 | | E(CDIH)=1.310 E(NOE )=30.894 E(PLAN)=15.457 | ------------------------------------------------------------------------------- NBONDS: found 60946 intra-atom interactions NBONDS: found 60951 intra-atom interactions NBONDS: found 60896 intra-atom interactions NBONDS: found 60880 intra-atom interactions NBONDS: found 60817 intra-atom interactions NBONDS: found 60735 intra-atom interactions --------------- step= 28500 at 14.25000 ps -------------------------------- | E(kin)+E(total)=880.264 E(kin)=586.132 temperature=290.453 | | Etotal =294.132 grad(E)=69.634 E(BOND)=211.120 E(ANGL)=345.562 | | E(DIHE)=0.000 E(IMPR)=98.489 E(VDW )=-276.479 E(ELEC)=-143.425 | | E(CDIH)=0.506 E(NOE )=45.642 E(PLAN)=12.716 | ------------------------------------------------------------------------------- NBONDS: found 60599 intra-atom interactions NBONDS: found 60546 intra-atom interactions NBONDS: found 60509 intra-atom interactions NBONDS: found 60499 intra-atom interactions NBONDS: found 60492 intra-atom interactions NBONDS: found 60454 intra-atom interactions --------------- step= 28750 at 14.37500 ps -------------------------------- | E(kin)+E(total)=893.610 E(kin)=578.630 temperature=286.735 | | Etotal =314.980 grad(E)=71.851 E(BOND)=221.849 E(ANGL)=359.125 | | E(DIHE)=0.000 E(IMPR)=99.217 E(VDW )=-279.478 E(ELEC)=-137.865 | | E(CDIH)=1.996 E(NOE )=35.932 E(PLAN)=14.203 | ------------------------------------------------------------------------------- NBONDS: found 60477 intra-atom interactions NBONDS: found 60439 intra-atom interactions NBONDS: found 60536 intra-atom interactions NBONDS: found 60559 intra-atom interactions NBONDS: found 60533 intra-atom interactions NBONDS: found 60520 intra-atom interactions NBONDS: found 60543 intra-atom interactions NBONDS: found 60538 intra-atom interactions NBONDS: found 60507 intra-atom interactions --------------- step= 29000 at 14.50000 ps -------------------------------- | E(kin)+E(total)=880.780 E(kin)=603.772 temperature=299.194 | | Etotal =277.009 grad(E)=68.702 E(BOND)=210.597 E(ANGL)=359.450 | | E(DIHE)=0.000 E(IMPR)=84.858 E(VDW )=-284.075 E(ELEC)=-146.385 | | E(CDIH)=0.345 E(NOE )=35.873 E(PLAN)=16.345 | ------------------------------------------------------------------------------- NBONDS: found 60465 intra-atom interactions NBONDS: found 60393 intra-atom interactions NBONDS: found 60323 intra-atom interactions NBONDS: found 60339 intra-atom interactions NBONDS: found 60283 intra-atom interactions NBONDS: found 60287 intra-atom interactions NBONDS: found 60310 intra-atom interactions --------------- step= 29250 at 14.62500 ps -------------------------------- | E(kin)+E(total)=882.845 E(kin)=606.122 temperature=300.359 | | Etotal =276.723 grad(E)=66.532 E(BOND)=207.811 E(ANGL)=353.004 | | E(DIHE)=0.000 E(IMPR)=85.902 E(VDW )=-283.392 E(ELEC)=-145.738 | | E(CDIH)=0.767 E(NOE )=38.423 E(PLAN)=19.945 | ------------------------------------------------------------------------------- NBONDS: found 60362 intra-atom interactions NBONDS: found 60401 intra-atom interactions NBONDS: found 60401 intra-atom interactions NBONDS: found 60484 intra-atom interactions NBONDS: found 60575 intra-atom interactions NBONDS: found 60634 intra-atom interactions NBONDS: found 60674 intra-atom interactions --------------- step= 29500 at 14.75000 ps -------------------------------- | E(kin)+E(total)=888.236 E(kin)=581.002 temperature=287.911 | | Etotal =307.234 grad(E)=67.609 E(BOND)=227.699 E(ANGL)=354.213 | | E(DIHE)=0.000 E(IMPR)=87.641 E(VDW )=-275.490 E(ELEC)=-144.085 | | E(CDIH)=0.493 E(NOE )=40.905 E(PLAN)=15.858 | ------------------------------------------------------------------------------- NBONDS: found 60814 intra-atom interactions NBONDS: found 60849 intra-atom interactions NBONDS: found 60893 intra-atom interactions NBONDS: found 60979 intra-atom interactions NBONDS: found 61012 intra-atom interactions --------------- step= 29750 at 14.87500 ps -------------------------------- | E(kin)+E(total)=886.695 E(kin)=602.973 temperature=298.798 | | Etotal =283.722 grad(E)=66.285 E(BOND)=222.497 E(ANGL)=343.393 | | E(DIHE)=0.000 E(IMPR)=85.850 E(VDW )=-278.005 E(ELEC)=-143.859 | | E(CDIH)=1.686 E(NOE )=38.425 E(PLAN)=13.735 | ------------------------------------------------------------------------------- NBONDS: found 61004 intra-atom interactions NBONDS: found 60987 intra-atom interactions NBONDS: found 61010 intra-atom interactions NBONDS: found 60988 intra-atom interactions NBONDS: found 61059 intra-atom interactions NBONDS: found 61120 intra-atom interactions NBONDS: found 61145 intra-atom interactions NBONDS: found 61201 intra-atom interactions --------------- step= 30000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=880.718 E(kin)=609.070 temperature=301.820 | | Etotal =271.648 grad(E)=66.771 E(BOND)=205.313 E(ANGL)=339.732 | | E(DIHE)=0.000 E(IMPR)=82.523 E(VDW )=-273.855 E(ELEC)=-129.582 | | E(CDIH)=1.101 E(NOE )=31.399 E(PLAN)=15.017 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=883.519 E(kin)=605.503 temperature=300.052 | | Etotal =278.016 grad(E)=67.536 E(BOND)=211.376 E(ANGL)=344.794 | | E(DIHE)=0.000 E(IMPR)=88.170 E(VDW )=-278.512 E(ELEC)=-142.349 | | E(CDIH)=1.149 E(NOE )=37.520 E(PLAN)=15.868 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.017 E(kin)=12.041 temperature=5.967 | | Etotal =14.657 grad(E)=1.378 E(BOND)=9.327 E(ANGL)=10.811 | | E(DIHE)=0.000 E(IMPR)=5.875 E(VDW )=4.711 E(ELEC)=5.357 | | E(CDIH)=0.941 E(NOE )=5.195 E(PLAN)=2.157 | ------------------------------------------------------------------------------- --------------- averages for last 30000 steps ----------------------------- | E(kin)+E(total)=887.226 E(kin)=605.306 temperature=299.954 | | Etotal =281.920 grad(E)=67.277 E(BOND)=212.755 E(ANGL)=345.464 | | E(DIHE)=0.000 E(IMPR)=88.374 E(VDW )=-283.850 E(ELEC)=-136.016 | | E(CDIH)=1.180 E(NOE )=38.415 E(PLAN)=15.597 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 30000 steps ----------------------- | E(kin)+E(total)=15.239 E(kin)=13.578 temperature=6.729 | | Etotal =17.122 grad(E)=1.866 E(BOND)=10.477 E(ANGL)=12.669 | | E(DIHE)=0.000 E(IMPR)=6.801 E(VDW )=6.447 E(ELEC)=7.727 | | E(CDIH)=1.011 E(NOE )=5.730 E(PLAN)=2.008 | ------------------------------------------------------------------------------- NBONDS: found 61220 intra-atom interactions NBONDS: found 61189 intra-atom interactions NBONDS: found 61161 intra-atom interactions NBONDS: found 61199 intra-atom interactions NBONDS: found 61240 intra-atom interactions NBONDS: found 61242 intra-atom interactions NBONDS: found 61228 intra-atom interactions NBONDS: found 61233 intra-atom interactions --------------- step= 30250 at 15.12500 ps -------------------------------- | E(kin)+E(total)=886.435 E(kin)=578.770 temperature=286.805 | | Etotal =307.665 grad(E)=70.001 E(BOND)=224.746 E(ANGL)=363.373 | | E(DIHE)=0.000 E(IMPR)=89.870 E(VDW )=-282.327 E(ELEC)=-142.410 | | E(CDIH)=1.101 E(NOE )=37.350 E(PLAN)=15.961 | ------------------------------------------------------------------------------- NBONDS: found 61253 intra-atom interactions NBONDS: found 61223 intra-atom interactions NBONDS: found 61170 intra-atom interactions NBONDS: found 61148 intra-atom interactions NBONDS: found 61075 intra-atom interactions NBONDS: found 61027 intra-atom interactions NBONDS: found 61051 intra-atom interactions NBONDS: found 61043 intra-atom interactions --------------- step= 30500 at 15.25000 ps -------------------------------- | E(kin)+E(total)=898.452 E(kin)=601.717 temperature=298.176 | | Etotal =296.735 grad(E)=66.554 E(BOND)=206.933 E(ANGL)=380.432 | | E(DIHE)=0.000 E(IMPR)=85.137 E(VDW )=-286.256 E(ELEC)=-142.273 | | E(CDIH)=0.254 E(NOE )=35.417 E(PLAN)=17.092 | ------------------------------------------------------------------------------- NBONDS: found 61081 intra-atom interactions NBONDS: found 61061 intra-atom interactions NBONDS: found 61079 intra-atom interactions NBONDS: found 61062 intra-atom interactions NBONDS: found 61043 intra-atom interactions NBONDS: found 61050 intra-atom interactions NBONDS: found 61057 intra-atom interactions NBONDS: found 61111 intra-atom interactions NBONDS: found 61154 intra-atom interactions --------------- step= 30750 at 15.37500 ps -------------------------------- | E(kin)+E(total)=874.298 E(kin)=603.876 temperature=299.246 | | Etotal =270.422 grad(E)=68.531 E(BOND)=222.958 E(ANGL)=347.488 | | E(DIHE)=0.000 E(IMPR)=82.163 E(VDW )=-286.655 E(ELEC)=-145.173 | | E(CDIH)=0.603 E(NOE )=32.268 E(PLAN)=16.770 | ------------------------------------------------------------------------------- NBONDS: found 61172 intra-atom interactions NBONDS: found 61269 intra-atom interactions NBONDS: found 61308 intra-atom interactions NBONDS: found 61318 intra-atom interactions NBONDS: found 61276 intra-atom interactions NBONDS: found 61215 intra-atom interactions NBONDS: found 61146 intra-atom interactions --------------- step= 31000 at 15.50000 ps -------------------------------- | E(kin)+E(total)=869.028 E(kin)=631.239 temperature=312.805 | | Etotal =237.789 grad(E)=65.312 E(BOND)=193.355 E(ANGL)=329.341 | | E(DIHE)=0.000 E(IMPR)=89.563 E(VDW )=-289.450 E(ELEC)=-142.614 | | E(CDIH)=1.433 E(NOE )=44.046 E(PLAN)=12.116 | ------------------------------------------------------------------------------- NBONDS: found 61161 intra-atom interactions NBONDS: found 61097 intra-atom interactions NBONDS: found 61049 intra-atom interactions NBONDS: found 61037 intra-atom interactions NBONDS: found 60978 intra-atom interactions NBONDS: found 61009 intra-atom interactions --------------- step= 31250 at 15.62500 ps -------------------------------- | E(kin)+E(total)=882.016 E(kin)=609.487 temperature=302.026 | | Etotal =272.529 grad(E)=66.869 E(BOND)=221.591 E(ANGL)=337.984 | | E(DIHE)=0.000 E(IMPR)=85.047 E(VDW )=-280.715 E(ELEC)=-148.224 | | E(CDIH)=0.037 E(NOE )=42.585 E(PLAN)=14.225 | ------------------------------------------------------------------------------- NBONDS: found 61001 intra-atom interactions NBONDS: found 61078 intra-atom interactions NBONDS: found 61100 intra-atom interactions NBONDS: found 61049 intra-atom interactions NBONDS: found 61067 intra-atom interactions NBONDS: found 61062 intra-atom interactions NBONDS: found 61074 intra-atom interactions --------------- step= 31500 at 15.75000 ps -------------------------------- | E(kin)+E(total)=889.834 E(kin)=599.889 temperature=297.270 | | Etotal =289.945 grad(E)=69.202 E(BOND)=229.547 E(ANGL)=336.535 | | E(DIHE)=0.000 E(IMPR)=88.438 E(VDW )=-271.609 E(ELEC)=-149.103 | | E(CDIH)=1.293 E(NOE )=38.836 E(PLAN)=16.007 | ------------------------------------------------------------------------------- NBONDS: found 60962 intra-atom interactions NBONDS: found 60859 intra-atom interactions NBONDS: found 60762 intra-atom interactions NBONDS: found 60687 intra-atom interactions NBONDS: found 60654 intra-atom interactions NBONDS: found 60644 intra-atom interactions NBONDS: found 60619 intra-atom interactions --------------- step= 31750 at 15.87500 ps -------------------------------- | E(kin)+E(total)=878.326 E(kin)=599.862 temperature=297.257 | | Etotal =278.464 grad(E)=69.363 E(BOND)=212.357 E(ANGL)=359.302 | | E(DIHE)=0.000 E(IMPR)=85.622 E(VDW )=-287.626 E(ELEC)=-139.623 | | E(CDIH)=0.791 E(NOE )=32.075 E(PLAN)=15.567 | ------------------------------------------------------------------------------- NBONDS: found 60648 intra-atom interactions NBONDS: found 60726 intra-atom interactions NBONDS: found 60784 intra-atom interactions NBONDS: found 60807 intra-atom interactions NBONDS: found 60842 intra-atom interactions NBONDS: found 60858 intra-atom interactions --------------- step= 32000 at 16.00000 ps -------------------------------- | E(kin)+E(total)=887.225 E(kin)=617.063 temperature=305.781 | | Etotal =270.162 grad(E)=67.795 E(BOND)=214.635 E(ANGL)=346.115 | | E(DIHE)=0.000 E(IMPR)=88.556 E(VDW )=-290.362 E(ELEC)=-140.870 | | E(CDIH)=0.142 E(NOE )=37.630 E(PLAN)=14.314 | ------------------------------------------------------------------------------- NBONDS: found 60848 intra-atom interactions NBONDS: found 60861 intra-atom interactions NBONDS: found 60872 intra-atom interactions NBONDS: found 60800 intra-atom interactions NBONDS: found 60784 intra-atom interactions NBONDS: found 60825 intra-atom interactions --------------- step= 32250 at 16.12500 ps -------------------------------- | E(kin)+E(total)=892.938 E(kin)=632.673 temperature=313.516 | | Etotal =260.265 grad(E)=64.476 E(BOND)=217.201 E(ANGL)=317.961 | | E(DIHE)=0.000 E(IMPR)=91.837 E(VDW )=-282.625 E(ELEC)=-139.113 | | E(CDIH)=0.485 E(NOE )=39.771 E(PLAN)=14.747 | ------------------------------------------------------------------------------- NBONDS: found 60833 intra-atom interactions NBONDS: found 60820 intra-atom interactions NBONDS: found 60821 intra-atom interactions NBONDS: found 60856 intra-atom interactions NBONDS: found 60932 intra-atom interactions NBONDS: found 61028 intra-atom interactions NBONDS: found 60933 intra-atom interactions --------------- step= 32500 at 16.25000 ps -------------------------------- | E(kin)+E(total)=885.168 E(kin)=580.650 temperature=287.736 | | Etotal =304.518 grad(E)=69.766 E(BOND)=247.152 E(ANGL)=338.850 | | E(DIHE)=0.000 E(IMPR)=96.669 E(VDW )=-285.592 E(ELEC)=-146.202 | | E(CDIH)=1.432 E(NOE )=35.571 E(PLAN)=16.637 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=883.437 E(kin)=605.456 temperature=300.029 | | Etotal =277.982 grad(E)=68.047 E(BOND)=220.621 E(ANGL)=338.946 | | E(DIHE)=0.000 E(IMPR)=88.268 E(VDW )=-281.668 E(ELEC)=-142.068 | | E(CDIH)=1.037 E(NOE )=37.114 E(PLAN)=15.731 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.643 E(kin)=12.406 temperature=6.148 | | Etotal =14.693 grad(E)=1.490 E(BOND)=9.734 E(ANGL)=11.349 | | E(DIHE)=0.000 E(IMPR)=5.909 E(VDW )=4.378 E(ELEC)=3.868 | | E(CDIH)=0.925 E(NOE )=5.249 E(PLAN)=1.661 | ------------------------------------------------------------------------------- --------------- averages for last 32500 steps ----------------------------- | E(kin)+E(total)=886.934 E(kin)=605.317 temperature=299.960 | | Etotal =281.617 grad(E)=67.336 E(BOND)=213.360 E(ANGL)=344.963 | | E(DIHE)=0.000 E(IMPR)=88.366 E(VDW )=-283.682 E(ELEC)=-136.482 | | E(CDIH)=1.169 E(NOE )=38.315 E(PLAN)=15.607 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 32500 steps ----------------------- | E(kin)+E(total)=14.870 E(kin)=13.492 temperature=6.686 | | Etotal =16.980 grad(E)=1.852 E(BOND)=10.631 E(ANGL)=12.691 | | E(DIHE)=0.000 E(IMPR)=6.737 E(VDW )=6.338 E(ELEC)=7.673 | | E(CDIH)=1.005 E(NOE )=5.705 E(PLAN)=1.984 | ------------------------------------------------------------------------------- NBONDS: found 60962 intra-atom interactions NBONDS: found 60971 intra-atom interactions NBONDS: found 61004 intra-atom interactions NBONDS: found 60980 intra-atom interactions NBONDS: found 61059 intra-atom interactions NBONDS: found 61010 intra-atom interactions NBONDS: found 60973 intra-atom interactions --------------- step= 32750 at 16.37500 ps -------------------------------- | E(kin)+E(total)=885.972 E(kin)=632.533 temperature=313.447 | | Etotal =253.439 grad(E)=67.685 E(BOND)=203.383 E(ANGL)=327.133 | | E(DIHE)=0.000 E(IMPR)=92.671 E(VDW )=-276.560 E(ELEC)=-144.815 | | E(CDIH)=0.968 E(NOE )=30.326 E(PLAN)=20.333 | ------------------------------------------------------------------------------- NBONDS: found 60900 intra-atom interactions NBONDS: found 60925 intra-atom interactions NBONDS: found 60878 intra-atom interactions NBONDS: found 60942 intra-atom interactions NBONDS: found 60911 intra-atom interactions NBONDS: found 60879 intra-atom interactions NBONDS: found 60912 intra-atom interactions --------------- step= 33000 at 16.50000 ps -------------------------------- | E(kin)+E(total)=876.274 E(kin)=618.344 temperature=306.415 | | Etotal =257.930 grad(E)=70.081 E(BOND)=217.723 E(ANGL)=328.383 | | E(DIHE)=0.000 E(IMPR)=95.774 E(VDW )=-277.375 E(ELEC)=-152.360 | | E(CDIH)=0.830 E(NOE )=30.184 E(PLAN)=14.770 | ------------------------------------------------------------------------------- NBONDS: found 60903 intra-atom interactions NBONDS: found 60887 intra-atom interactions NBONDS: found 60950 intra-atom interactions NBONDS: found 60954 intra-atom interactions NBONDS: found 60929 intra-atom interactions NBONDS: found 60963 intra-atom interactions NBONDS: found 60978 intra-atom interactions --------------- step= 33250 at 16.62500 ps -------------------------------- | E(kin)+E(total)=887.213 E(kin)=629.024 temperature=311.708 | | Etotal =258.190 grad(E)=67.987 E(BOND)=217.938 E(ANGL)=330.121 | | E(DIHE)=0.000 E(IMPR)=82.693 E(VDW )=-283.869 E(ELEC)=-144.545 | | E(CDIH)=0.197 E(NOE )=42.116 E(PLAN)=13.538 | ------------------------------------------------------------------------------- NBONDS: found 60992 intra-atom interactions NBONDS: found 60951 intra-atom interactions NBONDS: found 60877 intra-atom interactions NBONDS: found 60847 intra-atom interactions NBONDS: found 60821 intra-atom interactions NBONDS: found 60767 intra-atom interactions NBONDS: found 60759 intra-atom interactions NBONDS: found 60785 intra-atom interactions --------------- step= 33500 at 16.75000 ps -------------------------------- | E(kin)+E(total)=887.760 E(kin)=591.626 temperature=293.175 | | Etotal =296.134 grad(E)=69.552 E(BOND)=233.457 E(ANGL)=341.871 | | E(DIHE)=0.000 E(IMPR)=93.524 E(VDW )=-282.131 E(ELEC)=-139.916 | | E(CDIH)=0.266 E(NOE )=33.503 E(PLAN)=15.559 | ------------------------------------------------------------------------------- NBONDS: found 60792 intra-atom interactions NBONDS: found 60804 intra-atom interactions NBONDS: found 60840 intra-atom interactions NBONDS: found 60975 intra-atom interactions NBONDS: found 61050 intra-atom interactions NBONDS: found 61147 intra-atom interactions --------------- step= 33750 at 16.87500 ps -------------------------------- | E(kin)+E(total)=877.142 E(kin)=609.782 temperature=302.173 | | Etotal =267.360 grad(E)=68.154 E(BOND)=217.333 E(ANGL)=344.509 | | E(DIHE)=0.000 E(IMPR)=81.340 E(VDW )=-275.563 E(ELEC)=-149.400 | | E(CDIH)=0.298 E(NOE )=33.566 E(PLAN)=15.277 | ------------------------------------------------------------------------------- NBONDS: found 61172 intra-atom interactions NBONDS: found 61194 intra-atom interactions NBONDS: found 61262 intra-atom interactions NBONDS: found 61235 intra-atom interactions NBONDS: found 61248 intra-atom interactions NBONDS: found 61288 intra-atom interactions NBONDS: found 61295 intra-atom interactions NBONDS: found 61313 intra-atom interactions NBONDS: found 61277 intra-atom interactions --------------- step= 34000 at 17.00000 ps -------------------------------- | E(kin)+E(total)=885.961 E(kin)=587.284 temperature=291.024 | | Etotal =298.677 grad(E)=69.862 E(BOND)=217.871 E(ANGL)=360.476 | | E(DIHE)=0.000 E(IMPR)=88.312 E(VDW )=-285.813 E(ELEC)=-148.010 | | E(CDIH)=0.498 E(NOE )=47.292 E(PLAN)=18.051 | ------------------------------------------------------------------------------- NBONDS: found 61260 intra-atom interactions NBONDS: found 61257 intra-atom interactions NBONDS: found 61229 intra-atom interactions NBONDS: found 61214 intra-atom interactions NBONDS: found 61163 intra-atom interactions NBONDS: found 61137 intra-atom interactions --------------- step= 34250 at 17.12500 ps -------------------------------- | E(kin)+E(total)=888.563 E(kin)=609.983 temperature=302.272 | | Etotal =278.580 grad(E)=67.519 E(BOND)=218.967 E(ANGL)=343.392 | | E(DIHE)=0.000 E(IMPR)=90.813 E(VDW )=-288.802 E(ELEC)=-136.437 | | E(CDIH)=0.051 E(NOE )=40.674 E(PLAN)=9.922 | ------------------------------------------------------------------------------- NBONDS: found 61130 intra-atom interactions NBONDS: found 61107 intra-atom interactions NBONDS: found 61136 intra-atom interactions NBONDS: found 61114 intra-atom interactions NBONDS: found 61086 intra-atom interactions NBONDS: found 60980 intra-atom interactions NBONDS: found 60936 intra-atom interactions --------------- step= 34500 at 17.25000 ps -------------------------------- | E(kin)+E(total)=881.337 E(kin)=598.608 temperature=296.636 | | Etotal =282.729 grad(E)=67.467 E(BOND)=219.046 E(ANGL)=343.570 | | E(DIHE)=0.000 E(IMPR)=90.247 E(VDW )=-274.262 E(ELEC)=-145.092 | | E(CDIH)=0.897 E(NOE )=34.761 E(PLAN)=13.561 | ------------------------------------------------------------------------------- NBONDS: found 60892 intra-atom interactions NBONDS: found 60838 intra-atom interactions NBONDS: found 60858 intra-atom interactions %atoms "A -9 -URI -HO2'" and "A -10 -CYT -H6 " only 1.48 A apart NBONDS: found 60862 intra-atom interactions NBONDS: found 60907 intra-atom interactions NBONDS: found 60958 intra-atom interactions NBONDS: found 60920 intra-atom interactions NBONDS: found 60899 intra-atom interactions --------------- step= 34750 at 17.37500 ps -------------------------------- | E(kin)+E(total)=867.843 E(kin)=613.220 temperature=303.876 | | Etotal =254.623 grad(E)=67.705 E(BOND)=213.186 E(ANGL)=324.319 | | E(DIHE)=0.000 E(IMPR)=90.803 E(VDW )=-288.111 E(ELEC)=-144.653 | | E(CDIH)=0.091 E(NOE )=42.074 E(PLAN)=16.914 | ------------------------------------------------------------------------------- NBONDS: found 60820 intra-atom interactions NBONDS: found 60715 intra-atom interactions NBONDS: found 60692 intra-atom interactions NBONDS: found 60655 intra-atom interactions NBONDS: found 60668 intra-atom interactions --------------- step= 35000 at 17.50000 ps -------------------------------- | E(kin)+E(total)=890.017 E(kin)=616.522 temperature=305.512 | | Etotal =273.495 grad(E)=68.123 E(BOND)=199.080 E(ANGL)=350.731 | | E(DIHE)=0.000 E(IMPR)=86.932 E(VDW )=-282.297 E(ELEC)=-145.597 | | E(CDIH)=0.526 E(NOE )=44.053 E(PLAN)=20.066 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=881.691 E(kin)=605.477 temperature=300.040 | | Etotal =276.214 grad(E)=68.454 E(BOND)=218.382 E(ANGL)=339.960 | | E(DIHE)=0.000 E(IMPR)=90.216 E(VDW )=-282.311 E(ELEC)=-144.498 | | E(CDIH)=0.947 E(NOE )=37.678 E(PLAN)=15.840 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.425 E(kin)=12.791 temperature=6.338 | | Etotal =15.480 grad(E)=1.436 E(BOND)=10.071 E(ANGL)=11.182 | | E(DIHE)=0.000 E(IMPR)=6.261 E(VDW )=4.788 E(ELEC)=3.995 | | E(CDIH)=0.856 E(NOE )=5.484 E(PLAN)=2.162 | ------------------------------------------------------------------------------- --------------- averages for last 35000 steps ----------------------------- | E(kin)+E(total)=886.560 E(kin)=605.329 temperature=299.966 | | Etotal =281.231 grad(E)=67.416 E(BOND)=213.719 E(ANGL)=344.605 | | E(DIHE)=0.000 E(IMPR)=88.498 E(VDW )=-283.584 E(ELEC)=-137.054 | | E(CDIH)=1.154 E(NOE )=38.270 E(PLAN)=15.624 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 35000 steps ----------------------- | E(kin)+E(total)=14.612 E(kin)=13.443 temperature=6.661 | | Etotal =16.934 grad(E)=1.848 E(BOND)=10.670 E(ANGL)=12.655 | | E(DIHE)=0.000 E(IMPR)=6.721 E(VDW )=6.250 E(ELEC)=7.750 | | E(CDIH)=0.997 E(NOE )=5.692 E(PLAN)=1.998 | ------------------------------------------------------------------------------- NBONDS: found 60609 intra-atom interactions NBONDS: found 60582 intra-atom interactions NBONDS: found 60628 intra-atom interactions NBONDS: found 60691 intra-atom interactions NBONDS: found 60737 intra-atom interactions NBONDS: found 60732 intra-atom interactions NBONDS: found 60804 intra-atom interactions NBONDS: found 60895 intra-atom interactions --------------- step= 35250 at 17.62500 ps -------------------------------- | E(kin)+E(total)=877.622 E(kin)=583.267 temperature=289.033 | | Etotal =294.355 grad(E)=69.397 E(BOND)=210.908 E(ANGL)=368.147 | | E(DIHE)=0.000 E(IMPR)=94.796 E(VDW )=-284.412 E(ELEC)=-151.506 | | E(CDIH)=0.712 E(NOE )=43.859 E(PLAN)=11.851 | ------------------------------------------------------------------------------- NBONDS: found 60923 intra-atom interactions NBONDS: found 61038 intra-atom interactions NBONDS: found 61152 intra-atom interactions NBONDS: found 61231 intra-atom interactions NBONDS: found 61228 intra-atom interactions NBONDS: found 61140 intra-atom interactions --------------- step= 35500 at 17.75000 ps -------------------------------- | E(kin)+E(total)=881.827 E(kin)=618.591 temperature=306.538 | | Etotal =263.235 grad(E)=70.069 E(BOND)=214.071 E(ANGL)=346.007 | | E(DIHE)=0.000 E(IMPR)=81.441 E(VDW )=-289.417 E(ELEC)=-144.381 | | E(CDIH)=1.679 E(NOE )=42.218 E(PLAN)=11.617 | ------------------------------------------------------------------------------- NBONDS: found 61146 intra-atom interactions NBONDS: found 61010 intra-atom interactions NBONDS: found 60978 intra-atom interactions NBONDS: found 60902 intra-atom interactions NBONDS: found 60912 intra-atom interactions NBONDS: found 60940 intra-atom interactions --------------- step= 35750 at 17.87500 ps -------------------------------- | E(kin)+E(total)=893.580 E(kin)=603.768 temperature=299.192 | | Etotal =289.812 grad(E)=68.727 E(BOND)=217.176 E(ANGL)=354.056 | | E(DIHE)=0.000 E(IMPR)=87.986 E(VDW )=-284.682 E(ELEC)=-134.785 | | E(CDIH)=1.390 E(NOE )=35.483 E(PLAN)=13.189 | ------------------------------------------------------------------------------- NBONDS: found 61010 intra-atom interactions NBONDS: found 61015 intra-atom interactions NBONDS: found 61185 intra-atom interactions NBONDS: found 61336 intra-atom interactions NBONDS: found 61353 intra-atom interactions --------------- step= 36000 at 18.00000 ps -------------------------------- | E(kin)+E(total)=892.059 E(kin)=595.837 temperature=295.262 | | Etotal =296.222 grad(E)=67.918 E(BOND)=231.432 E(ANGL)=339.256 | | E(DIHE)=0.000 E(IMPR)=101.185 E(VDW )=-286.261 E(ELEC)=-144.070 | | E(CDIH)=0.010 E(NOE )=40.222 E(PLAN)=14.449 | ------------------------------------------------------------------------------- NBONDS: found 61404 intra-atom interactions NBONDS: found 61363 intra-atom interactions NBONDS: found 61268 intra-atom interactions NBONDS: found 61200 intra-atom interactions NBONDS: found 61087 intra-atom interactions NBONDS: found 60928 intra-atom interactions NBONDS: found 60915 intra-atom interactions --------------- step= 36250 at 18.12500 ps -------------------------------- | E(kin)+E(total)=880.592 E(kin)=601.003 temperature=297.822 | | Etotal =279.588 grad(E)=70.005 E(BOND)=204.904 E(ANGL)=352.512 | | E(DIHE)=0.000 E(IMPR)=88.622 E(VDW )=-280.433 E(ELEC)=-144.757 | | E(CDIH)=1.077 E(NOE )=44.242 E(PLAN)=13.422 | ------------------------------------------------------------------------------- NBONDS: found 60881 intra-atom interactions NBONDS: found 60853 intra-atom interactions NBONDS: found 60898 intra-atom interactions NBONDS: found 60807 intra-atom interactions NBONDS: found 60870 intra-atom interactions NBONDS: found 60869 intra-atom interactions NBONDS: found 60888 intra-atom interactions --------------- step= 36500 at 18.25000 ps -------------------------------- | E(kin)+E(total)=868.779 E(kin)=598.849 temperature=296.755 | | Etotal =269.930 grad(E)=69.193 E(BOND)=221.693 E(ANGL)=337.512 | | E(DIHE)=0.000 E(IMPR)=85.536 E(VDW )=-283.755 E(ELEC)=-142.090 | | E(CDIH)=0.615 E(NOE )=37.884 E(PLAN)=12.535 | ------------------------------------------------------------------------------- NBONDS: found 60917 intra-atom interactions NBONDS: found 60872 intra-atom interactions NBONDS: found 60851 intra-atom interactions NBONDS: found 60827 intra-atom interactions NBONDS: found 60895 intra-atom interactions NBONDS: found 60898 intra-atom interactions NBONDS: found 60867 intra-atom interactions --------------- step= 36750 at 18.37500 ps -------------------------------- | E(kin)+E(total)=885.522 E(kin)=643.436 temperature=318.850 | | Etotal =242.086 grad(E)=66.207 E(BOND)=207.970 E(ANGL)=328.201 | | E(DIHE)=0.000 E(IMPR)=88.973 E(VDW )=-287.385 E(ELEC)=-150.581 | | E(CDIH)=0.406 E(NOE )=39.027 E(PLAN)=15.476 | ------------------------------------------------------------------------------- NBONDS: found 60867 intra-atom interactions NBONDS: found 60829 intra-atom interactions NBONDS: found 60747 intra-atom interactions NBONDS: found 60696 intra-atom interactions NBONDS: found 60693 intra-atom interactions --------------- step= 37000 at 18.50000 ps -------------------------------- | E(kin)+E(total)=875.459 E(kin)=601.692 temperature=298.164 | | Etotal =273.767 grad(E)=69.133 E(BOND)=205.306 E(ANGL)=348.494 | | E(DIHE)=0.000 E(IMPR)=96.874 E(VDW )=-290.208 E(ELEC)=-150.453 | | E(CDIH)=0.301 E(NOE )=47.687 E(PLAN)=15.765 | ------------------------------------------------------------------------------- NBONDS: found 60658 intra-atom interactions NBONDS: found 60668 intra-atom interactions NBONDS: found 60621 intra-atom interactions NBONDS: found 60665 intra-atom interactions NBONDS: found 60711 intra-atom interactions NBONDS: found 60825 intra-atom interactions NBONDS: found 60896 intra-atom interactions --------------- step= 37250 at 18.62500 ps -------------------------------- | E(kin)+E(total)=886.776 E(kin)=598.709 temperature=296.686 | | Etotal =288.067 grad(E)=70.513 E(BOND)=217.532 E(ANGL)=356.229 | | E(DIHE)=0.000 E(IMPR)=94.364 E(VDW )=-290.808 E(ELEC)=-145.393 | | E(CDIH)=2.061 E(NOE )=35.445 E(PLAN)=18.637 | ------------------------------------------------------------------------------- NBONDS: found 60940 intra-atom interactions NBONDS: found 61023 intra-atom interactions NBONDS: found 61080 intra-atom interactions NBONDS: found 61078 intra-atom interactions NBONDS: found 61095 intra-atom interactions NBONDS: found 61103 intra-atom interactions NBONDS: found 61120 intra-atom interactions NBONDS: found 61111 intra-atom interactions --------------- step= 37500 at 18.75000 ps -------------------------------- | E(kin)+E(total)=886.735 E(kin)=627.506 temperature=310.955 | | Etotal =259.229 grad(E)=68.318 E(BOND)=213.860 E(ANGL)=347.387 | | E(DIHE)=0.000 E(IMPR)=77.762 E(VDW )=-288.566 E(ELEC)=-142.951 | | E(CDIH)=3.528 E(NOE )=32.563 E(PLAN)=15.647 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=883.204 E(kin)=605.505 temperature=300.053 | | Etotal =277.699 grad(E)=69.091 E(BOND)=220.236 E(ANGL)=344.117 | | E(DIHE)=0.000 E(IMPR)=90.195 E(VDW )=-286.329 E(ELEC)=-144.433 | | E(CDIH)=1.237 E(NOE )=37.420 E(PLAN)=15.257 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.464 E(kin)=12.792 temperature=6.339 | | Etotal =14.928 grad(E)=1.471 E(BOND)=9.580 E(ANGL)=11.703 | | E(DIHE)=0.000 E(IMPR)=5.984 E(VDW )=4.275 E(ELEC)=4.659 | | E(CDIH)=1.033 E(NOE )=5.276 E(PLAN)=2.166 | ------------------------------------------------------------------------------- --------------- averages for last 37500 steps ----------------------------- | E(kin)+E(total)=886.336 E(kin)=605.340 temperature=299.972 | | Etotal =280.996 grad(E)=67.528 E(BOND)=214.153 E(ANGL)=344.573 | | E(DIHE)=0.000 E(IMPR)=88.611 E(VDW )=-283.767 E(ELEC)=-137.546 | | E(CDIH)=1.159 E(NOE )=38.213 E(PLAN)=15.600 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 37500 steps ----------------------- | E(kin)+E(total)=14.309 E(kin)=13.400 temperature=6.640 | | Etotal =16.831 grad(E)=1.872 E(BOND)=10.725 E(ANGL)=12.595 | | E(DIHE)=0.000 E(IMPR)=6.687 E(VDW )=6.176 E(ELEC)=7.804 | | E(CDIH)=0.999 E(NOE )=5.669 E(PLAN)=2.011 | ------------------------------------------------------------------------------- NBONDS: found 61098 intra-atom interactions NBONDS: found 61174 intra-atom interactions NBONDS: found 61167 intra-atom interactions NBONDS: found 61174 intra-atom interactions NBONDS: found 61130 intra-atom interactions NBONDS: found 61115 intra-atom interactions NBONDS: found 61049 intra-atom interactions NBONDS: found 61030 intra-atom interactions NBONDS: found 60973 intra-atom interactions --------------- step= 37750 at 18.87500 ps -------------------------------- | E(kin)+E(total)=893.978 E(kin)=609.656 temperature=302.110 | | Etotal =284.322 grad(E)=68.264 E(BOND)=218.778 E(ANGL)=364.145 | | E(DIHE)=0.000 E(IMPR)=80.445 E(VDW )=-283.539 E(ELEC)=-144.724 | | E(CDIH)=0.890 E(NOE )=32.295 E(PLAN)=16.032 | ------------------------------------------------------------------------------- NBONDS: found 60946 intra-atom interactions NBONDS: found 60990 intra-atom interactions NBONDS: found 60944 intra-atom interactions NBONDS: found 60937 intra-atom interactions NBONDS: found 60933 intra-atom interactions NBONDS: found 60922 intra-atom interactions NBONDS: found 60818 intra-atom interactions NBONDS: found 60692 intra-atom interactions --------------- step= 38000 at 19.00000 ps -------------------------------- | E(kin)+E(total)=876.176 E(kin)=613.051 temperature=303.792 | | Etotal =263.125 grad(E)=69.096 E(BOND)=228.976 E(ANGL)=340.706 | | E(DIHE)=0.000 E(IMPR)=80.184 E(VDW )=-286.305 E(ELEC)=-150.446 | | E(CDIH)=0.885 E(NOE )=34.084 E(PLAN)=15.042 | ------------------------------------------------------------------------------- NBONDS: found 60614 intra-atom interactions NBONDS: found 60538 intra-atom interactions NBONDS: found 60522 intra-atom interactions NBONDS: found 60474 intra-atom interactions NBONDS: found 60482 intra-atom interactions NBONDS: found 60492 intra-atom interactions NBONDS: found 60473 intra-atom interactions --------------- step= 38250 at 19.12500 ps -------------------------------- | E(kin)+E(total)=904.937 E(kin)=603.991 temperature=299.303 | | Etotal =300.947 grad(E)=71.067 E(BOND)=214.413 E(ANGL)=379.481 | | E(DIHE)=0.000 E(IMPR)=88.519 E(VDW )=-286.900 E(ELEC)=-149.584 | | E(CDIH)=1.865 E(NOE )=35.839 E(PLAN)=17.314 | ------------------------------------------------------------------------------- NBONDS: found 60567 intra-atom interactions NBONDS: found 60684 intra-atom interactions NBONDS: found 60683 intra-atom interactions NBONDS: found 60698 intra-atom interactions NBONDS: found 60729 intra-atom interactions NBONDS: found 60781 intra-atom interactions NBONDS: found 60826 intra-atom interactions --------------- step= 38500 at 19.25000 ps -------------------------------- | E(kin)+E(total)=877.628 E(kin)=593.158 temperature=293.935 | | Etotal =284.471 grad(E)=67.909 E(BOND)=224.835 E(ANGL)=343.239 | | E(DIHE)=0.000 E(IMPR)=87.415 E(VDW )=-284.411 E(ELEC)=-145.404 | | E(CDIH)=1.387 E(NOE )=42.530 E(PLAN)=14.879 | ------------------------------------------------------------------------------- NBONDS: found 60864 intra-atom interactions NBONDS: found 60798 intra-atom interactions NBONDS: found 60868 intra-atom interactions NBONDS: found 60896 intra-atom interactions NBONDS: found 60895 intra-atom interactions NBONDS: found 60960 intra-atom interactions --------------- step= 38750 at 19.37500 ps -------------------------------- | E(kin)+E(total)=879.924 E(kin)=619.424 temperature=306.951 | | Etotal =260.500 grad(E)=69.927 E(BOND)=219.853 E(ANGL)=342.344 | | E(DIHE)=0.000 E(IMPR)=90.597 E(VDW )=-287.683 E(ELEC)=-155.196 | | E(CDIH)=1.984 E(NOE )=32.148 E(PLAN)=16.453 | ------------------------------------------------------------------------------- NBONDS: found 60944 intra-atom interactions NBONDS: found 60956 intra-atom interactions NBONDS: found 60942 intra-atom interactions NBONDS: found 60882 intra-atom interactions NBONDS: found 60950 intra-atom interactions NBONDS: found 60967 intra-atom interactions NBONDS: found 61019 intra-atom interactions --------------- step= 39000 at 19.50000 ps -------------------------------- | E(kin)+E(total)=895.802 E(kin)=583.009 temperature=288.905 | | Etotal =312.794 grad(E)=72.548 E(BOND)=211.974 E(ANGL)=377.281 | | E(DIHE)=0.000 E(IMPR)=103.497 E(VDW )=-285.704 E(ELEC)=-142.518 | | E(CDIH)=1.023 E(NOE )=33.212 E(PLAN)=14.029 | ------------------------------------------------------------------------------- NBONDS: found 61052 intra-atom interactions NBONDS: found 61009 intra-atom interactions NBONDS: found 61040 intra-atom interactions NBONDS: found 61080 intra-atom interactions NBONDS: found 61086 intra-atom interactions NBONDS: found 61132 intra-atom interactions NBONDS: found 61156 intra-atom interactions NBONDS: found 61189 intra-atom interactions --------------- step= 39250 at 19.62500 ps -------------------------------- | E(kin)+E(total)=883.271 E(kin)=595.565 temperature=295.128 | | Etotal =287.705 grad(E)=69.627 E(BOND)=216.265 E(ANGL)=354.903 | | E(DIHE)=0.000 E(IMPR)=94.002 E(VDW )=-288.446 E(ELEC)=-142.956 | | E(CDIH)=1.592 E(NOE )=37.244 E(PLAN)=15.102 | ------------------------------------------------------------------------------- NBONDS: found 61179 intra-atom interactions NBONDS: found 61196 intra-atom interactions NBONDS: found 61137 intra-atom interactions NBONDS: found 61079 intra-atom interactions NBONDS: found 61066 intra-atom interactions NBONDS: found 61036 intra-atom interactions NBONDS: found 60957 intra-atom interactions NBONDS: found 60956 intra-atom interactions NBONDS: found 60930 intra-atom interactions --------------- step= 39500 at 19.75000 ps -------------------------------- | E(kin)+E(total)=880.549 E(kin)=598.156 temperature=296.411 | | Etotal =282.393 grad(E)=67.770 E(BOND)=219.780 E(ANGL)=340.351 | | E(DIHE)=0.000 E(IMPR)=96.293 E(VDW )=-286.957 E(ELEC)=-134.698 | | E(CDIH)=0.780 E(NOE )=32.585 E(PLAN)=14.260 | ------------------------------------------------------------------------------- NBONDS: found 60903 intra-atom interactions NBONDS: found 60863 intra-atom interactions NBONDS: found 60847 intra-atom interactions NBONDS: found 60889 intra-atom interactions NBONDS: found 60945 intra-atom interactions NBONDS: found 61023 intra-atom interactions NBONDS: found 61101 intra-atom interactions NBONDS: found 61156 intra-atom interactions NBONDS: found 61198 intra-atom interactions --------------- step= 39750 at 19.87500 ps -------------------------------- | E(kin)+E(total)=878.908 E(kin)=620.661 temperature=307.563 | | Etotal =258.247 grad(E)=67.051 E(BOND)=221.278 E(ANGL)=328.147 | | E(DIHE)=0.000 E(IMPR)=79.832 E(VDW )=-281.059 E(ELEC)=-146.516 | | E(CDIH)=2.925 E(NOE )=33.238 E(PLAN)=20.403 | ------------------------------------------------------------------------------- NBONDS: found 61234 intra-atom interactions NBONDS: found 61323 intra-atom interactions NBONDS: found 61367 intra-atom interactions NBONDS: found 61361 intra-atom interactions NBONDS: found 61343 intra-atom interactions NBONDS: found 61263 intra-atom interactions NBONDS: found 61185 intra-atom interactions NBONDS: found 61090 intra-atom interactions --------------- step= 40000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=908.298 E(kin)=590.306 temperature=292.521 | | Etotal =317.992 grad(E)=70.016 E(BOND)=219.161 E(ANGL)=364.846 | | E(DIHE)=0.000 E(IMPR)=96.017 E(VDW )=-287.417 E(ELEC)=-139.625 | | E(CDIH)=0.270 E(NOE )=48.575 E(PLAN)=16.166 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=885.225 E(kin)=605.416 temperature=300.009 | | Etotal =279.809 grad(E)=69.263 E(BOND)=220.221 E(ANGL)=352.620 | | E(DIHE)=0.000 E(IMPR)=87.006 E(VDW )=-287.646 E(ELEC)=-145.298 | | E(CDIH)=1.240 E(NOE )=36.326 E(PLAN)=15.341 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.350 E(kin)=13.595 temperature=6.737 | | Etotal =15.652 grad(E)=1.643 E(BOND)=10.452 E(ANGL)=12.169 | | E(DIHE)=0.000 E(IMPR)=6.148 E(VDW )=3.491 E(ELEC)=5.270 | | E(CDIH)=0.953 E(NOE )=4.698 E(PLAN)=2.203 | ------------------------------------------------------------------------------- --------------- averages for last 40000 steps ----------------------------- | E(kin)+E(total)=886.267 E(kin)=605.345 temperature=299.974 | | Etotal =280.922 grad(E)=67.636 E(BOND)=214.532 E(ANGL)=345.076 | | E(DIHE)=0.000 E(IMPR)=88.511 E(VDW )=-284.010 E(ELEC)=-138.031 | | E(CDIH)=1.164 E(NOE )=38.095 E(PLAN)=15.583 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 40000 steps ----------------------- | E(kin)+E(total)=14.013 E(kin)=13.413 temperature=6.647 | | Etotal =16.762 grad(E)=1.905 E(BOND)=10.808 E(ANGL)=12.719 | | E(DIHE)=0.000 E(IMPR)=6.666 E(VDW )=6.116 E(ELEC)=7.896 | | E(CDIH)=0.997 E(NOE )=5.632 E(PLAN)=2.025 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.05110 0.01885 -0.00570 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 01:10:26 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 61182 intra-atom interactions NBONDS: found 61172 intra-atom interactions NBONDS: found 61182 intra-atom interactions NBONDS: found 61162 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-107.572 grad(E)=24.843 E(BOND)=77.373 E(ANGL)=206.600 | | E(DIHE)=0.000 E(IMPR)=17.291 E(VDW )=-289.788 E(ELEC)=-141.514 | | E(CDIH)=0.022 E(NOE )=8.738 E(PLAN)=13.704 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-292.907 grad(E)=7.106 E(BOND)=7.456 E(ANGL)=100.735 | | E(DIHE)=0.000 E(IMPR)=12.890 E(VDW )=-294.847 E(ELEC)=-142.342 | | E(CDIH)=0.053 E(NOE )=10.202 E(PLAN)=12.946 | ------------------------------------------------------------------------------- NBONDS: found 61126 intra-atom interactions --------------- cycle= 75 ------ stepsize= 0.0001 ----------------------- | Etotal =-313.516 grad(E)=3.491 E(BOND)=5.935 E(ANGL)=85.566 | | E(DIHE)=0.000 E(IMPR)=11.827 E(VDW )=-295.026 E(ELEC)=-142.846 | | E(CDIH)=0.075 E(NOE )=8.969 E(PLAN)=11.984 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-319.374 grad(E)=1.634 E(BOND)=6.109 E(ANGL)=82.570 | | E(DIHE)=0.000 E(IMPR)=11.366 E(VDW )=-295.078 E(ELEC)=-144.815 | | E(CDIH)=0.078 E(NOE )=9.081 E(PLAN)=11.314 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =-322.616 grad(E)=1.640 E(BOND)=5.767 E(ANGL)=81.344 | | E(DIHE)=0.000 E(IMPR)=11.058 E(VDW )=-294.646 E(ELEC)=-146.458 | | E(CDIH)=0.063 E(NOE )=9.328 E(PLAN)=10.928 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-324.955 grad(E)=2.314 E(BOND)=5.756 E(ANGL)=80.743 | | E(DIHE)=0.000 E(IMPR)=11.087 E(VDW )=-294.917 E(ELEC)=-148.543 | | E(CDIH)=0.095 E(NOE )=10.108 E(PLAN)=10.716 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =-326.205 grad(E)=1.308 E(BOND)=5.700 E(ANGL)=80.559 | | E(DIHE)=0.000 E(IMPR)=11.048 E(VDW )=-294.605 E(ELEC)=-149.716 | | E(CDIH)=0.108 E(NOE )=10.064 E(PLAN)=10.636 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-327.519 grad(E)=1.121 E(BOND)=5.560 E(ANGL)=79.985 | | E(DIHE)=0.000 E(IMPR)=11.312 E(VDW )=-294.217 E(ELEC)=-150.812 | | E(CDIH)=0.083 E(NOE )=9.743 E(PLAN)=10.827 | ------------------------------------------------------------------------------- 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 $RMS_BOND set to 0.188621E-02 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 0.000000E+00 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.636 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 0.636034 (real) X-PLOR>evaluate ($v_angl=$violations) EVALUATE: symbol $V_ANGL set to 0.000000E+00 (real) X-PLOR>print threshold=15 dihedrals CODDIH: dihedral type-based parameters retrieved (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 15.000: 0 X-PLOR>evaluate ($rms_dihe=$result) EVALUATE: symbol $RMS_DIHE set to 0.000000E+00 (real) X-PLOR>evaluate ($v_dihe=$violations) EVALUATE: symbol $V_DIHE set to 0.000000E+00 (real) X-PLOR>print threshold=5 impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.327 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 0.327116 (real) X-PLOR>evaluate ($v_impr=$violations) EVALUATE: symbol $V_IMPR set to 0.000000E+00 (real) X-PLOR>print threshold=0.2 noe NOEPRI: RMS diff. = 0.010, #(violat.> 0.2)= 0 of 928 NOEs NOEPRI: RMS diff. class NIL = 0.010, #(viol.> 0.2)= 0 of 928 NOEs X-PLOR>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.102465E-01 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 0 RMS deviation= 0.041 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.409551E-01 (real) X-PLOR>evaluate ($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 5.56008, angle 79.9851, dihedral 0, improper 11.3117, NOE 9.74306, c-dihedral 8.297671E-02, planar 10.8271, VdW -294.217, elec -150.812, total -327.519 RMSD: bond 1.88621E-03, angle 0.636034, dihedral 0, improper 0.327116, NOE 1.024646E-02, c-dihedral 4.095508E-02 Violations: bond 0, angle 0, dihedral 0, improper 0, NOE 0, c-dihedral 0 X-PLOR> X-PLOR>write coordinates output=refine.pdb end ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/refine.pdb opened. X-PLOR> X-PLOR>stop CSTACK: size= 200000 used= 227 current= 0 HEAP: maximum use= 134448 current use= 0 X-PLOR: total CPU time= 2818.7720 s X-PLOR: entry time at 01:09:55 17-Aug-96 X-PLOR: exit time at 01:57:35 17-Aug-96