X-PLOR: V3.840 user: on: Alpha/OSF at: 17-Aug-96 21:08:25 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=121331.319213867 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:17-Aug-96 18:00:12 created by user: COOR>ATOM 1 P GUA A 1 -6.779 11.579 0.276 1.00 0.00 A COOR>ATOM 2 O1P GUA A 1 -7.688 12.334 -0.624 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 58878 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-246.855 grad(E)=3.154 E(BOND)=7.497 E(ANGL)=79.254 | | E(DIHE)=0.000 E(IMPR)=12.308 E(VDW )=-276.201 E(ELEC)=-91.370 | | E(CDIH)=0.239 E(NOE )=12.510 E(PLAN)=8.908 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-257.808 grad(E)=2.027 E(BOND)=7.015 E(ANGL)=79.433 | | E(DIHE)=0.000 E(IMPR)=10.811 E(VDW )=-281.547 E(ELEC)=-94.341 | | E(CDIH)=0.238 E(NOE )=10.080 E(PLAN)=10.503 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =-264.348 grad(E)=3.019 E(BOND)=5.921 E(ANGL)=78.559 | | E(DIHE)=0.000 E(IMPR)=11.299 E(VDW )=-282.802 E(ELEC)=-97.819 | | E(CDIH)=0.200 E(NOE )=9.574 E(PLAN)=10.721 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-270.306 grad(E)=1.968 E(BOND)=6.445 E(ANGL)=78.538 | | E(DIHE)=0.000 E(IMPR)=11.450 E(VDW )=-285.114 E(ELEC)=-103.939 | | E(CDIH)=0.190 E(NOE )=11.294 E(PLAN)=10.829 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =-275.710 grad(E)=2.319 E(BOND)=6.510 E(ANGL)=78.616 | | E(DIHE)=0.000 E(IMPR)=11.723 E(VDW )=-284.888 E(ELEC)=-109.901 | | E(CDIH)=0.147 E(NOE )=11.197 E(PLAN)=10.886 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-279.922 grad(E)=1.713 E(BOND)=6.931 E(ANGL)=79.287 | | E(DIHE)=0.000 E(IMPR)=11.422 E(VDW )=-284.517 E(ELEC)=-115.024 | | E(CDIH)=0.158 E(NOE )=10.716 E(PLAN)=11.105 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =-282.992 grad(E)=1.664 E(BOND)=6.656 E(ANGL)=79.210 | | E(DIHE)=0.000 E(IMPR)=11.200 E(VDW )=-283.744 E(ELEC)=-118.573 | | E(CDIH)=0.160 E(NOE )=10.726 E(PLAN)=11.373 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-285.608 grad(E)=1.334 E(BOND)=6.751 E(ANGL)=79.492 | | E(DIHE)=0.000 E(IMPR)=11.496 E(VDW )=-282.987 E(ELEC)=-122.916 | | E(CDIH)=0.196 E(NOE )=10.905 E(PLAN)=11.455 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR>! Constant temperature SA X-PLOR> X-PLOR>vector do (fbeta=100) (all) ! Coupling to heat bath. SELRPN: 677 atoms have been selected out of 677 X-PLOR>dynamics verlet DYNAmics> iasvel=maxwell DYNAmics> firsttemperature=$t DYNAmics> tbath=$t DYNAmics> tcoup=true DYNAmics> nstep=$steps DYNAmics> timestep=$timestep DYNAmics> nprint=250 DYNAmics> iprfrq=2500 DYNAmics> trajectory=refine.tra DYNAmics> nsavc=200 ! Save trajectory to file. DYNAmics>end ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/refine.tra opened. DYNAMC: number of degrees of freedom= 2031 ASSVEL: velocities assigned at 300.0000 K, SEED= 0.176639105E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.05169 -0.02238 0.03293 velocity [A/ps] : -0.04538 0.14517 -0.39970 ang. mom. [amu A/ps] : 994.35947 26501.64597 -7705.57620 kin. ener. [Kcal/mol] : 1.47424 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.05169 -0.02238 0.03293 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)=309.296 E(kin)=594.904 temperature=294.800 | | Etotal =-285.608 grad(E)=1.334 E(BOND)=6.751 E(ANGL)=79.492 | | E(DIHE)=0.000 E(IMPR)=11.496 E(VDW )=-282.987 E(ELEC)=-122.916 | | E(CDIH)=0.196 E(NOE )=10.905 E(PLAN)=11.455 | ------------------------------------------------------------------------------- NBONDS: found 59354 intra-atom interactions NBONDS: found 59346 intra-atom interactions NBONDS: found 59296 intra-atom interactions NBONDS: found 59282 intra-atom interactions NBONDS: found 59296 intra-atom interactions NBONDS: found 59317 intra-atom interactions WRITEC: CORD sets starting from step 200 are written every 200 steps WRITEC: where 677 atoms are "free" NBONDS: found 59351 intra-atom interactions NBONDS: found 59423 intra-atom interactions --------------- step= 250 at 0.12500 ps -------------------------------- | E(kin)+E(total)=901.447 E(kin)=602.796 temperature=298.711 | | Etotal =298.651 grad(E)=66.050 E(BOND)=212.296 E(ANGL)=340.602 | | E(DIHE)=0.000 E(IMPR)=80.858 E(VDW )=-271.113 E(ELEC)=-116.238 | | E(CDIH)=1.565 E(NOE )=36.012 E(PLAN)=14.669 | ------------------------------------------------------------------------------- NBONDS: found 59490 intra-atom interactions NBONDS: found 59535 intra-atom interactions NBONDS: found 59593 intra-atom interactions NBONDS: found 59612 intra-atom interactions NBONDS: found 59665 intra-atom interactions NBONDS: found 59646 intra-atom interactions %atoms "A -8 -CYT -HO2'" and "A -9 -URI -H5' " only 1.48 A apart NBONDS: found 59614 intra-atom interactions NBONDS: found 59602 intra-atom interactions NBONDS: found 59597 intra-atom interactions NBONDS: found 59600 intra-atom interactions NBONDS: found 59572 intra-atom interactions NBONDS: found 59550 intra-atom interactions --------------- step= 500 at 0.25000 ps -------------------------------- | E(kin)+E(total)=910.646 E(kin)=587.418 temperature=291.090 | | Etotal =323.228 grad(E)=66.686 E(BOND)=227.275 E(ANGL)=345.100 | | E(DIHE)=0.000 E(IMPR)=90.075 E(VDW )=-273.205 E(ELEC)=-131.263 | | E(CDIH)=2.016 E(NOE )=45.316 E(PLAN)=17.913 | ------------------------------------------------------------------------------- NBONDS: found 59497 intra-atom interactions NBONDS: found 59479 intra-atom interactions NBONDS: found 59423 intra-atom interactions NBONDS: found 59398 intra-atom interactions NBONDS: found 59305 intra-atom interactions NBONDS: found 59304 intra-atom interactions NBONDS: found 59257 intra-atom interactions NBONDS: found 59278 intra-atom interactions NBONDS: found 59253 intra-atom interactions NBONDS: found 59319 intra-atom interactions NBONDS: found 59328 intra-atom interactions NBONDS: found 59384 intra-atom interactions NBONDS: found 59434 intra-atom interactions --------------- step= 750 at 0.37500 ps -------------------------------- | E(kin)+E(total)=880.890 E(kin)=619.811 temperature=307.142 | | Etotal =261.079 grad(E)=63.029 E(BOND)=196.312 E(ANGL)=325.028 | | E(DIHE)=0.000 E(IMPR)=79.773 E(VDW )=-275.201 E(ELEC)=-131.736 | | E(CDIH)=1.494 E(NOE )=49.698 E(PLAN)=15.711 | ------------------------------------------------------------------------------- NBONDS: found 59458 intra-atom interactions NBONDS: found 59511 intra-atom interactions NBONDS: found 59536 intra-atom interactions NBONDS: found 59537 intra-atom interactions NBONDS: found 59550 intra-atom interactions NBONDS: found 59584 intra-atom interactions NBONDS: found 59564 intra-atom interactions NBONDS: found 59530 intra-atom interactions NBONDS: found 59511 intra-atom interactions NBONDS: found 59494 intra-atom interactions NBONDS: found 59535 intra-atom interactions NBONDS: found 59550 intra-atom interactions --------------- step= 1000 at 0.50000 ps -------------------------------- | E(kin)+E(total)=896.443 E(kin)=592.586 temperature=293.651 | | Etotal =303.857 grad(E)=66.421 E(BOND)=207.896 E(ANGL)=343.636 | | E(DIHE)=0.000 E(IMPR)=89.529 E(VDW )=-280.064 E(ELEC)=-121.757 | | E(CDIH)=2.414 E(NOE )=49.589 E(PLAN)=12.613 | ------------------------------------------------------------------------------- NBONDS: found 59573 intra-atom interactions NBONDS: found 59630 intra-atom interactions NBONDS: found 59712 intra-atom interactions NBONDS: found 59683 intra-atom interactions NBONDS: found 59745 intra-atom interactions NBONDS: found 59805 intra-atom interactions NBONDS: found 59818 intra-atom interactions NBONDS: found 59875 intra-atom interactions NBONDS: found 59898 intra-atom interactions --------------- step= 1250 at 0.62500 ps -------------------------------- | E(kin)+E(total)=884.656 E(kin)=608.879 temperature=301.725 | | Etotal =275.777 grad(E)=66.695 E(BOND)=202.282 E(ANGL)=331.641 | | E(DIHE)=0.000 E(IMPR)=82.737 E(VDW )=-270.040 E(ELEC)=-128.357 | | E(CDIH)=1.635 E(NOE )=39.484 E(PLAN)=16.396 | ------------------------------------------------------------------------------- NBONDS: found 59937 intra-atom interactions NBONDS: found 59970 intra-atom interactions NBONDS: found 60000 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.43 A apart NBONDS: found 59965 intra-atom interactions NBONDS: found 59955 intra-atom interactions NBONDS: found 59954 intra-atom interactions NBONDS: found 59909 intra-atom interactions NBONDS: found 59854 intra-atom interactions NBONDS: found 59783 intra-atom interactions --------------- step= 1500 at 0.75000 ps -------------------------------- | E(kin)+E(total)=900.272 E(kin)=608.165 temperature=301.371 | | Etotal =292.107 grad(E)=67.008 E(BOND)=197.802 E(ANGL)=346.444 | | E(DIHE)=0.000 E(IMPR)=86.640 E(VDW )=-274.777 E(ELEC)=-119.667 | | E(CDIH)=0.513 E(NOE )=41.864 E(PLAN)=13.289 | ------------------------------------------------------------------------------- NBONDS: found 59769 intra-atom interactions NBONDS: found 59713 intra-atom interactions NBONDS: found 59683 intra-atom interactions NBONDS: found 59682 intra-atom interactions NBONDS: found 59653 intra-atom interactions NBONDS: found 59707 intra-atom interactions NBONDS: found 59755 intra-atom interactions NBONDS: found 59920 intra-atom interactions --------------- step= 1750 at 0.87500 ps -------------------------------- | E(kin)+E(total)=900.266 E(kin)=621.436 temperature=307.948 | | Etotal =278.830 grad(E)=65.021 E(BOND)=197.289 E(ANGL)=341.387 | | E(DIHE)=0.000 E(IMPR)=94.962 E(VDW )=-287.341 E(ELEC)=-124.158 | | E(CDIH)=0.735 E(NOE )=39.827 E(PLAN)=16.129 | ------------------------------------------------------------------------------- NBONDS: found 60018 intra-atom interactions NBONDS: found 60064 intra-atom interactions NBONDS: found 60048 intra-atom interactions NBONDS: found 60056 intra-atom interactions NBONDS: found 60059 intra-atom interactions %atoms "A -1 -GUA -O5T " and "A -1 -GUA -H3' " only 1.39 A apart NBONDS: found 60119 intra-atom interactions %atoms "A -1 -GUA -O5T " and "A -1 -GUA -H3' " only 1.34 A apart NBONDS: found 60098 intra-atom interactions --------------- step= 2000 at 1.00000 ps -------------------------------- | E(kin)+E(total)=910.778 E(kin)=622.096 temperature=308.275 | | Etotal =288.682 grad(E)=64.773 E(BOND)=215.255 E(ANGL)=323.457 | | E(DIHE)=0.000 E(IMPR)=99.600 E(VDW )=-284.996 E(ELEC)=-127.740 | | E(CDIH)=2.209 E(NOE )=41.754 E(PLAN)=19.143 | ------------------------------------------------------------------------------- %atoms "A -1 -GUA -O5T " and "A -1 -GUA -H3' " only 1.40 A apart NBONDS: found 60180 intra-atom interactions %atoms "A -1 -GUA -O5T " and "A -1 -GUA -H3' " only 1.44 A apart NBONDS: found 60191 intra-atom interactions NBONDS: found 60304 intra-atom interactions NBONDS: found 60343 intra-atom interactions NBONDS: found 60363 intra-atom interactions NBONDS: found 60428 intra-atom interactions NBONDS: found 60512 intra-atom interactions NBONDS: found 60558 intra-atom interactions NBONDS: found 60611 intra-atom interactions --------------- step= 2250 at 1.12500 ps -------------------------------- | E(kin)+E(total)=890.056 E(kin)=608.283 temperature=301.430 | | Etotal =281.773 grad(E)=67.586 E(BOND)=219.193 E(ANGL)=324.406 | | E(DIHE)=0.000 E(IMPR)=91.014 E(VDW )=-282.175 E(ELEC)=-128.062 | | E(CDIH)=0.495 E(NOE )=34.661 E(PLAN)=22.241 | ------------------------------------------------------------------------------- NBONDS: found 60641 intra-atom interactions NBONDS: found 60683 intra-atom interactions NBONDS: found 60738 intra-atom interactions NBONDS: found 60794 intra-atom interactions NBONDS: found 60818 intra-atom interactions NBONDS: found 60837 intra-atom interactions NBONDS: found 60840 intra-atom interactions NBONDS: found 60806 intra-atom interactions NBONDS: found 60850 intra-atom interactions NBONDS: found 60833 intra-atom interactions --------------- step= 2500 at 1.25000 ps -------------------------------- | E(kin)+E(total)=902.998 E(kin)=612.923 temperature=303.729 | | Etotal =290.075 grad(E)=66.521 E(BOND)=213.088 E(ANGL)=339.298 | | E(DIHE)=0.000 E(IMPR)=83.785 E(VDW )=-271.961 E(ELEC)=-122.869 | | E(CDIH)=0.148 E(NOE )=32.073 E(PLAN)=16.512 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=892.265 E(kin)=603.278 temperature=298.949 | | Etotal =288.988 grad(E)=66.165 E(BOND)=206.909 E(ANGL)=333.023 | | E(DIHE)=0.000 E(IMPR)=90.015 E(VDW )=-276.944 E(ELEC)=-124.815 | | E(CDIH)=1.778 E(NOE )=42.156 E(PLAN)=16.865 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=40.094 E(kin)=22.285 temperature=11.043 | | Etotal =27.960 grad(E)=2.024 E(BOND)=11.809 E(ANGL)=15.453 | | E(DIHE)=0.000 E(IMPR)=7.485 E(VDW )=5.302 E(ELEC)=6.290 | | E(CDIH)=1.217 E(NOE )=5.896 E(PLAN)=2.560 | ------------------------------------------------------------------------------- NBONDS: found 60821 intra-atom interactions NBONDS: found 60818 intra-atom interactions NBONDS: found 60868 intra-atom interactions NBONDS: found 60938 intra-atom interactions NBONDS: found 61030 intra-atom interactions NBONDS: found 61032 intra-atom interactions NBONDS: found 61120 intra-atom interactions --------------- step= 2750 at 1.37500 ps -------------------------------- | E(kin)+E(total)=898.789 E(kin)=601.444 temperature=298.041 | | Etotal =297.346 grad(E)=66.612 E(BOND)=190.815 E(ANGL)=365.069 | | E(DIHE)=0.000 E(IMPR)=88.104 E(VDW )=-284.434 E(ELEC)=-113.505 | | E(CDIH)=0.898 E(NOE )=36.880 E(PLAN)=13.518 | ------------------------------------------------------------------------------- NBONDS: found 61144 intra-atom interactions NBONDS: found 61131 intra-atom interactions NBONDS: found 61134 intra-atom interactions NBONDS: found 61029 intra-atom interactions NBONDS: found 60932 intra-atom interactions NBONDS: found 60876 intra-atom interactions --------------- step= 3000 at 1.50000 ps -------------------------------- | E(kin)+E(total)=876.807 E(kin)=606.575 temperature=300.583 | | Etotal =270.233 grad(E)=64.353 E(BOND)=207.847 E(ANGL)=328.742 | | E(DIHE)=0.000 E(IMPR)=82.185 E(VDW )=-285.422 E(ELEC)=-119.595 | | E(CDIH)=0.280 E(NOE )=41.088 E(PLAN)=15.107 | ------------------------------------------------------------------------------- NBONDS: found 60857 intra-atom interactions NBONDS: found 60773 intra-atom interactions NBONDS: found 60764 intra-atom interactions NBONDS: found 60747 intra-atom interactions NBONDS: found 60826 intra-atom interactions NBONDS: found 60891 intra-atom interactions NBONDS: found 60990 intra-atom interactions NBONDS: found 60939 intra-atom interactions --------------- step= 3250 at 1.62500 ps -------------------------------- | E(kin)+E(total)=881.467 E(kin)=604.407 temperature=299.509 | | Etotal =277.060 grad(E)=66.634 E(BOND)=208.301 E(ANGL)=319.024 | | E(DIHE)=0.000 E(IMPR)=101.272 E(VDW )=-273.020 E(ELEC)=-142.531 | | E(CDIH)=4.289 E(NOE )=41.890 E(PLAN)=17.836 | ------------------------------------------------------------------------------- NBONDS: found 60953 intra-atom interactions NBONDS: found 60913 intra-atom interactions NBONDS: found 60872 intra-atom interactions NBONDS: found 60896 intra-atom interactions NBONDS: found 60891 intra-atom interactions NBONDS: found 60851 intra-atom interactions NBONDS: found 60840 intra-atom interactions NBONDS: found 60885 intra-atom interactions NBONDS: found 60853 intra-atom interactions --------------- step= 3500 at 1.75000 ps -------------------------------- | E(kin)+E(total)=890.651 E(kin)=606.515 temperature=300.554 | | Etotal =284.136 grad(E)=67.857 E(BOND)=190.944 E(ANGL)=351.828 | | E(DIHE)=0.000 E(IMPR)=91.921 E(VDW )=-287.008 E(ELEC)=-126.704 | | E(CDIH)=0.029 E(NOE )=45.980 E(PLAN)=17.147 | ------------------------------------------------------------------------------- NBONDS: found 60900 intra-atom interactions NBONDS: found 60952 intra-atom interactions NBONDS: found 60943 intra-atom interactions NBONDS: found 61022 intra-atom interactions NBONDS: found 61089 intra-atom interactions NBONDS: found 61244 intra-atom interactions NBONDS: found 61381 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.43 A apart NBONDS: found 61484 intra-atom interactions --------------- step= 3750 at 1.87500 ps -------------------------------- | E(kin)+E(total)=902.323 E(kin)=610.377 temperature=302.467 | | Etotal =291.946 grad(E)=65.699 E(BOND)=202.472 E(ANGL)=350.111 | | E(DIHE)=0.000 E(IMPR)=90.642 E(VDW )=-277.818 E(ELEC)=-129.712 | | E(CDIH)=1.105 E(NOE )=40.148 E(PLAN)=14.998 | ------------------------------------------------------------------------------- NBONDS: found 61683 intra-atom interactions NBONDS: found 61773 intra-atom interactions NBONDS: found 61864 intra-atom interactions NBONDS: found 61969 intra-atom interactions NBONDS: found 61917 intra-atom interactions NBONDS: found 61860 intra-atom interactions --------------- step= 4000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=875.700 E(kin)=624.184 temperature=309.310 | | Etotal =251.516 grad(E)=66.826 E(BOND)=198.254 E(ANGL)=325.519 | | E(DIHE)=0.000 E(IMPR)=90.942 E(VDW )=-285.487 E(ELEC)=-124.673 | | E(CDIH)=1.807 E(NOE )=28.905 E(PLAN)=16.248 | ------------------------------------------------------------------------------- NBONDS: found 61825 intra-atom interactions NBONDS: found 61761 intra-atom interactions NBONDS: found 61700 intra-atom interactions NBONDS: found 61596 intra-atom interactions NBONDS: found 61458 intra-atom interactions NBONDS: found 61353 intra-atom interactions NBONDS: found 61329 intra-atom interactions --------------- step= 4250 at 2.12500 ps -------------------------------- | E(kin)+E(total)=885.977 E(kin)=592.799 temperature=293.757 | | Etotal =293.178 grad(E)=67.459 E(BOND)=222.902 E(ANGL)=327.083 | | E(DIHE)=0.000 E(IMPR)=84.051 E(VDW )=-281.689 E(ELEC)=-122.482 | | E(CDIH)=2.231 E(NOE )=49.276 E(PLAN)=11.805 | ------------------------------------------------------------------------------- NBONDS: found 61275 intra-atom interactions NBONDS: found 61304 intra-atom interactions NBONDS: found 61302 intra-atom interactions NBONDS: found 61326 intra-atom interactions NBONDS: found 61504 intra-atom interactions NBONDS: found 61591 intra-atom interactions NBONDS: found 61679 intra-atom interactions --------------- step= 4500 at 2.25000 ps -------------------------------- | E(kin)+E(total)=870.358 E(kin)=598.309 temperature=296.487 | | Etotal =272.049 grad(E)=67.270 E(BOND)=208.434 E(ANGL)=341.365 | | E(DIHE)=0.000 E(IMPR)=87.007 E(VDW )=-288.585 E(ELEC)=-133.789 | | E(CDIH)=2.032 E(NOE )=40.117 E(PLAN)=15.468 | ------------------------------------------------------------------------------- NBONDS: found 61720 intra-atom interactions NBONDS: found 61656 intra-atom interactions NBONDS: found 61658 intra-atom interactions NBONDS: found 61599 intra-atom interactions NBONDS: found 61555 intra-atom interactions NBONDS: found 61522 intra-atom interactions NBONDS: found 61498 intra-atom interactions NBONDS: found 61506 intra-atom interactions NBONDS: found 61425 intra-atom interactions --------------- step= 4750 at 2.37500 ps -------------------------------- | E(kin)+E(total)=899.431 E(kin)=606.051 temperature=300.324 | | Etotal =293.380 grad(E)=66.866 E(BOND)=214.890 E(ANGL)=332.246 | | E(DIHE)=0.000 E(IMPR)=93.990 E(VDW )=-285.989 E(ELEC)=-123.005 | | E(CDIH)=2.275 E(NOE )=42.236 E(PLAN)=16.736 | ------------------------------------------------------------------------------- NBONDS: found 61430 intra-atom interactions NBONDS: found 61422 intra-atom interactions NBONDS: found 61389 intra-atom interactions NBONDS: found 61359 intra-atom interactions NBONDS: found 61348 intra-atom interactions NBONDS: found 61293 intra-atom interactions NBONDS: found 61257 intra-atom interactions NBONDS: found 61183 intra-atom interactions NBONDS: found 61126 intra-atom interactions NBONDS: found 61106 intra-atom interactions NBONDS: found 61059 intra-atom interactions --------------- step= 5000 at 2.50000 ps -------------------------------- | E(kin)+E(total)=872.204 E(kin)=610.753 temperature=302.654 | | Etotal =261.451 grad(E)=67.470 E(BOND)=208.830 E(ANGL)=313.098 | | E(DIHE)=0.000 E(IMPR)=95.311 E(VDW )=-282.447 E(ELEC)=-127.728 | | E(CDIH)=1.211 E(NOE )=37.471 E(PLAN)=15.705 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=886.015 E(kin)=605.599 temperature=300.100 | | Etotal =280.416 grad(E)=67.001 E(BOND)=206.213 E(ANGL)=335.410 | | E(DIHE)=0.000 E(IMPR)=90.541 E(VDW )=-282.488 E(ELEC)=-126.373 | | E(CDIH)=1.381 E(NOE )=40.654 E(PLAN)=15.078 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=11.825 E(kin)=12.264 temperature=6.077 | | Etotal =16.682 grad(E)=1.404 E(BOND)=9.941 E(ANGL)=11.236 | | E(DIHE)=0.000 E(IMPR)=5.805 E(VDW )=4.335 E(ELEC)=7.326 | | E(CDIH)=1.080 E(NOE )=5.907 E(PLAN)=2.168 | ------------------------------------------------------------------------------- --------------- averages for last 5000 steps ----------------------------- | E(kin)+E(total)=889.140 E(kin)=604.438 temperature=299.525 | | Etotal =284.702 grad(E)=66.583 E(BOND)=206.561 E(ANGL)=334.216 | | E(DIHE)=0.000 E(IMPR)=90.278 E(VDW )=-279.716 E(ELEC)=-125.594 | | E(CDIH)=1.580 E(NOE )=41.405 E(PLAN)=15.972 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5000 steps ----------------------- | E(kin)+E(total)=29.723 E(kin)=18.024 temperature=8.932 | | Etotal =23.418 grad(E)=1.791 E(BOND)=10.921 E(ANGL)=13.563 | | E(DIHE)=0.000 E(IMPR)=6.703 E(VDW )=5.580 E(ELEC)=6.872 | | E(CDIH)=1.167 E(NOE )=5.949 E(PLAN)=2.535 | ------------------------------------------------------------------------------- NBONDS: found 61115 intra-atom interactions NBONDS: found 61113 intra-atom interactions NBONDS: found 61133 intra-atom interactions NBONDS: found 61180 intra-atom interactions NBONDS: found 61121 intra-atom interactions NBONDS: found 61103 intra-atom interactions NBONDS: found 61147 intra-atom interactions NBONDS: found 61058 intra-atom interactions --------------- step= 5250 at 2.62500 ps -------------------------------- | E(kin)+E(total)=883.510 E(kin)=618.369 temperature=306.428 | | Etotal =265.141 grad(E)=64.432 E(BOND)=211.510 E(ANGL)=331.296 | | E(DIHE)=0.000 E(IMPR)=91.406 E(VDW )=-284.851 E(ELEC)=-138.612 | | E(CDIH)=2.484 E(NOE )=38.331 E(PLAN)=13.577 | ------------------------------------------------------------------------------- NBONDS: found 60994 intra-atom interactions NBONDS: found 61011 intra-atom interactions NBONDS: found 61039 intra-atom interactions NBONDS: found 61039 intra-atom interactions NBONDS: found 61079 intra-atom interactions NBONDS: found 61082 intra-atom interactions NBONDS: found 61096 intra-atom interactions NBONDS: found 61130 intra-atom interactions NBONDS: found 61178 intra-atom interactions --------------- step= 5500 at 2.75000 ps -------------------------------- | E(kin)+E(total)=864.647 E(kin)=586.286 temperature=290.529 | | Etotal =278.361 grad(E)=67.071 E(BOND)=220.104 E(ANGL)=339.607 | | E(DIHE)=0.000 E(IMPR)=85.445 E(VDW )=-285.012 E(ELEC)=-139.464 | | E(CDIH)=2.460 E(NOE )=39.224 E(PLAN)=15.997 | ------------------------------------------------------------------------------- NBONDS: found 61222 intra-atom interactions NBONDS: found 61305 intra-atom interactions NBONDS: found 61439 intra-atom interactions NBONDS: found 61414 intra-atom interactions NBONDS: found 61424 intra-atom interactions NBONDS: found 61331 intra-atom interactions NBONDS: found 61282 intra-atom interactions --------------- step= 5750 at 2.87500 ps -------------------------------- | E(kin)+E(total)=870.437 E(kin)=593.751 temperature=294.228 | | Etotal =276.686 grad(E)=66.886 E(BOND)=225.435 E(ANGL)=326.325 | | E(DIHE)=0.000 E(IMPR)=83.646 E(VDW )=-281.665 E(ELEC)=-135.718 | | E(CDIH)=3.490 E(NOE )=39.294 E(PLAN)=15.879 | ------------------------------------------------------------------------------- NBONDS: found 61217 intra-atom interactions NBONDS: found 61112 intra-atom interactions NBONDS: found 61014 intra-atom interactions NBONDS: found 60889 intra-atom interactions NBONDS: found 60823 intra-atom interactions NBONDS: found 60787 intra-atom interactions NBONDS: found 60778 intra-atom interactions NBONDS: found 60806 intra-atom interactions --------------- step= 6000 at 3.00000 ps -------------------------------- | E(kin)+E(total)=878.462 E(kin)=595.519 temperature=295.104 | | Etotal =282.944 grad(E)=64.047 E(BOND)=216.838 E(ANGL)=340.587 | | E(DIHE)=0.000 E(IMPR)=78.094 E(VDW )=-280.993 E(ELEC)=-136.379 | | E(CDIH)=0.652 E(NOE )=42.585 E(PLAN)=21.560 | ------------------------------------------------------------------------------- NBONDS: found 60784 intra-atom interactions NBONDS: found 60805 intra-atom interactions NBONDS: found 60802 intra-atom interactions %atoms "A -8 -CYT -HO2'" and "A -9 -URI -H5' " only 1.46 A apart NBONDS: found 60841 intra-atom interactions NBONDS: found 60899 intra-atom interactions NBONDS: found 60872 intra-atom interactions NBONDS: found 60871 intra-atom interactions NBONDS: found 60873 intra-atom interactions NBONDS: found 60906 intra-atom interactions NBONDS: found 60858 intra-atom interactions NBONDS: found 60835 intra-atom interactions --------------- step= 6250 at 3.12500 ps -------------------------------- | E(kin)+E(total)=869.726 E(kin)=606.908 temperature=300.748 | | Etotal =262.819 grad(E)=67.365 E(BOND)=227.806 E(ANGL)=318.280 | | E(DIHE)=0.000 E(IMPR)=87.519 E(VDW )=-279.836 E(ELEC)=-141.406 | | E(CDIH)=2.735 E(NOE )=28.775 E(PLAN)=18.945 | ------------------------------------------------------------------------------- NBONDS: found 60744 intra-atom interactions NBONDS: found 60676 intra-atom interactions NBONDS: found 60652 intra-atom interactions NBONDS: found 60615 intra-atom interactions NBONDS: found 60579 intra-atom interactions NBONDS: found 60596 intra-atom interactions NBONDS: found 60565 intra-atom interactions NBONDS: found 60531 intra-atom interactions --------------- step= 6500 at 3.25000 ps -------------------------------- | E(kin)+E(total)=901.904 E(kin)=613.040 temperature=303.787 | | Etotal =288.864 grad(E)=66.895 E(BOND)=208.609 E(ANGL)=332.691 | | E(DIHE)=0.000 E(IMPR)=83.795 E(VDW )=-278.595 E(ELEC)=-133.222 | | E(CDIH)=3.105 E(NOE )=51.509 E(PLAN)=20.973 | ------------------------------------------------------------------------------- NBONDS: found 60579 intra-atom interactions NBONDS: found 60643 intra-atom interactions NBONDS: found 60651 intra-atom interactions NBONDS: found 60700 intra-atom interactions NBONDS: found 60762 intra-atom interactions NBONDS: found 60792 intra-atom interactions NBONDS: found 60872 intra-atom interactions NBONDS: found 60880 intra-atom interactions NBONDS: found 60925 intra-atom interactions NBONDS: found 60925 intra-atom interactions --------------- step= 6750 at 3.37500 ps -------------------------------- | E(kin)+E(total)=881.079 E(kin)=616.185 temperature=305.346 | | Etotal =264.894 grad(E)=65.215 E(BOND)=207.775 E(ANGL)=339.960 | | E(DIHE)=0.000 E(IMPR)=79.407 E(VDW )=-292.820 E(ELEC)=-133.476 | | E(CDIH)=2.975 E(NOE )=43.083 E(PLAN)=17.989 | ------------------------------------------------------------------------------- NBONDS: found 60950 intra-atom interactions NBONDS: found 60987 intra-atom interactions NBONDS: found 60979 intra-atom interactions NBONDS: found 60986 intra-atom interactions NBONDS: found 60959 intra-atom interactions NBONDS: found 60932 intra-atom interactions NBONDS: found 60903 intra-atom interactions NBONDS: found 60952 intra-atom interactions NBONDS: found 60934 intra-atom interactions --------------- step= 7000 at 3.50000 ps -------------------------------- | E(kin)+E(total)=894.234 E(kin)=618.483 temperature=306.485 | | Etotal =275.750 grad(E)=66.144 E(BOND)=216.870 E(ANGL)=323.559 | | E(DIHE)=0.000 E(IMPR)=97.841 E(VDW )=-276.710 E(ELEC)=-143.715 | | E(CDIH)=1.009 E(NOE )=44.335 E(PLAN)=12.562 | ------------------------------------------------------------------------------- NBONDS: found 60888 intra-atom interactions NBONDS: found 60896 intra-atom interactions NBONDS: found 60893 intra-atom interactions NBONDS: found 60869 intra-atom interactions NBONDS: found 60872 intra-atom interactions NBONDS: found 60875 intra-atom interactions NBONDS: found 60898 intra-atom interactions NBONDS: found 60910 intra-atom interactions NBONDS: found 60935 intra-atom interactions --------------- step= 7250 at 3.62500 ps -------------------------------- | E(kin)+E(total)=911.962 E(kin)=623.935 temperature=309.186 | | Etotal =288.027 grad(E)=66.181 E(BOND)=199.045 E(ANGL)=353.957 | | E(DIHE)=0.000 E(IMPR)=89.036 E(VDW )=-276.538 E(ELEC)=-138.217 | | E(CDIH)=1.071 E(NOE )=45.005 E(PLAN)=14.669 | ------------------------------------------------------------------------------- NBONDS: found 60950 intra-atom interactions NBONDS: found 60945 intra-atom interactions NBONDS: found 61000 intra-atom interactions NBONDS: found 60981 intra-atom interactions NBONDS: found 61073 intra-atom interactions NBONDS: found 61148 intra-atom interactions NBONDS: found 61259 intra-atom interactions --------------- step= 7500 at 3.75000 ps -------------------------------- | E(kin)+E(total)=885.400 E(kin)=590.101 temperature=292.420 | | Etotal =295.299 grad(E)=66.292 E(BOND)=210.033 E(ANGL)=345.145 | | E(DIHE)=0.000 E(IMPR)=89.838 E(VDW )=-276.834 E(ELEC)=-136.005 | | E(CDIH)=0.467 E(NOE )=47.465 E(PLAN)=15.191 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=879.306 E(kin)=605.414 temperature=300.008 | | Etotal =273.891 grad(E)=66.648 E(BOND)=212.106 E(ANGL)=337.804 | | E(DIHE)=0.000 E(IMPR)=86.495 E(VDW )=-283.682 E(ELEC)=-137.929 | | E(CDIH)=1.549 E(NOE )=40.962 E(PLAN)=16.586 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=11.523 E(kin)=12.594 temperature=6.241 | | Etotal =16.606 grad(E)=1.359 E(BOND)=9.848 E(ANGL)=11.649 | | E(DIHE)=0.000 E(IMPR)=6.188 E(VDW )=3.971 E(ELEC)=4.624 | | E(CDIH)=1.130 E(NOE )=6.094 E(PLAN)=2.146 | ------------------------------------------------------------------------------- --------------- averages for last 7500 steps ----------------------------- | E(kin)+E(total)=885.862 E(kin)=604.764 temperature=299.686 | | Etotal =281.098 grad(E)=66.605 E(BOND)=208.409 E(ANGL)=335.412 | | E(DIHE)=0.000 E(IMPR)=89.017 E(VDW )=-281.038 E(ELEC)=-129.706 | | E(CDIH)=1.570 E(NOE )=41.257 E(PLAN)=16.176 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 7500 steps ----------------------- | E(kin)+E(total)=25.587 E(kin)=16.421 temperature=8.137 | | Etotal =21.988 grad(E)=1.660 E(BOND)=10.894 E(ANGL)=13.066 | | E(DIHE)=0.000 E(IMPR)=6.775 E(VDW )=5.432 E(ELEC)=8.510 | | E(CDIH)=1.155 E(NOE )=6.001 E(PLAN)=2.429 | ------------------------------------------------------------------------------- NBONDS: found 61207 intra-atom interactions NBONDS: found 61264 intra-atom interactions NBONDS: found 61201 intra-atom interactions NBONDS: found 61261 intra-atom interactions NBONDS: found 61277 intra-atom interactions NBONDS: found 61222 intra-atom interactions NBONDS: found 61176 intra-atom interactions NBONDS: found 61134 intra-atom interactions NBONDS: found 61147 intra-atom interactions --------------- step= 7750 at 3.87500 ps -------------------------------- | E(kin)+E(total)=890.826 E(kin)=606.327 temperature=300.461 | | Etotal =284.499 grad(E)=67.223 E(BOND)=217.118 E(ANGL)=338.483 | | E(DIHE)=0.000 E(IMPR)=82.664 E(VDW )=-286.485 E(ELEC)=-121.862 | | E(CDIH)=1.428 E(NOE )=36.961 E(PLAN)=16.192 | ------------------------------------------------------------------------------- NBONDS: found 61188 intra-atom interactions NBONDS: found 61231 intra-atom interactions NBONDS: found 61283 intra-atom interactions NBONDS: found 61331 intra-atom interactions NBONDS: found 61360 intra-atom interactions NBONDS: found 61350 intra-atom interactions NBONDS: found 61327 intra-atom interactions --------------- step= 8000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=865.927 E(kin)=616.046 temperature=305.277 | | Etotal =249.881 grad(E)=65.421 E(BOND)=211.301 E(ANGL)=330.131 | | E(DIHE)=0.000 E(IMPR)=71.928 E(VDW )=-277.545 E(ELEC)=-138.172 | | E(CDIH)=2.054 E(NOE )=36.901 E(PLAN)=13.282 | ------------------------------------------------------------------------------- NBONDS: found 61271 intra-atom interactions NBONDS: found 61277 intra-atom interactions NBONDS: found 61275 intra-atom interactions NBONDS: found 61240 intra-atom interactions NBONDS: found 61240 intra-atom interactions %atoms "A -10 -CYT -HO2'" and "A -11 -ADE -H5' " only 1.39 A apart NBONDS: found 61174 intra-atom interactions NBONDS: found 61097 intra-atom interactions NBONDS: found 61039 intra-atom interactions NBONDS: found 61025 intra-atom interactions --------------- step= 8250 at 4.12500 ps -------------------------------- | E(kin)+E(total)=883.173 E(kin)=601.825 temperature=298.229 | | Etotal =281.348 grad(E)=68.212 E(BOND)=218.442 E(ANGL)=344.476 | | E(DIHE)=0.000 E(IMPR)=83.754 E(VDW )=-278.887 E(ELEC)=-140.319 | | E(CDIH)=0.406 E(NOE )=34.982 E(PLAN)=18.494 | ------------------------------------------------------------------------------- NBONDS: found 60961 intra-atom interactions NBONDS: found 60912 intra-atom interactions NBONDS: found 60858 intra-atom interactions NBONDS: found 60827 intra-atom interactions NBONDS: found 60823 intra-atom interactions NBONDS: found 60814 intra-atom interactions NBONDS: found 60860 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.47 A apart NBONDS: found 60896 intra-atom interactions --------------- step= 8500 at 4.25000 ps -------------------------------- | E(kin)+E(total)=876.597 E(kin)=610.022 temperature=302.292 | | Etotal =266.575 grad(E)=66.451 E(BOND)=210.244 E(ANGL)=327.484 | | E(DIHE)=0.000 E(IMPR)=84.124 E(VDW )=-283.121 E(ELEC)=-132.168 | | E(CDIH)=1.412 E(NOE )=45.715 E(PLAN)=12.885 | ------------------------------------------------------------------------------- NBONDS: found 60980 intra-atom interactions NBONDS: found 61064 intra-atom interactions NBONDS: found 61181 intra-atom interactions NBONDS: found 61290 intra-atom interactions NBONDS: found 61361 intra-atom interactions NBONDS: found 61369 intra-atom interactions --------------- step= 8750 at 4.37500 ps -------------------------------- | E(kin)+E(total)=883.289 E(kin)=584.221 temperature=289.506 | | Etotal =299.068 grad(E)=67.310 E(BOND)=237.842 E(ANGL)=344.121 | | E(DIHE)=0.000 E(IMPR)=88.485 E(VDW )=-286.217 E(ELEC)=-140.549 | | E(CDIH)=0.413 E(NOE )=39.982 E(PLAN)=14.990 | ------------------------------------------------------------------------------- NBONDS: found 61396 intra-atom interactions NBONDS: found 61382 intra-atom interactions NBONDS: found 61408 intra-atom interactions NBONDS: found 61387 intra-atom interactions NBONDS: found 61474 intra-atom interactions NBONDS: found 61473 intra-atom interactions --------------- step= 9000 at 4.50000 ps -------------------------------- | E(kin)+E(total)=893.156 E(kin)=621.600 temperature=308.029 | | Etotal =271.556 grad(E)=64.200 E(BOND)=211.916 E(ANGL)=324.142 | | E(DIHE)=0.000 E(IMPR)=92.468 E(VDW )=-276.453 E(ELEC)=-131.445 | | E(CDIH)=0.896 E(NOE )=35.901 E(PLAN)=14.131 | ------------------------------------------------------------------------------- NBONDS: found 61523 intra-atom interactions NBONDS: found 61558 intra-atom interactions NBONDS: found 61640 intra-atom interactions NBONDS: found 61684 intra-atom interactions NBONDS: found 61708 intra-atom interactions NBONDS: found 61791 intra-atom interactions NBONDS: found 61797 intra-atom interactions NBONDS: found 61777 intra-atom interactions --------------- step= 9250 at 4.62500 ps -------------------------------- | E(kin)+E(total)=889.328 E(kin)=611.480 temperature=303.014 | | Etotal =277.847 grad(E)=66.718 E(BOND)=209.968 E(ANGL)=338.349 | | E(DIHE)=0.000 E(IMPR)=87.963 E(VDW )=-279.695 E(ELEC)=-131.772 | | E(CDIH)=0.632 E(NOE )=37.315 E(PLAN)=15.087 | ------------------------------------------------------------------------------- NBONDS: found 61756 intra-atom interactions NBONDS: found 61682 intra-atom interactions NBONDS: found 61636 intra-atom interactions NBONDS: found 61573 intra-atom interactions NBONDS: found 61534 intra-atom interactions NBONDS: found 61488 intra-atom interactions NBONDS: found 61417 intra-atom interactions NBONDS: found 61412 intra-atom interactions --------------- step= 9500 at 4.75000 ps -------------------------------- | E(kin)+E(total)=873.882 E(kin)=617.397 temperature=305.946 | | Etotal =256.485 grad(E)=65.895 E(BOND)=213.701 E(ANGL)=320.336 | | E(DIHE)=0.000 E(IMPR)=89.400 E(VDW )=-284.268 E(ELEC)=-140.917 | | E(CDIH)=2.340 E(NOE )=38.169 E(PLAN)=17.724 | ------------------------------------------------------------------------------- NBONDS: found 61302 intra-atom interactions NBONDS: found 61204 intra-atom interactions NBONDS: found 61180 intra-atom interactions NBONDS: found 61167 intra-atom interactions NBONDS: found 61133 intra-atom interactions NBONDS: found 61145 intra-atom interactions NBONDS: found 61204 intra-atom interactions --------------- step= 9750 at 4.87500 ps -------------------------------- | E(kin)+E(total)=884.928 E(kin)=602.997 temperature=298.810 | | Etotal =281.931 grad(E)=68.726 E(BOND)=211.934 E(ANGL)=357.699 | | E(DIHE)=0.000 E(IMPR)=78.965 E(VDW )=-282.929 E(ELEC)=-143.302 | | E(CDIH)=2.172 E(NOE )=39.795 E(PLAN)=17.598 | ------------------------------------------------------------------------------- NBONDS: found 61196 intra-atom interactions NBONDS: found 61401 intra-atom interactions NBONDS: found 61492 intra-atom interactions NBONDS: found 61539 intra-atom interactions NBONDS: found 61556 intra-atom interactions NBONDS: found 61588 intra-atom interactions --------------- step= 10000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=894.572 E(kin)=600.840 temperature=297.742 | | Etotal =293.732 grad(E)=66.647 E(BOND)=215.604 E(ANGL)=357.238 | | E(DIHE)=0.000 E(IMPR)=79.066 E(VDW )=-284.540 E(ELEC)=-130.337 | | E(CDIH)=1.435 E(NOE )=39.713 E(PLAN)=15.552 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=882.545 E(kin)=605.445 temperature=300.023 | | Etotal =277.100 grad(E)=66.730 E(BOND)=215.319 E(ANGL)=334.350 | | E(DIHE)=0.000 E(IMPR)=86.728 E(VDW )=-281.739 E(ELEC)=-135.502 | | E(CDIH)=1.448 E(NOE )=40.787 E(PLAN)=15.711 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.270 E(kin)=12.282 temperature=6.086 | | Etotal =15.630 grad(E)=1.356 E(BOND)=9.709 E(ANGL)=10.793 | | E(DIHE)=0.000 E(IMPR)=6.275 E(VDW )=4.538 E(ELEC)=5.246 | | E(CDIH)=1.065 E(NOE )=5.773 E(PLAN)=2.186 | ------------------------------------------------------------------------------- --------------- averages for last 10000 steps ----------------------------- | E(kin)+E(total)=885.033 E(kin)=604.934 temperature=299.770 | | Etotal =280.099 grad(E)=66.636 E(BOND)=210.137 E(ANGL)=335.147 | | E(DIHE)=0.000 E(IMPR)=88.445 E(VDW )=-281.213 E(ELEC)=-131.155 | | E(CDIH)=1.539 E(NOE )=41.140 E(PLAN)=16.060 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10000 steps ----------------------- | E(kin)+E(total)=22.792 E(kin)=15.493 temperature=7.677 | | Etotal =20.656 grad(E)=1.590 E(BOND)=11.024 E(ANGL)=12.545 | | E(DIHE)=0.000 E(IMPR)=6.727 E(VDW )=5.232 E(ELEC)=8.216 | | E(CDIH)=1.135 E(NOE )=5.949 E(PLAN)=2.379 | ------------------------------------------------------------------------------- NBONDS: found 61609 intra-atom interactions NBONDS: found 61609 intra-atom interactions NBONDS: found 61628 intra-atom interactions NBONDS: found 61628 intra-atom interactions NBONDS: found 61692 intra-atom interactions NBONDS: found 61770 intra-atom interactions NBONDS: found 61833 intra-atom interactions NBONDS: found 61940 intra-atom interactions --------------- step= 10250 at 5.12500 ps -------------------------------- | E(kin)+E(total)=874.252 E(kin)=622.755 temperature=308.601 | | Etotal =251.497 grad(E)=63.665 E(BOND)=193.516 E(ANGL)=335.879 | | E(DIHE)=0.000 E(IMPR)=74.481 E(VDW )=-287.745 E(ELEC)=-130.900 | | E(CDIH)=2.033 E(NOE )=51.741 E(PLAN)=12.492 | ------------------------------------------------------------------------------- NBONDS: found 62039 intra-atom interactions NBONDS: found 62124 intra-atom interactions NBONDS: found 62176 intra-atom interactions NBONDS: found 62277 intra-atom interactions NBONDS: found 62404 intra-atom interactions NBONDS: found 62429 intra-atom interactions --------------- step= 10500 at 5.25000 ps -------------------------------- | E(kin)+E(total)=886.641 E(kin)=604.750 temperature=299.679 | | Etotal =281.890 grad(E)=66.190 E(BOND)=217.379 E(ANGL)=337.093 | | E(DIHE)=0.000 E(IMPR)=89.827 E(VDW )=-283.411 E(ELEC)=-142.170 | | E(CDIH)=1.943 E(NOE )=45.378 E(PLAN)=15.852 | ------------------------------------------------------------------------------- NBONDS: found 62457 intra-atom interactions NBONDS: found 62407 intra-atom interactions NBONDS: found 62317 intra-atom interactions NBONDS: found 62348 intra-atom interactions NBONDS: found 62332 intra-atom interactions NBONDS: found 62279 intra-atom interactions NBONDS: found 62235 intra-atom interactions --------------- step= 10750 at 5.37500 ps -------------------------------- | E(kin)+E(total)=878.789 E(kin)=598.325 temperature=296.495 | | Etotal =280.464 grad(E)=68.361 E(BOND)=215.481 E(ANGL)=355.278 | | E(DIHE)=0.000 E(IMPR)=81.588 E(VDW )=-291.284 E(ELEC)=-147.839 | | E(CDIH)=0.081 E(NOE )=46.181 E(PLAN)=20.979 | ------------------------------------------------------------------------------- NBONDS: found 62249 intra-atom interactions NBONDS: found 62258 intra-atom interactions NBONDS: found 62324 intra-atom interactions NBONDS: found 62412 intra-atom interactions NBONDS: found 62507 intra-atom interactions NBONDS: found 62593 intra-atom interactions NBONDS: found 62646 intra-atom interactions --------------- step= 11000 at 5.50000 ps -------------------------------- | E(kin)+E(total)=880.493 E(kin)=631.527 temperature=312.948 | | Etotal =248.965 grad(E)=64.860 E(BOND)=205.714 E(ANGL)=330.626 | | E(DIHE)=0.000 E(IMPR)=84.083 E(VDW )=-278.541 E(ELEC)=-146.381 | | E(CDIH)=0.727 E(NOE )=35.570 E(PLAN)=17.168 | ------------------------------------------------------------------------------- NBONDS: found 62698 intra-atom interactions NBONDS: found 62780 intra-atom interactions NBONDS: found 62766 intra-atom interactions NBONDS: found 62800 intra-atom interactions NBONDS: found 62733 intra-atom interactions NBONDS: found 62645 intra-atom interactions NBONDS: found 62623 intra-atom interactions --------------- step= 11250 at 5.62500 ps -------------------------------- | E(kin)+E(total)=870.911 E(kin)=595.032 temperature=294.863 | | Etotal =275.879 grad(E)=64.920 E(BOND)=214.766 E(ANGL)=344.995 | | E(DIHE)=0.000 E(IMPR)=84.059 E(VDW )=-282.826 E(ELEC)=-143.173 | | E(CDIH)=2.881 E(NOE )=42.023 E(PLAN)=13.153 | ------------------------------------------------------------------------------- NBONDS: found 62539 intra-atom interactions NBONDS: found 62560 intra-atom interactions NBONDS: found 62689 intra-atom interactions NBONDS: found 62758 intra-atom interactions NBONDS: found 62852 intra-atom interactions NBONDS: found 62900 intra-atom interactions NBONDS: found 62850 intra-atom interactions --------------- step= 11500 at 5.75000 ps -------------------------------- | E(kin)+E(total)=866.485 E(kin)=604.465 temperature=299.538 | | Etotal =262.021 grad(E)=68.695 E(BOND)=204.508 E(ANGL)=355.466 | | E(DIHE)=0.000 E(IMPR)=86.885 E(VDW )=-290.431 E(ELEC)=-153.747 | | E(CDIH)=2.108 E(NOE )=39.383 E(PLAN)=17.849 | ------------------------------------------------------------------------------- NBONDS: found 62865 intra-atom interactions NBONDS: found 62882 intra-atom interactions NBONDS: found 62933 intra-atom interactions NBONDS: found 62830 intra-atom interactions %atoms "A -11 -ADE -O2' " and "A -12 -URI -H5' " only 1.43 A apart %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.47 A apart NBONDS: found 62740 intra-atom interactions NBONDS: found 62681 intra-atom interactions NBONDS: found 62518 intra-atom interactions NBONDS: found 62390 intra-atom interactions NBONDS: found 62326 intra-atom interactions --------------- step= 11750 at 5.87500 ps -------------------------------- | E(kin)+E(total)=862.685 E(kin)=602.409 temperature=298.519 | | Etotal =260.276 grad(E)=69.162 E(BOND)=209.551 E(ANGL)=341.263 | | E(DIHE)=0.000 E(IMPR)=90.304 E(VDW )=-288.735 E(ELEC)=-151.643 | | E(CDIH)=1.148 E(NOE )=41.882 E(PLAN)=16.505 | ------------------------------------------------------------------------------- NBONDS: found 62204 intra-atom interactions NBONDS: found 62120 intra-atom interactions NBONDS: found 62031 intra-atom interactions NBONDS: found 61973 intra-atom interactions NBONDS: found 61970 intra-atom interactions NBONDS: found 61931 intra-atom interactions NBONDS: found 61951 intra-atom interactions --------------- step= 12000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=882.758 E(kin)=625.637 temperature=310.030 | | Etotal =257.120 grad(E)=66.167 E(BOND)=218.387 E(ANGL)=340.084 | | E(DIHE)=0.000 E(IMPR)=79.819 E(VDW )=-284.159 E(ELEC)=-153.753 | | E(CDIH)=0.308 E(NOE )=41.088 E(PLAN)=15.346 | ------------------------------------------------------------------------------- NBONDS: found 61959 intra-atom interactions NBONDS: found 62067 intra-atom interactions NBONDS: found 62052 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.47 A apart NBONDS: found 62051 intra-atom interactions %atoms "A -8 -CYT -O2 " and "A -14 -ADE -H62 " only 1.42 A apart NBONDS: found 62037 intra-atom interactions NBONDS: found 62024 intra-atom interactions --------------- step= 12250 at 6.12500 ps -------------------------------- | E(kin)+E(total)=882.395 E(kin)=609.560 temperature=302.063 | | Etotal =272.835 grad(E)=65.682 E(BOND)=205.573 E(ANGL)=353.408 | | E(DIHE)=0.000 E(IMPR)=85.245 E(VDW )=-276.522 E(ELEC)=-146.449 | | E(CDIH)=1.203 E(NOE )=32.576 E(PLAN)=17.800 | ------------------------------------------------------------------------------- NBONDS: found 61922 intra-atom interactions NBONDS: found 61895 intra-atom interactions NBONDS: found 61952 intra-atom interactions NBONDS: found 61990 intra-atom interactions NBONDS: found 62063 intra-atom interactions NBONDS: found 62119 intra-atom interactions --------------- step= 12500 at 6.25000 ps -------------------------------- | E(kin)+E(total)=889.361 E(kin)=599.373 temperature=297.014 | | Etotal =289.988 grad(E)=68.694 E(BOND)=214.318 E(ANGL)=353.503 | | E(DIHE)=0.000 E(IMPR)=86.595 E(VDW )=-284.939 E(ELEC)=-139.030 | | E(CDIH)=2.579 E(NOE )=41.361 E(PLAN)=15.601 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=875.146 E(kin)=605.511 temperature=300.056 | | Etotal =269.635 grad(E)=67.110 E(BOND)=210.564 E(ANGL)=343.414 | | E(DIHE)=0.000 E(IMPR)=85.864 E(VDW )=-283.836 E(ELEC)=-145.772 | | E(CDIH)=1.283 E(NOE )=42.143 E(PLAN)=15.974 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=10.856 E(kin)=12.321 temperature=6.106 | | Etotal =15.990 grad(E)=1.330 E(BOND)=9.520 E(ANGL)=11.789 | | E(DIHE)=0.000 E(IMPR)=6.051 E(VDW )=4.262 E(ELEC)=7.125 | | E(CDIH)=0.992 E(NOE )=4.974 E(PLAN)=2.205 | ------------------------------------------------------------------------------- --------------- averages for last 12500 steps ----------------------------- | E(kin)+E(total)=883.055 E(kin)=605.049 temperature=299.827 | | Etotal =278.006 grad(E)=66.731 E(BOND)=210.222 E(ANGL)=336.800 | | E(DIHE)=0.000 E(IMPR)=87.929 E(VDW )=-281.738 E(ELEC)=-134.078 | | E(CDIH)=1.488 E(NOE )=41.341 E(PLAN)=16.043 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 12500 steps ----------------------- | E(kin)+E(total)=21.326 E(kin)=14.915 temperature=7.391 | | Etotal =20.249 grad(E)=1.553 E(BOND)=10.741 E(ANGL)=12.831 | | E(DIHE)=0.000 E(IMPR)=6.677 E(VDW )=5.160 E(ELEC)=9.916 | | E(CDIH)=1.112 E(NOE )=5.781 E(PLAN)=2.346 | ------------------------------------------------------------------------------- NBONDS: found 62182 intra-atom interactions NBONDS: found 62179 intra-atom interactions NBONDS: found 62278 intra-atom interactions NBONDS: found 62267 intra-atom interactions NBONDS: found 62305 intra-atom interactions NBONDS: found 62299 intra-atom interactions NBONDS: found 62287 intra-atom interactions --------------- step= 12750 at 6.37500 ps -------------------------------- | E(kin)+E(total)=862.781 E(kin)=593.345 temperature=294.027 | | Etotal =269.436 grad(E)=66.566 E(BOND)=229.944 E(ANGL)=330.478 | | E(DIHE)=0.000 E(IMPR)=76.388 E(VDW )=-288.528 E(ELEC)=-136.135 | | E(CDIH)=4.308 E(NOE )=38.524 E(PLAN)=14.456 | ------------------------------------------------------------------------------- NBONDS: found 62267 intra-atom interactions NBONDS: found 62177 intra-atom interactions NBONDS: found 62127 intra-atom interactions NBONDS: found 62034 intra-atom interactions NBONDS: found 62039 intra-atom interactions --------------- step= 13000 at 6.50000 ps -------------------------------- | E(kin)+E(total)=886.668 E(kin)=620.546 temperature=307.506 | | Etotal =266.123 grad(E)=65.911 E(BOND)=193.678 E(ANGL)=339.136 | | E(DIHE)=0.000 E(IMPR)=94.242 E(VDW )=-280.755 E(ELEC)=-143.165 | | E(CDIH)=5.275 E(NOE )=39.560 E(PLAN)=18.151 | ------------------------------------------------------------------------------- NBONDS: found 61993 intra-atom interactions NBONDS: found 61937 intra-atom interactions NBONDS: found 61875 intra-atom interactions NBONDS: found 61907 intra-atom interactions NBONDS: found 61901 intra-atom interactions NBONDS: found 61806 intra-atom interactions NBONDS: found 61768 intra-atom interactions NBONDS: found 61795 intra-atom interactions --------------- step= 13250 at 6.62500 ps -------------------------------- | E(kin)+E(total)=870.947 E(kin)=559.684 temperature=277.347 | | Etotal =311.264 grad(E)=69.341 E(BOND)=226.861 E(ANGL)=355.577 | | E(DIHE)=0.000 E(IMPR)=99.515 E(VDW )=-280.277 E(ELEC)=-136.947 | | E(CDIH)=1.576 E(NOE )=28.858 E(PLAN)=16.101 | ------------------------------------------------------------------------------- NBONDS: found 61732 intra-atom interactions NBONDS: found 61708 intra-atom interactions NBONDS: found 61672 intra-atom interactions NBONDS: found 61584 intra-atom interactions NBONDS: found 61622 intra-atom interactions NBONDS: found 61611 intra-atom interactions NBONDS: found 61671 intra-atom interactions --------------- step= 13500 at 6.75000 ps -------------------------------- | E(kin)+E(total)=891.411 E(kin)=593.410 temperature=294.060 | | Etotal =298.001 grad(E)=69.665 E(BOND)=213.933 E(ANGL)=347.924 | | E(DIHE)=0.000 E(IMPR)=89.512 E(VDW )=-286.036 E(ELEC)=-131.834 | | E(CDIH)=2.132 E(NOE )=48.198 E(PLAN)=14.172 | ------------------------------------------------------------------------------- NBONDS: found 61671 intra-atom interactions NBONDS: found 61598 intra-atom interactions NBONDS: found 61654 intra-atom interactions NBONDS: found 61639 intra-atom interactions NBONDS: found 61635 intra-atom interactions NBONDS: found 61584 intra-atom interactions NBONDS: found 61604 intra-atom interactions NBONDS: found 61633 intra-atom interactions --------------- step= 13750 at 6.87500 ps -------------------------------- | E(kin)+E(total)=879.662 E(kin)=596.597 temperature=295.639 | | Etotal =283.065 grad(E)=67.826 E(BOND)=216.611 E(ANGL)=341.230 | | E(DIHE)=0.000 E(IMPR)=91.418 E(VDW )=-281.958 E(ELEC)=-134.946 | | E(CDIH)=0.685 E(NOE )=36.413 E(PLAN)=13.611 | ------------------------------------------------------------------------------- NBONDS: found 61704 intra-atom interactions NBONDS: found 61772 intra-atom interactions NBONDS: found 61832 intra-atom interactions NBONDS: found 61854 intra-atom interactions NBONDS: found 61929 intra-atom interactions NBONDS: found 61960 intra-atom interactions --------------- step= 14000 at 7.00000 ps -------------------------------- | E(kin)+E(total)=889.567 E(kin)=602.061 temperature=298.346 | | Etotal =287.506 grad(E)=68.050 E(BOND)=223.287 E(ANGL)=343.388 | | E(DIHE)=0.000 E(IMPR)=89.680 E(VDW )=-283.505 E(ELEC)=-144.051 | | E(CDIH)=0.452 E(NOE )=42.662 E(PLAN)=15.593 | ------------------------------------------------------------------------------- NBONDS: found 61947 intra-atom interactions NBONDS: found 61948 intra-atom interactions NBONDS: found 61948 intra-atom interactions NBONDS: found 61917 intra-atom interactions NBONDS: found 61861 intra-atom interactions NBONDS: found 61827 intra-atom interactions NBONDS: found 61812 intra-atom interactions --------------- step= 14250 at 7.12500 ps -------------------------------- | E(kin)+E(total)=865.597 E(kin)=619.425 temperature=306.951 | | Etotal =246.172 grad(E)=64.917 E(BOND)=213.117 E(ANGL)=317.858 | | E(DIHE)=0.000 E(IMPR)=92.160 E(VDW )=-288.145 E(ELEC)=-148.900 | | E(CDIH)=1.128 E(NOE )=42.416 E(PLAN)=16.539 | ------------------------------------------------------------------------------- NBONDS: found 61809 intra-atom interactions NBONDS: found 61818 intra-atom interactions NBONDS: found 61870 intra-atom interactions NBONDS: found 61896 intra-atom interactions NBONDS: found 61914 intra-atom interactions NBONDS: found 61853 intra-atom interactions NBONDS: found 61835 intra-atom interactions --------------- step= 14500 at 7.25000 ps -------------------------------- | E(kin)+E(total)=894.218 E(kin)=599.828 temperature=297.240 | | Etotal =294.390 grad(E)=67.857 E(BOND)=227.062 E(ANGL)=342.634 | | E(DIHE)=0.000 E(IMPR)=96.394 E(VDW )=-287.766 E(ELEC)=-140.090 | | E(CDIH)=0.765 E(NOE )=38.869 E(PLAN)=16.523 | ------------------------------------------------------------------------------- NBONDS: found 61910 intra-atom interactions NBONDS: found 61982 intra-atom interactions NBONDS: found 61950 intra-atom interactions NBONDS: found 62051 intra-atom interactions NBONDS: found 62151 intra-atom interactions NBONDS: found 62203 intra-atom interactions --------------- step= 14750 at 7.37500 ps -------------------------------- | E(kin)+E(total)=870.566 E(kin)=597.636 temperature=296.154 | | Etotal =272.930 grad(E)=67.886 E(BOND)=216.266 E(ANGL)=337.081 | | E(DIHE)=0.000 E(IMPR)=89.353 E(VDW )=-289.108 E(ELEC)=-144.622 | | E(CDIH)=3.692 E(NOE )=41.914 E(PLAN)=18.354 | ------------------------------------------------------------------------------- NBONDS: found 62209 intra-atom interactions NBONDS: found 62291 intra-atom interactions NBONDS: found 62252 intra-atom interactions NBONDS: found 62210 intra-atom interactions NBONDS: found 62205 intra-atom interactions NBONDS: found 62179 intra-atom interactions NBONDS: found 62187 intra-atom interactions --------------- step= 15000 at 7.50000 ps -------------------------------- | E(kin)+E(total)=881.070 E(kin)=608.079 temperature=301.329 | | Etotal =272.991 grad(E)=67.080 E(BOND)=219.854 E(ANGL)=342.593 | | E(DIHE)=0.000 E(IMPR)=84.789 E(VDW )=-282.961 E(ELEC)=-138.526 | | E(CDIH)=0.180 E(NOE )=30.580 E(PLAN)=16.483 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=879.231 E(kin)=605.510 temperature=300.056 | | Etotal =273.720 grad(E)=67.189 E(BOND)=212.717 E(ANGL)=341.061 | | E(DIHE)=0.000 E(IMPR)=87.730 E(VDW )=-284.372 E(ELEC)=-139.359 | | E(CDIH)=1.318 E(NOE )=39.152 E(PLAN)=15.473 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.825 E(kin)=12.212 temperature=6.052 | | Etotal =14.655 grad(E)=1.420 E(BOND)=9.260 E(ANGL)=11.738 | | E(DIHE)=0.000 E(IMPR)=6.213 E(VDW )=4.554 E(ELEC)=5.260 | | E(CDIH)=1.182 E(NOE )=5.044 E(PLAN)=1.588 | ------------------------------------------------------------------------------- --------------- averages for last 15000 steps ----------------------------- | E(kin)+E(total)=882.418 E(kin)=605.126 temperature=299.865 | | Etotal =277.292 grad(E)=66.807 E(BOND)=210.638 E(ANGL)=337.510 | | E(DIHE)=0.000 E(IMPR)=87.895 E(VDW )=-282.177 E(ELEC)=-134.958 | | E(CDIH)=1.460 E(NOE )=40.976 E(PLAN)=15.948 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 15000 steps ----------------------- | E(kin)+E(total)=19.849 E(kin)=14.500 temperature=7.185 | | Etotal =19.494 grad(E)=1.541 E(BOND)=10.550 E(ANGL)=12.755 | | E(DIHE)=0.000 E(IMPR)=6.603 E(VDW )=5.159 E(ELEC)=9.510 | | E(CDIH)=1.126 E(NOE )=5.723 E(PLAN)=2.247 | ------------------------------------------------------------------------------- NBONDS: found 62210 intra-atom interactions NBONDS: found 62237 intra-atom interactions NBONDS: found 62256 intra-atom interactions NBONDS: found 62240 intra-atom interactions NBONDS: found 62288 intra-atom interactions NBONDS: found 62265 intra-atom interactions NBONDS: found 62243 intra-atom interactions NBONDS: found 62206 intra-atom interactions NBONDS: found 62170 intra-atom interactions --------------- step= 15250 at 7.62500 ps -------------------------------- | E(kin)+E(total)=862.880 E(kin)=592.719 temperature=293.717 | | Etotal =270.161 grad(E)=68.161 E(BOND)=220.825 E(ANGL)=333.535 | | E(DIHE)=0.000 E(IMPR)=93.408 E(VDW )=-287.171 E(ELEC)=-139.882 | | E(CDIH)=2.178 E(NOE )=31.377 E(PLAN)=15.891 | ------------------------------------------------------------------------------- NBONDS: found 62125 intra-atom interactions NBONDS: found 62148 intra-atom interactions NBONDS: found 62216 intra-atom interactions NBONDS: found 62226 intra-atom interactions NBONDS: found 62324 intra-atom interactions NBONDS: found 62412 intra-atom interactions --------------- step= 15500 at 7.75000 ps -------------------------------- | E(kin)+E(total)=889.728 E(kin)=584.465 temperature=289.627 | | Etotal =305.263 grad(E)=67.969 E(BOND)=228.681 E(ANGL)=359.249 | | E(DIHE)=0.000 E(IMPR)=93.167 E(VDW )=-284.693 E(ELEC)=-152.287 | | E(CDIH)=0.442 E(NOE )=42.904 E(PLAN)=17.799 | ------------------------------------------------------------------------------- NBONDS: found 62484 intra-atom interactions NBONDS: found 62569 intra-atom interactions NBONDS: found 62599 intra-atom interactions NBONDS: found 62594 intra-atom interactions NBONDS: found 62567 intra-atom interactions NBONDS: found 62533 intra-atom interactions NBONDS: found 62438 intra-atom interactions NBONDS: found 62394 intra-atom interactions --------------- step= 15750 at 7.87500 ps -------------------------------- | E(kin)+E(total)=899.681 E(kin)=640.318 temperature=317.304 | | Etotal =259.364 grad(E)=67.523 E(BOND)=205.974 E(ANGL)=351.157 | | E(DIHE)=0.000 E(IMPR)=81.194 E(VDW )=-288.723 E(ELEC)=-138.911 | | E(CDIH)=1.364 E(NOE )=31.333 E(PLAN)=15.976 | ------------------------------------------------------------------------------- NBONDS: found 62267 intra-atom interactions NBONDS: found 62151 intra-atom interactions NBONDS: found 62049 intra-atom interactions NBONDS: found 61975 intra-atom interactions NBONDS: found 61901 intra-atom interactions NBONDS: found 61868 intra-atom interactions NBONDS: found 61890 intra-atom interactions --------------- step= 16000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=906.001 E(kin)=626.051 temperature=310.235 | | Etotal =279.950 grad(E)=67.847 E(BOND)=211.727 E(ANGL)=352.689 | | E(DIHE)=0.000 E(IMPR)=83.776 E(VDW )=-284.697 E(ELEC)=-144.296 | | E(CDIH)=0.138 E(NOE )=46.194 E(PLAN)=14.418 | ------------------------------------------------------------------------------- NBONDS: found 61762 intra-atom interactions NBONDS: found 61743 intra-atom interactions NBONDS: found 61781 intra-atom interactions NBONDS: found 61755 intra-atom interactions NBONDS: found 61748 intra-atom interactions NBONDS: found 61775 intra-atom interactions NBONDS: found 61749 intra-atom interactions --------------- step= 16250 at 8.12500 ps -------------------------------- | E(kin)+E(total)=886.612 E(kin)=606.362 temperature=300.478 | | Etotal =280.250 grad(E)=68.004 E(BOND)=216.827 E(ANGL)=360.155 | | E(DIHE)=0.000 E(IMPR)=75.314 E(VDW )=-282.737 E(ELEC)=-143.830 | | E(CDIH)=0.826 E(NOE )=37.535 E(PLAN)=16.161 | ------------------------------------------------------------------------------- NBONDS: found 61721 intra-atom interactions NBONDS: found 61757 intra-atom interactions NBONDS: found 61788 intra-atom interactions NBONDS: found 61788 intra-atom interactions NBONDS: found 61856 intra-atom interactions NBONDS: found 61878 intra-atom interactions NBONDS: found 61886 intra-atom interactions NBONDS: found 61861 intra-atom interactions NBONDS: found 61863 intra-atom interactions --------------- step= 16500 at 8.25000 ps -------------------------------- | E(kin)+E(total)=900.707 E(kin)=611.276 temperature=302.913 | | Etotal =289.431 grad(E)=71.330 E(BOND)=232.459 E(ANGL)=351.702 | | E(DIHE)=0.000 E(IMPR)=80.948 E(VDW )=-283.060 E(ELEC)=-144.055 | | E(CDIH)=1.402 E(NOE )=30.421 E(PLAN)=19.613 | ------------------------------------------------------------------------------- NBONDS: found 61793 intra-atom interactions NBONDS: found 61712 intra-atom interactions NBONDS: found 61704 intra-atom interactions NBONDS: found 61678 intra-atom interactions NBONDS: found 61579 intra-atom interactions NBONDS: found 61583 intra-atom interactions NBONDS: found 61621 intra-atom interactions NBONDS: found 61608 intra-atom interactions --------------- step= 16750 at 8.37500 ps -------------------------------- | E(kin)+E(total)=876.480 E(kin)=608.669 temperature=301.621 | | Etotal =267.811 grad(E)=67.367 E(BOND)=207.874 E(ANGL)=349.752 | | E(DIHE)=0.000 E(IMPR)=88.538 E(VDW )=-283.111 E(ELEC)=-147.439 | | E(CDIH)=1.813 E(NOE )=33.358 E(PLAN)=17.027 | ------------------------------------------------------------------------------- NBONDS: found 61643 intra-atom interactions NBONDS: found 61641 intra-atom interactions NBONDS: found 61601 intra-atom interactions NBONDS: found 61654 intra-atom interactions NBONDS: found 61721 intra-atom interactions NBONDS: found 61754 intra-atom interactions NBONDS: found 61739 intra-atom interactions --------------- step= 17000 at 8.50000 ps -------------------------------- | E(kin)+E(total)=865.877 E(kin)=598.224 temperature=296.445 | | Etotal =267.653 grad(E)=66.887 E(BOND)=210.092 E(ANGL)=362.010 | | E(DIHE)=0.000 E(IMPR)=87.547 E(VDW )=-288.627 E(ELEC)=-151.205 | | E(CDIH)=1.684 E(NOE )=29.617 E(PLAN)=16.536 | ------------------------------------------------------------------------------- NBONDS: found 61842 intra-atom interactions NBONDS: found 61841 intra-atom interactions NBONDS: found 61873 intra-atom interactions NBONDS: found 61915 intra-atom interactions NBONDS: found 61902 intra-atom interactions NBONDS: found 62030 intra-atom interactions --------------- step= 17250 at 8.62500 ps -------------------------------- | E(kin)+E(total)=875.397 E(kin)=607.994 temperature=301.286 | | Etotal =267.403 grad(E)=66.050 E(BOND)=213.890 E(ANGL)=336.902 | | E(DIHE)=0.000 E(IMPR)=92.750 E(VDW )=-285.992 E(ELEC)=-147.855 | | E(CDIH)=2.331 E(NOE )=38.539 E(PLAN)=16.838 | ------------------------------------------------------------------------------- NBONDS: found 62108 intra-atom interactions NBONDS: found 62220 intra-atom interactions NBONDS: found 62236 intra-atom interactions NBONDS: found 62326 intra-atom interactions NBONDS: found 62313 intra-atom interactions NBONDS: found 62293 intra-atom interactions NBONDS: found 62317 intra-atom interactions --------------- step= 17500 at 8.75000 ps -------------------------------- | E(kin)+E(total)=882.109 E(kin)=613.609 temperature=304.069 | | Etotal =268.500 grad(E)=66.135 E(BOND)=209.869 E(ANGL)=349.130 | | E(DIHE)=0.000 E(IMPR)=90.229 E(VDW )=-292.582 E(ELEC)=-140.848 | | E(CDIH)=3.102 E(NOE )=35.953 E(PLAN)=13.647 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=882.419 E(kin)=605.483 temperature=300.042 | | Etotal =276.936 grad(E)=67.357 E(BOND)=218.267 E(ANGL)=347.485 | | E(DIHE)=0.000 E(IMPR)=86.726 E(VDW )=-285.613 E(ELEC)=-144.231 | | E(CDIH)=1.524 E(NOE )=37.163 E(PLAN)=15.614 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.666 E(kin)=12.514 temperature=6.201 | | Etotal =15.383 grad(E)=1.318 E(BOND)=9.795 E(ANGL)=11.612 | | E(DIHE)=0.000 E(IMPR)=5.809 E(VDW )=4.207 E(ELEC)=5.158 | | E(CDIH)=1.217 E(NOE )=5.596 E(PLAN)=1.545 | ------------------------------------------------------------------------------- --------------- averages for last 17500 steps ----------------------------- | E(kin)+E(total)=882.418 E(kin)=605.177 temperature=299.891 | | Etotal =277.241 grad(E)=66.886 E(BOND)=211.728 E(ANGL)=338.935 | | E(DIHE)=0.000 E(IMPR)=87.728 E(VDW )=-282.668 E(ELEC)=-136.283 | | E(CDIH)=1.469 E(NOE )=40.431 E(PLAN)=15.900 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 17500 steps ----------------------- | E(kin)+E(total)=18.737 E(kin)=14.234 temperature=7.054 | | Etotal =18.962 grad(E)=1.524 E(BOND)=10.781 E(ANGL)=13.072 | | E(DIHE)=0.000 E(IMPR)=6.508 E(VDW )=5.175 E(ELEC)=9.583 | | E(CDIH)=1.140 E(NOE )=5.859 E(PLAN)=2.164 | ------------------------------------------------------------------------------- NBONDS: found 62282 intra-atom interactions NBONDS: found 62264 intra-atom interactions NBONDS: found 62303 intra-atom interactions NBONDS: found 62320 intra-atom interactions NBONDS: found 62205 intra-atom interactions NBONDS: found 62196 intra-atom interactions --------------- step= 17750 at 8.87500 ps -------------------------------- | E(kin)+E(total)=884.562 E(kin)=636.009 temperature=315.169 | | Etotal =248.553 grad(E)=64.209 E(BOND)=207.364 E(ANGL)=334.795 | | E(DIHE)=0.000 E(IMPR)=86.553 E(VDW )=-287.531 E(ELEC)=-142.440 | | E(CDIH)=0.000 E(NOE )=33.799 E(PLAN)=16.013 | ------------------------------------------------------------------------------- NBONDS: found 62183 intra-atom interactions NBONDS: found 62184 intra-atom interactions NBONDS: found 62203 intra-atom interactions NBONDS: found 62254 intra-atom interactions NBONDS: found 62254 intra-atom interactions NBONDS: found 62281 intra-atom interactions --------------- step= 18000 at 9.00000 ps -------------------------------- | E(kin)+E(total)=876.475 E(kin)=596.391 temperature=295.537 | | Etotal =280.084 grad(E)=66.801 E(BOND)=213.013 E(ANGL)=359.009 | | E(DIHE)=0.000 E(IMPR)=78.083 E(VDW )=-292.785 E(ELEC)=-141.019 | | E(CDIH)=0.114 E(NOE )=49.512 E(PLAN)=14.157 | ------------------------------------------------------------------------------- NBONDS: found 62331 intra-atom interactions NBONDS: found 62391 intra-atom interactions NBONDS: found 62397 intra-atom interactions NBONDS: found 62440 intra-atom interactions NBONDS: found 62578 intra-atom interactions NBONDS: found 62642 intra-atom interactions --------------- step= 18250 at 9.12500 ps -------------------------------- | E(kin)+E(total)=892.741 E(kin)=622.009 temperature=308.232 | | Etotal =270.732 grad(E)=63.755 E(BOND)=202.850 E(ANGL)=364.769 | | E(DIHE)=0.000 E(IMPR)=86.198 E(VDW )=-288.308 E(ELEC)=-141.956 | | E(CDIH)=0.745 E(NOE )=29.569 E(PLAN)=16.865 | ------------------------------------------------------------------------------- NBONDS: found 62705 intra-atom interactions NBONDS: found 62670 intra-atom interactions NBONDS: found 62655 intra-atom interactions NBONDS: found 62631 intra-atom interactions NBONDS: found 62555 intra-atom interactions NBONDS: found 62444 intra-atom interactions --------------- step= 18500 at 9.25000 ps -------------------------------- | E(kin)+E(total)=886.756 E(kin)=600.894 temperature=297.768 | | Etotal =285.862 grad(E)=66.162 E(BOND)=209.911 E(ANGL)=356.931 | | E(DIHE)=0.000 E(IMPR)=83.410 E(VDW )=-283.677 E(ELEC)=-138.344 | | E(CDIH)=2.056 E(NOE )=39.522 E(PLAN)=16.054 | ------------------------------------------------------------------------------- NBONDS: found 62347 intra-atom interactions NBONDS: found 62300 intra-atom interactions NBONDS: found 62156 intra-atom interactions NBONDS: found 62177 intra-atom interactions NBONDS: found 62068 intra-atom interactions NBONDS: found 61938 intra-atom interactions NBONDS: found 61960 intra-atom interactions --------------- step= 18750 at 9.37500 ps -------------------------------- | E(kin)+E(total)=877.537 E(kin)=601.304 temperature=297.972 | | Etotal =276.233 grad(E)=64.931 E(BOND)=235.206 E(ANGL)=336.852 | | E(DIHE)=0.000 E(IMPR)=79.654 E(VDW )=-286.460 E(ELEC)=-137.445 | | E(CDIH)=0.068 E(NOE )=32.119 E(PLAN)=16.239 | ------------------------------------------------------------------------------- NBONDS: found 61951 intra-atom interactions NBONDS: found 61886 intra-atom interactions NBONDS: found 61872 intra-atom interactions NBONDS: found 61849 intra-atom interactions NBONDS: found 61827 intra-atom interactions NBONDS: found 61798 intra-atom interactions NBONDS: found 61829 intra-atom interactions NBONDS: found 61839 intra-atom interactions --------------- step= 19000 at 9.50000 ps -------------------------------- | E(kin)+E(total)=889.597 E(kin)=615.402 temperature=304.958 | | Etotal =274.195 grad(E)=67.674 E(BOND)=210.511 E(ANGL)=358.790 | | E(DIHE)=0.000 E(IMPR)=85.508 E(VDW )=-287.501 E(ELEC)=-144.160 | | E(CDIH)=0.469 E(NOE )=38.375 E(PLAN)=12.204 | ------------------------------------------------------------------------------- NBONDS: found 61833 intra-atom interactions NBONDS: found 61879 intra-atom interactions NBONDS: found 61867 intra-atom interactions NBONDS: found 61859 intra-atom interactions NBONDS: found 61809 intra-atom interactions NBONDS: found 61824 intra-atom interactions NBONDS: found 61782 intra-atom interactions --------------- step= 19250 at 9.62500 ps -------------------------------- | E(kin)+E(total)=876.741 E(kin)=595.306 temperature=294.999 | | Etotal =281.435 grad(E)=64.822 E(BOND)=217.327 E(ANGL)=346.033 | | E(DIHE)=0.000 E(IMPR)=84.389 E(VDW )=-290.357 E(ELEC)=-141.277 | | E(CDIH)=0.194 E(NOE )=44.254 E(PLAN)=20.871 | ------------------------------------------------------------------------------- NBONDS: found 61689 intra-atom interactions NBONDS: found 61616 intra-atom interactions NBONDS: found 61621 intra-atom interactions NBONDS: found 61648 intra-atom interactions NBONDS: found 61652 intra-atom interactions NBONDS: found 61649 intra-atom interactions NBONDS: found 61688 intra-atom interactions NBONDS: found 61652 intra-atom interactions --------------- step= 19500 at 9.75000 ps -------------------------------- | E(kin)+E(total)=893.644 E(kin)=619.847 temperature=307.160 | | Etotal =273.797 grad(E)=66.094 E(BOND)=207.919 E(ANGL)=343.251 | | E(DIHE)=0.000 E(IMPR)=94.094 E(VDW )=-290.790 E(ELEC)=-146.354 | | E(CDIH)=0.428 E(NOE )=47.166 E(PLAN)=18.084 | ------------------------------------------------------------------------------- NBONDS: found 61666 intra-atom interactions NBONDS: found 61681 intra-atom interactions NBONDS: found 61746 intra-atom interactions NBONDS: found 61791 intra-atom interactions NBONDS: found 61857 intra-atom interactions NBONDS: found 61877 intra-atom interactions NBONDS: found 61933 intra-atom interactions NBONDS: found 62002 intra-atom interactions --------------- step= 19750 at 9.87500 ps -------------------------------- | E(kin)+E(total)=888.693 E(kin)=590.685 temperature=292.709 | | Etotal =298.008 grad(E)=66.852 E(BOND)=210.496 E(ANGL)=366.675 | | E(DIHE)=0.000 E(IMPR)=93.201 E(VDW )=-288.506 E(ELEC)=-136.352 | | E(CDIH)=2.016 E(NOE )=34.056 E(PLAN)=16.424 | ------------------------------------------------------------------------------- NBONDS: found 62112 intra-atom interactions NBONDS: found 62229 intra-atom interactions NBONDS: found 62251 intra-atom interactions NBONDS: found 62268 intra-atom interactions NBONDS: found 62288 intra-atom interactions --------------- step= 20000 at 10.00000 ps -------------------------------- | E(kin)+E(total)=882.780 E(kin)=599.115 temperature=296.887 | | Etotal =283.665 grad(E)=66.436 E(BOND)=219.535 E(ANGL)=350.386 | | E(DIHE)=0.000 E(IMPR)=90.604 E(VDW )=-287.104 E(ELEC)=-145.753 | | E(CDIH)=2.223 E(NOE )=41.597 E(PLAN)=12.177 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=881.354 E(kin)=605.474 temperature=300.038 | | Etotal =275.881 grad(E)=66.598 E(BOND)=214.165 E(ANGL)=351.040 | | E(DIHE)=0.000 E(IMPR)=85.947 E(VDW )=-287.760 E(ELEC)=-141.658 | | E(CDIH)=1.271 E(NOE )=37.639 E(PLAN)=15.238 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.021 E(kin)=12.950 temperature=6.417 | | Etotal =14.735 grad(E)=1.346 E(BOND)=9.947 E(ANGL)=11.794 | | E(DIHE)=0.000 E(IMPR)=5.686 E(VDW )=3.686 E(ELEC)=3.539 | | E(CDIH)=1.052 E(NOE )=5.195 E(PLAN)=1.971 | ------------------------------------------------------------------------------- --------------- averages for last 20000 steps ----------------------------- | E(kin)+E(total)=882.285 E(kin)=605.214 temperature=299.909 | | Etotal =277.071 grad(E)=66.850 E(BOND)=212.032 E(ANGL)=340.448 | | E(DIHE)=0.000 E(IMPR)=87.506 E(VDW )=-283.304 E(ELEC)=-136.955 | | E(CDIH)=1.444 E(NOE )=40.082 E(PLAN)=15.817 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 20000 steps ----------------------- | E(kin)+E(total)=17.758 E(kin)=14.080 temperature=6.977 | | Etotal =18.492 grad(E)=1.506 E(BOND)=10.711 E(ANGL)=13.525 | | E(DIHE)=0.000 E(IMPR)=6.438 E(VDW )=5.289 E(ELEC)=9.224 | | E(CDIH)=1.131 E(NOE )=5.854 E(PLAN)=2.152 | ------------------------------------------------------------------------------- NBONDS: found 62264 intra-atom interactions NBONDS: found 62241 intra-atom interactions NBONDS: found 62263 intra-atom interactions NBONDS: found 62162 intra-atom interactions NBONDS: found 62084 intra-atom interactions NBONDS: found 62117 intra-atom interactions NBONDS: found 62115 intra-atom interactions --------------- step= 20250 at 10.12500 ps -------------------------------- | E(kin)+E(total)=881.986 E(kin)=593.256 temperature=293.983 | | Etotal =288.730 grad(E)=67.879 E(BOND)=220.052 E(ANGL)=347.799 | | E(DIHE)=0.000 E(IMPR)=93.790 E(VDW )=-285.527 E(ELEC)=-138.871 | | E(CDIH)=5.915 E(NOE )=29.855 E(PLAN)=15.717 | ------------------------------------------------------------------------------- NBONDS: found 62067 intra-atom interactions NBONDS: found 62074 intra-atom interactions NBONDS: found 62054 intra-atom interactions NBONDS: found 62052 intra-atom interactions NBONDS: found 62128 intra-atom interactions %atoms "A -1 -GUA -H5T " and "A -1 -GUA -H5''" only 1.40 A apart NBONDS: found 62102 intra-atom interactions NBONDS: found 62132 intra-atom interactions --------------- step= 20500 at 10.25000 ps -------------------------------- | E(kin)+E(total)=879.749 E(kin)=587.003 temperature=290.884 | | Etotal =292.746 grad(E)=67.854 E(BOND)=202.450 E(ANGL)=378.571 | | E(DIHE)=0.000 E(IMPR)=93.068 E(VDW )=-293.093 E(ELEC)=-142.196 | | E(CDIH)=1.357 E(NOE )=38.676 E(PLAN)=13.911 | ------------------------------------------------------------------------------- NBONDS: found 62129 intra-atom interactions NBONDS: found 62096 intra-atom interactions NBONDS: found 62128 intra-atom interactions NBONDS: found 62118 intra-atom interactions NBONDS: found 62125 intra-atom interactions NBONDS: found 62165 intra-atom interactions NBONDS: found 62199 intra-atom interactions --------------- step= 20750 at 10.37500 ps -------------------------------- | E(kin)+E(total)=882.641 E(kin)=598.822 temperature=296.742 | | Etotal =283.819 grad(E)=67.678 E(BOND)=222.266 E(ANGL)=355.321 | | E(DIHE)=0.000 E(IMPR)=91.873 E(VDW )=-291.087 E(ELEC)=-145.900 | | E(CDIH)=1.112 E(NOE )=34.634 E(PLAN)=15.599 | ------------------------------------------------------------------------------- NBONDS: found 62197 intra-atom interactions NBONDS: found 62221 intra-atom interactions NBONDS: found 62200 intra-atom interactions NBONDS: found 62222 intra-atom interactions NBONDS: found 62324 intra-atom interactions --------------- step= 21000 at 10.50000 ps -------------------------------- | E(kin)+E(total)=863.816 E(kin)=589.720 temperature=292.231 | | Etotal =274.096 grad(E)=67.544 E(BOND)=212.497 E(ANGL)=348.437 | | E(DIHE)=0.000 E(IMPR)=91.425 E(VDW )=-286.171 E(ELEC)=-149.446 | | E(CDIH)=0.260 E(NOE )=41.229 E(PLAN)=15.864 | ------------------------------------------------------------------------------- NBONDS: found 62365 intra-atom interactions NBONDS: found 62452 intra-atom interactions NBONDS: found 62519 intra-atom interactions NBONDS: found 62591 intra-atom interactions NBONDS: found 62570 intra-atom interactions --------------- step= 21250 at 10.62500 ps -------------------------------- | E(kin)+E(total)=872.018 E(kin)=595.158 temperature=294.926 | | Etotal =276.861 grad(E)=69.008 E(BOND)=221.484 E(ANGL)=356.775 | | E(DIHE)=0.000 E(IMPR)=93.767 E(VDW )=-293.260 E(ELEC)=-146.629 | | E(CDIH)=0.546 E(NOE )=31.830 E(PLAN)=12.348 | ------------------------------------------------------------------------------- NBONDS: found 62492 intra-atom interactions NBONDS: found 62409 intra-atom interactions NBONDS: found 62232 intra-atom interactions NBONDS: found 62198 intra-atom interactions NBONDS: found 62207 intra-atom interactions --------------- step= 21500 at 10.75000 ps -------------------------------- | E(kin)+E(total)=870.614 E(kin)=600.831 temperature=297.737 | | Etotal =269.783 grad(E)=67.264 E(BOND)=224.570 E(ANGL)=321.047 | | E(DIHE)=0.000 E(IMPR)=91.469 E(VDW )=-290.061 E(ELEC)=-138.196 | | E(CDIH)=1.202 E(NOE )=44.833 E(PLAN)=14.919 | ------------------------------------------------------------------------------- NBONDS: found 62341 intra-atom interactions NBONDS: found 62420 intra-atom interactions NBONDS: found 62411 intra-atom interactions NBONDS: found 62373 intra-atom interactions --------------- step= 21750 at 10.87500 ps -------------------------------- | E(kin)+E(total)=898.963 E(kin)=584.667 temperature=289.727 | | Etotal =314.295 grad(E)=69.069 E(BOND)=214.443 E(ANGL)=368.310 | | E(DIHE)=0.000 E(IMPR)=100.128 E(VDW )=-281.176 E(ELEC)=-153.359 | | E(CDIH)=0.189 E(NOE )=50.528 E(PLAN)=15.232 | ------------------------------------------------------------------------------- NBONDS: found 62350 intra-atom interactions NBONDS: found 62236 intra-atom interactions NBONDS: found 62159 intra-atom interactions NBONDS: found 61944 intra-atom interactions NBONDS: found 61754 intra-atom interactions --------------- step= 22000 at 11.00000 ps -------------------------------- | E(kin)+E(total)=877.313 E(kin)=602.534 temperature=298.581 | | Etotal =274.780 grad(E)=68.622 E(BOND)=236.071 E(ANGL)=333.663 | | E(DIHE)=0.000 E(IMPR)=82.315 E(VDW )=-286.428 E(ELEC)=-148.260 | | E(CDIH)=1.262 E(NOE )=39.768 E(PLAN)=16.389 | ------------------------------------------------------------------------------- NBONDS: found 61713 intra-atom interactions NBONDS: found 61879 intra-atom interactions NBONDS: found 61893 intra-atom interactions NBONDS: found 61994 intra-atom interactions NBONDS: found 62060 intra-atom interactions --------------- step= 22250 at 11.12500 ps -------------------------------- | E(kin)+E(total)=870.725 E(kin)=605.655 temperature=300.127 | | Etotal =265.070 grad(E)=66.809 E(BOND)=225.772 E(ANGL)=333.800 | | E(DIHE)=0.000 E(IMPR)=79.075 E(VDW )=-274.897 E(ELEC)=-146.590 | | E(CDIH)=1.323 E(NOE )=29.663 E(PLAN)=16.925 | ------------------------------------------------------------------------------- NBONDS: found 61982 intra-atom interactions NBONDS: found 62018 intra-atom interactions NBONDS: found 61894 intra-atom interactions NBONDS: found 61886 intra-atom interactions NBONDS: found 61893 intra-atom interactions --------------- step= 22500 at 11.25000 ps -------------------------------- | E(kin)+E(total)=880.181 E(kin)=613.152 temperature=303.842 | | Etotal =267.030 grad(E)=66.071 E(BOND)=203.428 E(ANGL)=347.786 | | E(DIHE)=0.000 E(IMPR)=93.011 E(VDW )=-279.369 E(ELEC)=-152.178 | | E(CDIH)=0.854 E(NOE )=38.267 E(PLAN)=15.231 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=879.520 E(kin)=605.498 temperature=300.050 | | Etotal =274.022 grad(E)=67.395 E(BOND)=214.755 E(ANGL)=343.711 | | E(DIHE)=0.000 E(IMPR)=90.768 E(VDW )=-286.055 E(ELEC)=-144.221 | | E(CDIH)=1.204 E(NOE )=38.316 E(PLAN)=15.544 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=9.240 E(kin)=13.002 temperature=6.443 | | Etotal =15.442 grad(E)=1.380 E(BOND)=10.056 E(ANGL)=11.212 | | E(DIHE)=0.000 E(IMPR)=5.898 E(VDW )=5.113 E(ELEC)=4.673 | | E(CDIH)=1.027 E(NOE )=5.244 E(PLAN)=1.526 | ------------------------------------------------------------------------------- --------------- averages for last 22500 steps ----------------------------- | E(kin)+E(total)=881.978 E(kin)=605.246 temperature=299.925 | | Etotal =276.732 grad(E)=66.910 E(BOND)=212.335 E(ANGL)=340.811 | | E(DIHE)=0.000 E(IMPR)=87.868 E(VDW )=-283.610 E(ELEC)=-137.762 | | E(CDIH)=1.417 E(NOE )=39.886 E(PLAN)=15.787 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 22500 steps ----------------------- | E(kin)+E(total)=17.045 E(kin)=13.965 temperature=6.920 | | Etotal =18.204 grad(E)=1.502 E(BOND)=10.674 E(ANGL)=13.328 | | E(DIHE)=0.000 E(IMPR)=6.462 E(VDW )=5.340 E(ELEC)=9.125 | | E(CDIH)=1.122 E(NOE )=5.816 E(PLAN)=2.094 | ------------------------------------------------------------------------------- NBONDS: found 61991 intra-atom interactions NBONDS: found 62031 intra-atom interactions NBONDS: found 62073 intra-atom interactions NBONDS: found 62147 intra-atom interactions --------------- step= 22750 at 11.37500 ps -------------------------------- | E(kin)+E(total)=870.455 E(kin)=613.268 temperature=303.900 | | Etotal =257.187 grad(E)=67.793 E(BOND)=223.796 E(ANGL)=329.205 | | E(DIHE)=0.000 E(IMPR)=86.937 E(VDW )=-288.259 E(ELEC)=-143.885 | | E(CDIH)=0.888 E(NOE )=33.195 E(PLAN)=15.310 | ------------------------------------------------------------------------------- NBONDS: found 62207 intra-atom interactions NBONDS: found 62274 intra-atom interactions NBONDS: found 62218 intra-atom interactions NBONDS: found 62206 intra-atom interactions NBONDS: found 62094 intra-atom interactions NBONDS: found 61948 intra-atom interactions --------------- step= 23000 at 11.50000 ps -------------------------------- | E(kin)+E(total)=871.963 E(kin)=612.445 temperature=303.492 | | Etotal =259.518 grad(E)=65.417 E(BOND)=191.469 E(ANGL)=350.847 | | E(DIHE)=0.000 E(IMPR)=95.914 E(VDW )=-286.505 E(ELEC)=-143.999 | | E(CDIH)=1.355 E(NOE )=32.938 E(PLAN)=17.500 | ------------------------------------------------------------------------------- NBONDS: found 61940 intra-atom interactions NBONDS: found 61929 intra-atom interactions NBONDS: found 61929 intra-atom interactions NBONDS: found 62008 intra-atom interactions NBONDS: found 62147 intra-atom interactions NBONDS: found 62236 intra-atom interactions --------------- step= 23250 at 11.62500 ps -------------------------------- | E(kin)+E(total)=874.345 E(kin)=610.137 temperature=302.349 | | Etotal =264.207 grad(E)=65.501 E(BOND)=213.098 E(ANGL)=340.582 | | E(DIHE)=0.000 E(IMPR)=88.132 E(VDW )=-283.361 E(ELEC)=-152.228 | | E(CDIH)=1.583 E(NOE )=40.012 E(PLAN)=16.389 | ------------------------------------------------------------------------------- NBONDS: found 62306 intra-atom interactions NBONDS: found 62325 intra-atom interactions NBONDS: found 62385 intra-atom interactions NBONDS: found 62444 intra-atom interactions NBONDS: found 62592 intra-atom interactions --------------- step= 23500 at 11.75000 ps -------------------------------- | E(kin)+E(total)=873.284 E(kin)=615.755 temperature=305.132 | | Etotal =257.529 grad(E)=64.902 E(BOND)=212.987 E(ANGL)=334.565 | | E(DIHE)=0.000 E(IMPR)=87.689 E(VDW )=-286.570 E(ELEC)=-145.264 | | E(CDIH)=0.832 E(NOE )=40.080 E(PLAN)=13.211 | ------------------------------------------------------------------------------- NBONDS: found 62619 intra-atom interactions NBONDS: found 62609 intra-atom interactions NBONDS: found 62613 intra-atom interactions NBONDS: found 62575 intra-atom interactions NBONDS: found 62545 intra-atom interactions NBONDS: found 62590 intra-atom interactions NBONDS: found 62612 intra-atom interactions --------------- step= 23750 at 11.87500 ps -------------------------------- | E(kin)+E(total)=862.830 E(kin)=609.718 temperature=302.141 | | Etotal =253.113 grad(E)=65.999 E(BOND)=211.299 E(ANGL)=330.392 | | E(DIHE)=0.000 E(IMPR)=90.166 E(VDW )=-285.144 E(ELEC)=-149.960 | | E(CDIH)=2.398 E(NOE )=38.885 E(PLAN)=15.077 | ------------------------------------------------------------------------------- NBONDS: found 62626 intra-atom interactions NBONDS: found 62510 intra-atom interactions NBONDS: found 62476 intra-atom interactions NBONDS: found 62361 intra-atom interactions NBONDS: found 62316 intra-atom interactions NBONDS: found 62300 intra-atom interactions NBONDS: found 62260 intra-atom interactions --------------- step= 24000 at 12.00000 ps -------------------------------- | E(kin)+E(total)=877.488 E(kin)=599.137 temperature=296.898 | | Etotal =278.351 grad(E)=66.016 E(BOND)=222.335 E(ANGL)=343.474 | | E(DIHE)=0.000 E(IMPR)=91.472 E(VDW )=-288.591 E(ELEC)=-145.527 | | E(CDIH)=1.572 E(NOE )=41.575 E(PLAN)=12.041 | ------------------------------------------------------------------------------- NBONDS: found 62296 intra-atom interactions NBONDS: found 62329 intra-atom interactions NBONDS: found 62323 intra-atom interactions NBONDS: found 62262 intra-atom interactions NBONDS: found 62211 intra-atom interactions NBONDS: found 62173 intra-atom interactions --------------- step= 24250 at 12.12500 ps -------------------------------- | E(kin)+E(total)=883.336 E(kin)=594.721 temperature=294.709 | | Etotal =288.614 grad(E)=69.078 E(BOND)=209.202 E(ANGL)=367.167 | | E(DIHE)=0.000 E(IMPR)=90.781 E(VDW )=-287.362 E(ELEC)=-160.712 | | E(CDIH)=1.272 E(NOE )=52.779 E(PLAN)=15.487 | ------------------------------------------------------------------------------- NBONDS: found 62125 intra-atom interactions NBONDS: found 62029 intra-atom interactions NBONDS: found 62068 intra-atom interactions NBONDS: found 62111 intra-atom interactions NBONDS: found 62167 intra-atom interactions NBONDS: found 62182 intra-atom interactions --------------- step= 24500 at 12.25000 ps -------------------------------- | E(kin)+E(total)=865.756 E(kin)=601.213 temperature=297.926 | | Etotal =264.543 grad(E)=66.960 E(BOND)=206.565 E(ANGL)=354.267 | | E(DIHE)=0.000 E(IMPR)=90.904 E(VDW )=-285.448 E(ELEC)=-158.317 | | E(CDIH)=0.595 E(NOE )=38.976 E(PLAN)=17.001 | ------------------------------------------------------------------------------- NBONDS: found 62214 intra-atom interactions NBONDS: found 62218 intra-atom interactions NBONDS: found 62182 intra-atom interactions NBONDS: found 62093 intra-atom interactions NBONDS: found 62060 intra-atom interactions NBONDS: found 61967 intra-atom interactions --------------- step= 24750 at 12.37500 ps -------------------------------- | E(kin)+E(total)=865.787 E(kin)=604.107 temperature=299.360 | | Etotal =261.680 grad(E)=65.068 E(BOND)=209.001 E(ANGL)=348.835 | | E(DIHE)=0.000 E(IMPR)=86.218 E(VDW )=-294.522 E(ELEC)=-147.354 | | E(CDIH)=1.998 E(NOE )=41.969 E(PLAN)=15.533 | ------------------------------------------------------------------------------- NBONDS: found 61919 intra-atom interactions NBONDS: found 61854 intra-atom interactions NBONDS: found 61798 intra-atom interactions NBONDS: found 61821 intra-atom interactions NBONDS: found 61900 intra-atom interactions NBONDS: found 62011 intra-atom interactions --------------- step= 25000 at 12.50000 ps -------------------------------- | E(kin)+E(total)=875.555 E(kin)=635.452 temperature=314.893 | | Etotal =240.103 grad(E)=64.702 E(BOND)=202.442 E(ANGL)=351.492 | | E(DIHE)=0.000 E(IMPR)=81.094 E(VDW )=-288.991 E(ELEC)=-152.427 | | E(CDIH)=0.498 E(NOE )=29.874 E(PLAN)=16.121 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=875.993 E(kin)=605.507 temperature=300.054 | | Etotal =270.486 grad(E)=66.779 E(BOND)=210.723 E(ANGL)=345.365 | | E(DIHE)=0.000 E(IMPR)=91.722 E(VDW )=-285.173 E(ELEC)=-148.084 | | E(CDIH)=1.461 E(NOE )=38.862 E(PLAN)=15.610 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.941 E(kin)=12.583 temperature=6.235 | | Etotal =14.948 grad(E)=1.308 E(BOND)=9.128 E(ANGL)=11.262 | | E(DIHE)=0.000 E(IMPR)=6.725 E(VDW )=4.327 E(ELEC)=4.945 | | E(CDIH)=1.070 E(NOE )=5.259 E(PLAN)=1.933 | ------------------------------------------------------------------------------- --------------- averages for last 25000 steps ----------------------------- | E(kin)+E(total)=881.379 E(kin)=605.272 temperature=299.938 | | Etotal =276.107 grad(E)=66.897 E(BOND)=212.174 E(ANGL)=341.266 | | E(DIHE)=0.000 E(IMPR)=88.254 E(VDW )=-283.766 E(ELEC)=-138.794 | | E(CDIH)=1.422 E(NOE )=39.783 E(PLAN)=15.769 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 25000 steps ----------------------- | E(kin)+E(total)=16.514 E(kin)=13.833 temperature=6.855 | | Etotal =18.002 grad(E)=1.484 E(BOND)=10.541 E(ANGL)=13.207 | | E(DIHE)=0.000 E(IMPR)=6.591 E(VDW )=5.268 E(ELEC)=9.326 | | E(CDIH)=1.117 E(NOE )=5.770 E(PLAN)=2.079 | ------------------------------------------------------------------------------- NBONDS: found 62111 intra-atom interactions NBONDS: found 62152 intra-atom interactions NBONDS: found 62163 intra-atom interactions NBONDS: found 62174 intra-atom interactions NBONDS: found 62176 intra-atom interactions --------------- step= 25250 at 12.62500 ps -------------------------------- | E(kin)+E(total)=892.148 E(kin)=581.180 temperature=287.999 | | Etotal =310.969 grad(E)=67.776 E(BOND)=204.545 E(ANGL)=378.751 | | E(DIHE)=0.000 E(IMPR)=98.216 E(VDW )=-276.358 E(ELEC)=-153.649 | | E(CDIH)=1.785 E(NOE )=40.015 E(PLAN)=17.665 | ------------------------------------------------------------------------------- NBONDS: found 62076 intra-atom interactions NBONDS: found 61961 intra-atom interactions NBONDS: found 61922 intra-atom interactions NBONDS: found 61871 intra-atom interactions NBONDS: found 61774 intra-atom interactions NBONDS: found 61744 intra-atom interactions NBONDS: found 61664 intra-atom interactions NBONDS: found 61644 intra-atom interactions --------------- step= 25500 at 12.75000 ps -------------------------------- | E(kin)+E(total)=883.470 E(kin)=627.620 temperature=311.012 | | Etotal =255.850 grad(E)=65.532 E(BOND)=204.910 E(ANGL)=341.985 | | E(DIHE)=0.000 E(IMPR)=84.019 E(VDW )=-285.825 E(ELEC)=-145.403 | | E(CDIH)=0.994 E(NOE )=38.235 E(PLAN)=16.935 | ------------------------------------------------------------------------------- NBONDS: found 61638 intra-atom interactions NBONDS: found 61677 intra-atom interactions NBONDS: found 61727 intra-atom interactions NBONDS: found 61687 intra-atom interactions NBONDS: found 61653 intra-atom interactions --------------- step= 25750 at 12.87500 ps -------------------------------- | E(kin)+E(total)=880.192 E(kin)=598.815 temperature=296.738 | | Etotal =281.377 grad(E)=66.613 E(BOND)=212.768 E(ANGL)=361.345 | | E(DIHE)=0.000 E(IMPR)=88.799 E(VDW )=-282.003 E(ELEC)=-153.715 | | E(CDIH)=0.403 E(NOE )=40.506 E(PLAN)=13.274 | ------------------------------------------------------------------------------- NBONDS: found 61594 intra-atom interactions NBONDS: found 61603 intra-atom interactions NBONDS: found 61569 intra-atom interactions NBONDS: found 61588 intra-atom interactions NBONDS: found 61613 intra-atom interactions %atoms "A -13 -ADE -HO2'" and "A -14 -ADE -H5' " only 1.49 A apart NBONDS: found 61631 intra-atom interactions --------------- step= 26000 at 13.00000 ps -------------------------------- | E(kin)+E(total)=862.691 E(kin)=598.549 temperature=296.606 | | Etotal =264.143 grad(E)=65.816 E(BOND)=211.097 E(ANGL)=358.507 | | E(DIHE)=0.000 E(IMPR)=81.687 E(VDW )=-283.572 E(ELEC)=-153.765 | | E(CDIH)=1.093 E(NOE )=34.864 E(PLAN)=14.232 | ------------------------------------------------------------------------------- NBONDS: found 61628 intra-atom interactions NBONDS: found 61610 intra-atom interactions NBONDS: found 61633 intra-atom interactions NBONDS: found 61642 intra-atom interactions NBONDS: found 61705 intra-atom interactions NBONDS: found 61744 intra-atom interactions NBONDS: found 61761 intra-atom interactions --------------- step= 26250 at 13.12500 ps -------------------------------- | E(kin)+E(total)=872.589 E(kin)=596.683 temperature=295.682 | | Etotal =275.905 grad(E)=69.153 E(BOND)=207.417 E(ANGL)=372.277 | | E(DIHE)=0.000 E(IMPR)=84.300 E(VDW )=-278.258 E(ELEC)=-151.243 | | E(CDIH)=0.317 E(NOE )=27.070 E(PLAN)=14.025 | ------------------------------------------------------------------------------- NBONDS: found 61858 intra-atom interactions NBONDS: found 62044 intra-atom interactions NBONDS: found 62147 intra-atom interactions NBONDS: found 62270 intra-atom interactions NBONDS: found 62365 intra-atom interactions --------------- step= 26500 at 13.25000 ps -------------------------------- | E(kin)+E(total)=882.297 E(kin)=581.259 temperature=288.038 | | Etotal =301.038 grad(E)=66.949 E(BOND)=220.663 E(ANGL)=358.567 | | E(DIHE)=0.000 E(IMPR)=98.761 E(VDW )=-286.762 E(ELEC)=-151.803 | | E(CDIH)=0.291 E(NOE )=44.908 E(PLAN)=16.414 | ------------------------------------------------------------------------------- NBONDS: found 62360 intra-atom interactions NBONDS: found 62325 intra-atom interactions NBONDS: found 62318 intra-atom interactions NBONDS: found 62348 intra-atom interactions NBONDS: found 62379 intra-atom interactions --------------- step= 26750 at 13.37500 ps -------------------------------- | E(kin)+E(total)=872.489 E(kin)=612.659 temperature=303.598 | | Etotal =259.829 grad(E)=64.421 E(BOND)=205.928 E(ANGL)=339.804 | | E(DIHE)=0.000 E(IMPR)=88.088 E(VDW )=-286.250 E(ELEC)=-145.803 | | E(CDIH)=0.351 E(NOE )=41.904 E(PLAN)=15.807 | ------------------------------------------------------------------------------- NBONDS: found 62450 intra-atom interactions NBONDS: found 62398 intra-atom interactions NBONDS: found 62519 intra-atom interactions NBONDS: found 62646 intra-atom interactions NBONDS: found 62724 intra-atom interactions NBONDS: found 62775 intra-atom interactions --------------- step= 27000 at 13.50000 ps -------------------------------- | E(kin)+E(total)=878.806 E(kin)=585.881 temperature=290.329 | | Etotal =292.925 grad(E)=68.331 E(BOND)=198.112 E(ANGL)=375.340 | | E(DIHE)=0.000 E(IMPR)=93.711 E(VDW )=-292.435 E(ELEC)=-143.711 | | E(CDIH)=0.978 E(NOE )=46.082 E(PLAN)=14.848 | ------------------------------------------------------------------------------- NBONDS: found 62809 intra-atom interactions NBONDS: found 62876 intra-atom interactions NBONDS: found 62905 intra-atom interactions NBONDS: found 62877 intra-atom interactions NBONDS: found 62997 intra-atom interactions NBONDS: found 63034 intra-atom interactions --------------- step= 27250 at 13.62500 ps -------------------------------- | E(kin)+E(total)=876.353 E(kin)=583.549 temperature=289.173 | | Etotal =292.804 grad(E)=69.619 E(BOND)=220.911 E(ANGL)=349.111 | | E(DIHE)=0.000 E(IMPR)=98.744 E(VDW )=-280.882 E(ELEC)=-144.222 | | E(CDIH)=1.662 E(NOE )=34.524 E(PLAN)=12.956 | ------------------------------------------------------------------------------- NBONDS: found 63053 intra-atom interactions NBONDS: found 63084 intra-atom interactions NBONDS: found 62948 intra-atom interactions NBONDS: found 62946 intra-atom interactions NBONDS: found 62959 intra-atom interactions NBONDS: found 62872 intra-atom interactions NBONDS: found 62829 intra-atom interactions --------------- step= 27500 at 13.75000 ps -------------------------------- | E(kin)+E(total)=883.065 E(kin)=611.346 temperature=302.948 | | Etotal =271.719 grad(E)=66.972 E(BOND)=216.317 E(ANGL)=344.001 | | E(DIHE)=0.000 E(IMPR)=93.726 E(VDW )=-286.999 E(ELEC)=-150.409 | | E(CDIH)=1.789 E(NOE )=40.782 E(PLAN)=12.511 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=878.977 E(kin)=605.423 temperature=300.012 | | Etotal =273.554 grad(E)=67.328 E(BOND)=210.709 E(ANGL)=352.060 | | E(DIHE)=0.000 E(IMPR)=91.277 E(VDW )=-284.669 E(ELEC)=-149.455 | | E(CDIH)=1.482 E(NOE )=36.913 E(PLAN)=15.236 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=7.868 E(kin)=12.652 temperature=6.270 | | Etotal =14.397 grad(E)=1.495 E(BOND)=9.518 E(ANGL)=11.064 | | E(DIHE)=0.000 E(IMPR)=6.806 E(VDW )=5.319 E(ELEC)=5.353 | | E(CDIH)=1.198 E(NOE )=5.245 E(PLAN)=1.792 | ------------------------------------------------------------------------------- --------------- averages for last 27500 steps ----------------------------- | E(kin)+E(total)=881.161 E(kin)=605.286 temperature=299.944 | | Etotal =275.875 grad(E)=66.936 E(BOND)=212.041 E(ANGL)=342.247 | | E(DIHE)=0.000 E(IMPR)=88.528 E(VDW )=-283.848 E(ELEC)=-139.764 | | E(CDIH)=1.427 E(NOE )=39.523 E(PLAN)=15.721 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 27500 steps ----------------------- | E(kin)+E(total)=15.938 E(kin)=13.730 temperature=6.804 | | Etotal =17.720 grad(E)=1.490 E(BOND)=10.461 E(ANGL)=13.391 | | E(DIHE)=0.000 E(IMPR)=6.668 E(VDW )=5.279 E(ELEC)=9.543 | | E(CDIH)=1.125 E(NOE )=5.784 E(PLAN)=2.060 | ------------------------------------------------------------------------------- NBONDS: found 62803 intra-atom interactions NBONDS: found 62846 intra-atom interactions NBONDS: found 62756 intra-atom interactions NBONDS: found 62694 intra-atom interactions NBONDS: found 62579 intra-atom interactions --------------- step= 27750 at 13.87500 ps -------------------------------- | E(kin)+E(total)=875.059 E(kin)=621.581 temperature=308.020 | | Etotal =253.477 grad(E)=65.874 E(BOND)=188.733 E(ANGL)=347.850 | | E(DIHE)=0.000 E(IMPR)=101.784 E(VDW )=-287.634 E(ELEC)=-148.960 | | E(CDIH)=1.969 E(NOE )=36.966 E(PLAN)=12.770 | ------------------------------------------------------------------------------- NBONDS: found 62530 intra-atom interactions NBONDS: found 62565 intra-atom interactions NBONDS: found 62474 intra-atom interactions NBONDS: found 62461 intra-atom interactions NBONDS: found 62340 intra-atom interactions NBONDS: found 62298 intra-atom interactions NBONDS: found 62242 intra-atom interactions --------------- step= 28000 at 14.00000 ps -------------------------------- | E(kin)+E(total)=878.404 E(kin)=581.548 temperature=288.181 | | Etotal =296.857 grad(E)=69.809 E(BOND)=212.758 E(ANGL)=381.914 | | E(DIHE)=0.000 E(IMPR)=74.807 E(VDW )=-280.482 E(ELEC)=-146.840 | | E(CDIH)=2.016 E(NOE )=37.808 E(PLAN)=14.875 | ------------------------------------------------------------------------------- NBONDS: found 62152 intra-atom interactions NBONDS: found 62045 intra-atom interactions NBONDS: found 61945 intra-atom interactions NBONDS: found 61901 intra-atom interactions NBONDS: found 61799 intra-atom interactions NBONDS: found 61709 intra-atom interactions --------------- step= 28250 at 14.12500 ps -------------------------------- | E(kin)+E(total)=868.177 E(kin)=631.091 temperature=312.732 | | Etotal =237.086 grad(E)=66.102 E(BOND)=186.861 E(ANGL)=336.085 | | E(DIHE)=0.000 E(IMPR)=86.642 E(VDW )=-284.017 E(ELEC)=-148.031 | | E(CDIH)=1.354 E(NOE )=40.770 E(PLAN)=17.422 | ------------------------------------------------------------------------------- NBONDS: found 61715 intra-atom interactions NBONDS: found 61686 intra-atom interactions NBONDS: found 61743 intra-atom interactions NBONDS: found 61759 intra-atom interactions NBONDS: found 61810 intra-atom interactions NBONDS: found 61861 intra-atom interactions NBONDS: found 61952 intra-atom interactions --------------- step= 28500 at 14.25000 ps -------------------------------- | E(kin)+E(total)=883.184 E(kin)=613.657 temperature=304.093 | | Etotal =269.527 grad(E)=68.051 E(BOND)=232.530 E(ANGL)=332.345 | | E(DIHE)=0.000 E(IMPR)=92.100 E(VDW )=-286.229 E(ELEC)=-153.838 | | E(CDIH)=0.418 E(NOE )=37.607 E(PLAN)=14.596 | ------------------------------------------------------------------------------- NBONDS: found 61923 intra-atom interactions NBONDS: found 61946 intra-atom interactions NBONDS: found 61934 intra-atom interactions NBONDS: found 61871 intra-atom interactions %atoms "A -11 -ADE -HO2'" and "A -12 -URI -H5' " only 1.43 A apart NBONDS: found 61824 intra-atom interactions NBONDS: found 61779 intra-atom interactions NBONDS: found 61741 intra-atom interactions NBONDS: found 61721 intra-atom interactions --------------- step= 28750 at 14.37500 ps -------------------------------- | E(kin)+E(total)=887.809 E(kin)=610.615 temperature=302.585 | | Etotal =277.194 grad(E)=66.557 E(BOND)=215.505 E(ANGL)=343.125 | | E(DIHE)=0.000 E(IMPR)=91.987 E(VDW )=-282.419 E(ELEC)=-146.880 | | E(CDIH)=2.946 E(NOE )=38.399 E(PLAN)=14.532 | ------------------------------------------------------------------------------- NBONDS: found 61630 intra-atom interactions NBONDS: found 61606 intra-atom interactions NBONDS: found 61583 intra-atom interactions NBONDS: found 61651 intra-atom interactions NBONDS: found 61699 intra-atom interactions NBONDS: found 61791 intra-atom interactions --------------- step= 29000 at 14.50000 ps -------------------------------- | E(kin)+E(total)=876.661 E(kin)=623.453 temperature=308.947 | | Etotal =253.208 grad(E)=68.957 E(BOND)=224.791 E(ANGL)=340.606 | | E(DIHE)=0.000 E(IMPR)=83.696 E(VDW )=-292.335 E(ELEC)=-152.272 | | E(CDIH)=0.444 E(NOE )=32.941 E(PLAN)=15.339 | ------------------------------------------------------------------------------- NBONDS: found 61923 intra-atom interactions NBONDS: found 61980 intra-atom interactions NBONDS: found 62031 intra-atom interactions NBONDS: found 62015 intra-atom interactions NBONDS: found 62014 intra-atom interactions NBONDS: found 61969 intra-atom interactions NBONDS: found 61924 intra-atom interactions NBONDS: found 61874 intra-atom interactions --------------- step= 29250 at 14.62500 ps -------------------------------- | E(kin)+E(total)=861.452 E(kin)=602.629 temperature=298.628 | | Etotal =258.823 grad(E)=67.107 E(BOND)=204.352 E(ANGL)=350.194 | | E(DIHE)=0.000 E(IMPR)=89.886 E(VDW )=-290.297 E(ELEC)=-147.348 | | E(CDIH)=0.070 E(NOE )=36.348 E(PLAN)=15.619 | ------------------------------------------------------------------------------- NBONDS: found 61900 intra-atom interactions NBONDS: found 61844 intra-atom interactions NBONDS: found 61860 intra-atom interactions NBONDS: found 61810 intra-atom interactions NBONDS: found 61769 intra-atom interactions NBONDS: found 61757 intra-atom interactions NBONDS: found 61647 intra-atom interactions --------------- step= 29500 at 14.75000 ps -------------------------------- | E(kin)+E(total)=894.606 E(kin)=602.648 temperature=298.637 | | Etotal =291.958 grad(E)=71.076 E(BOND)=223.169 E(ANGL)=353.375 | | E(DIHE)=0.000 E(IMPR)=88.495 E(VDW )=-286.129 E(ELEC)=-141.805 | | E(CDIH)=2.579 E(NOE )=35.328 E(PLAN)=16.946 | ------------------------------------------------------------------------------- NBONDS: found 61620 intra-atom interactions NBONDS: found 61595 intra-atom interactions NBONDS: found 61651 intra-atom interactions NBONDS: found 61672 intra-atom interactions NBONDS: found 61680 intra-atom interactions NBONDS: found 61695 intra-atom interactions NBONDS: found 61653 intra-atom interactions NBONDS: found 61683 intra-atom interactions --------------- step= 29750 at 14.87500 ps -------------------------------- | E(kin)+E(total)=889.690 E(kin)=602.283 temperature=298.457 | | Etotal =287.407 grad(E)=69.609 E(BOND)=223.056 E(ANGL)=340.210 | | E(DIHE)=0.000 E(IMPR)=95.997 E(VDW )=-288.383 E(ELEC)=-140.576 | | E(CDIH)=2.542 E(NOE )=37.398 E(PLAN)=17.163 | ------------------------------------------------------------------------------- NBONDS: found 61725 intra-atom interactions NBONDS: found 61724 intra-atom interactions NBONDS: found 61713 intra-atom interactions NBONDS: found 61775 intra-atom interactions NBONDS: found 61817 intra-atom interactions NBONDS: found 61840 intra-atom interactions --------------- step= 30000 at 15.00000 ps -------------------------------- | E(kin)+E(total)=877.485 E(kin)=580.723 temperature=287.773 | | Etotal =296.762 grad(E)=70.036 E(BOND)=222.985 E(ANGL)=345.289 | | E(DIHE)=0.000 E(IMPR)=105.775 E(VDW )=-279.993 E(ELEC)=-152.196 | | E(CDIH)=0.805 E(NOE )=34.645 E(PLAN)=19.451 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=881.210 E(kin)=605.504 temperature=300.052 | | Etotal =275.706 grad(E)=68.224 E(BOND)=217.263 E(ANGL)=344.613 | | E(DIHE)=0.000 E(IMPR)=94.248 E(VDW )=-285.474 E(ELEC)=-148.210 | | E(CDIH)=1.212 E(NOE )=36.566 E(PLAN)=15.489 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.614 E(kin)=13.172 temperature=6.527 | | Etotal =15.237 grad(E)=1.421 E(BOND)=10.294 E(ANGL)=12.644 | | E(DIHE)=0.000 E(IMPR)=6.832 E(VDW )=3.723 E(ELEC)=4.231 | | E(CDIH)=1.033 E(NOE )=5.098 E(PLAN)=1.863 | ------------------------------------------------------------------------------- --------------- averages for last 30000 steps ----------------------------- | E(kin)+E(total)=881.165 E(kin)=605.304 temperature=299.953 | | Etotal =275.861 grad(E)=67.044 E(BOND)=212.476 E(ANGL)=342.445 | | E(DIHE)=0.000 E(IMPR)=89.005 E(VDW )=-283.984 E(ELEC)=-140.467 | | E(CDIH)=1.409 E(NOE )=39.276 E(PLAN)=15.701 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 30000 steps ----------------------- | E(kin)+E(total)=15.461 E(kin)=13.684 temperature=6.781 | | Etotal =17.527 grad(E)=1.527 E(BOND)=10.546 E(ANGL)=13.346 | | E(DIHE)=0.000 E(IMPR)=6.866 E(VDW )=5.187 E(ELEC)=9.509 | | E(CDIH)=1.119 E(NOE )=5.788 E(PLAN)=2.045 | ------------------------------------------------------------------------------- NBONDS: found 61884 intra-atom interactions NBONDS: found 61876 intra-atom interactions NBONDS: found 61876 intra-atom interactions NBONDS: found 61842 intra-atom interactions NBONDS: found 61794 intra-atom interactions NBONDS: found 61772 intra-atom interactions --------------- step= 30250 at 15.12500 ps -------------------------------- | E(kin)+E(total)=870.738 E(kin)=605.605 temperature=300.103 | | Etotal =265.133 grad(E)=69.932 E(BOND)=207.507 E(ANGL)=335.060 | | E(DIHE)=0.000 E(IMPR)=97.128 E(VDW )=-290.237 E(ELEC)=-137.050 | | E(CDIH)=0.460 E(NOE )=37.493 E(PLAN)=14.773 | ------------------------------------------------------------------------------- NBONDS: found 61729 intra-atom interactions NBONDS: found 61746 intra-atom interactions NBONDS: found 61755 intra-atom interactions NBONDS: found 61785 intra-atom interactions NBONDS: found 61832 intra-atom interactions --------------- step= 30500 at 15.25000 ps -------------------------------- | E(kin)+E(total)=883.264 E(kin)=589.938 temperature=292.339 | | Etotal =293.326 grad(E)=70.215 E(BOND)=223.412 E(ANGL)=346.740 | | E(DIHE)=0.000 E(IMPR)=96.793 E(VDW )=-282.619 E(ELEC)=-146.197 | | E(CDIH)=1.348 E(NOE )=38.939 E(PLAN)=14.910 | ------------------------------------------------------------------------------- NBONDS: found 61791 intra-atom interactions NBONDS: found 61749 intra-atom interactions NBONDS: found 61719 intra-atom interactions NBONDS: found 61695 intra-atom interactions NBONDS: found 61798 intra-atom interactions NBONDS: found 61871 intra-atom interactions NBONDS: found 61969 intra-atom interactions NBONDS: found 62006 intra-atom interactions --------------- step= 30750 at 15.37500 ps -------------------------------- | E(kin)+E(total)=872.075 E(kin)=623.014 temperature=308.729 | | Etotal =249.061 grad(E)=68.227 E(BOND)=211.075 E(ANGL)=333.975 | | E(DIHE)=0.000 E(IMPR)=84.933 E(VDW )=-286.430 E(ELEC)=-157.484 | | E(CDIH)=3.769 E(NOE )=42.724 E(PLAN)=16.499 | ------------------------------------------------------------------------------- NBONDS: found 62067 intra-atom interactions NBONDS: found 62052 intra-atom interactions NBONDS: found 62157 intra-atom interactions NBONDS: found 62322 intra-atom interactions NBONDS: found 62449 intra-atom interactions NBONDS: found 62528 intra-atom interactions NBONDS: found 62626 intra-atom interactions NBONDS: found 62624 intra-atom interactions --------------- step= 31000 at 15.50000 ps -------------------------------- | E(kin)+E(total)=883.234 E(kin)=597.599 temperature=296.136 | | Etotal =285.635 grad(E)=70.793 E(BOND)=218.623 E(ANGL)=347.360 | | E(DIHE)=0.000 E(IMPR)=95.693 E(VDW )=-275.186 E(ELEC)=-154.020 | | E(CDIH)=3.906 E(NOE )=32.990 E(PLAN)=16.268 | ------------------------------------------------------------------------------- NBONDS: found 62563 intra-atom interactions NBONDS: found 62458 intra-atom interactions NBONDS: found 62304 intra-atom interactions NBONDS: found 62262 intra-atom interactions NBONDS: found 62244 intra-atom interactions --------------- step= 31250 at 15.62500 ps -------------------------------- | E(kin)+E(total)=868.673 E(kin)=597.733 temperature=296.202 | | Etotal =270.940 grad(E)=68.317 E(BOND)=233.822 E(ANGL)=331.797 | | E(DIHE)=0.000 E(IMPR)=88.122 E(VDW )=-292.310 E(ELEC)=-145.582 | | E(CDIH)=0.486 E(NOE )=42.118 E(PLAN)=12.487 | ------------------------------------------------------------------------------- NBONDS: found 62253 intra-atom interactions NBONDS: found 62348 intra-atom interactions NBONDS: found 62369 intra-atom interactions NBONDS: found 62365 intra-atom interactions NBONDS: found 62327 intra-atom interactions --------------- step= 31500 at 15.75000 ps -------------------------------- | E(kin)+E(total)=879.740 E(kin)=607.644 temperature=301.113 | | Etotal =272.095 grad(E)=68.621 E(BOND)=217.807 E(ANGL)=347.203 | | E(DIHE)=0.000 E(IMPR)=97.932 E(VDW )=-292.498 E(ELEC)=-154.597 | | E(CDIH)=1.902 E(NOE )=40.637 E(PLAN)=13.709 | ------------------------------------------------------------------------------- NBONDS: found 62313 intra-atom interactions NBONDS: found 62341 intra-atom interactions NBONDS: found 62305 intra-atom interactions NBONDS: found 62298 intra-atom interactions NBONDS: found 62254 intra-atom interactions --------------- step= 31750 at 15.87500 ps -------------------------------- | E(kin)+E(total)=883.699 E(kin)=617.533 temperature=306.014 | | Etotal =266.166 grad(E)=67.594 E(BOND)=216.046 E(ANGL)=343.611 | | E(DIHE)=0.000 E(IMPR)=96.882 E(VDW )=-284.262 E(ELEC)=-148.705 | | E(CDIH)=1.280 E(NOE )=27.678 E(PLAN)=13.635 | ------------------------------------------------------------------------------- NBONDS: found 62324 intra-atom interactions NBONDS: found 62445 intra-atom interactions NBONDS: found 62603 intra-atom interactions NBONDS: found 62701 intra-atom interactions NBONDS: found 62697 intra-atom interactions NBONDS: found 62865 intra-atom interactions --------------- step= 32000 at 16.00000 ps -------------------------------- | E(kin)+E(total)=888.385 E(kin)=608.623 temperature=301.598 | | Etotal =279.761 grad(E)=65.711 E(BOND)=205.657 E(ANGL)=353.755 | | E(DIHE)=0.000 E(IMPR)=97.934 E(VDW )=-293.437 E(ELEC)=-144.529 | | E(CDIH)=1.858 E(NOE )=44.595 E(PLAN)=13.929 | ------------------------------------------------------------------------------- NBONDS: found 62894 intra-atom interactions NBONDS: found 62906 intra-atom interactions NBONDS: found 62876 intra-atom interactions NBONDS: found 62849 intra-atom interactions NBONDS: found 62847 intra-atom interactions NBONDS: found 62826 intra-atom interactions NBONDS: found 62834 intra-atom interactions --------------- step= 32250 at 16.12500 ps -------------------------------- | E(kin)+E(total)=875.460 E(kin)=606.323 temperature=300.459 | | Etotal =269.136 grad(E)=67.837 E(BOND)=214.156 E(ANGL)=334.024 | | E(DIHE)=0.000 E(IMPR)=96.801 E(VDW )=-294.888 E(ELEC)=-139.577 | | E(CDIH)=0.940 E(NOE )=44.652 E(PLAN)=13.030 | ------------------------------------------------------------------------------- NBONDS: found 62782 intra-atom interactions NBONDS: found 62675 intra-atom interactions NBONDS: found 62605 intra-atom interactions NBONDS: found 62570 intra-atom interactions NBONDS: found 62635 intra-atom interactions NBONDS: found 62735 intra-atom interactions --------------- step= 32500 at 16.25000 ps -------------------------------- | E(kin)+E(total)=877.808 E(kin)=593.880 temperature=294.292 | | Etotal =283.928 grad(E)=70.519 E(BOND)=216.830 E(ANGL)=361.401 | | E(DIHE)=0.000 E(IMPR)=104.660 E(VDW )=-296.398 E(ELEC)=-153.023 | | E(CDIH)=0.481 E(NOE )=34.063 E(PLAN)=15.915 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=879.392 E(kin)=605.486 temperature=300.044 | | Etotal =273.906 grad(E)=68.677 E(BOND)=220.690 E(ANGL)=343.765 | | E(DIHE)=0.000 E(IMPR)=91.249 E(VDW )=-287.184 E(ELEC)=-148.076 | | E(CDIH)=1.229 E(NOE )=37.153 E(PLAN)=15.079 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.689 E(kin)=12.705 temperature=6.296 | | Etotal =14.933 grad(E)=1.418 E(BOND)=10.151 E(ANGL)=11.273 | | E(DIHE)=0.000 E(IMPR)=6.711 E(VDW )=5.002 E(ELEC)=5.684 | | E(CDIH)=1.208 E(NOE )=5.359 E(PLAN)=1.843 | ------------------------------------------------------------------------------- --------------- averages for last 32500 steps ----------------------------- | E(kin)+E(total)=881.029 E(kin)=605.318 temperature=299.960 | | Etotal =275.711 grad(E)=67.169 E(BOND)=213.108 E(ANGL)=342.546 | | E(DIHE)=0.000 E(IMPR)=89.178 E(VDW )=-284.230 E(ELEC)=-141.053 | | E(CDIH)=1.395 E(NOE )=39.113 E(PLAN)=15.654 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 32500 steps ----------------------- | E(kin)+E(total)=15.056 E(kin)=13.612 temperature=6.745 | | Etotal =17.349 grad(E)=1.580 E(BOND)=10.742 E(ANGL)=13.203 | | E(DIHE)=0.000 E(IMPR)=6.880 E(VDW )=5.243 E(ELEC)=9.490 | | E(CDIH)=1.127 E(NOE )=5.784 E(PLAN)=2.037 | ------------------------------------------------------------------------------- NBONDS: found 62782 intra-atom interactions NBONDS: found 62821 intra-atom interactions NBONDS: found 62796 intra-atom interactions NBONDS: found 62755 intra-atom interactions NBONDS: found 62749 intra-atom interactions NBONDS: found 62654 intra-atom interactions NBONDS: found 62615 intra-atom interactions --------------- step= 32750 at 16.37500 ps -------------------------------- | E(kin)+E(total)=875.543 E(kin)=599.139 temperature=296.898 | | Etotal =276.405 grad(E)=70.199 E(BOND)=225.208 E(ANGL)=348.117 | | E(DIHE)=0.000 E(IMPR)=92.769 E(VDW )=-294.083 E(ELEC)=-148.299 | | E(CDIH)=2.186 E(NOE )=35.502 E(PLAN)=15.003 | ------------------------------------------------------------------------------- NBONDS: found 62519 intra-atom interactions NBONDS: found 62512 intra-atom interactions NBONDS: found 62529 intra-atom interactions NBONDS: found 62606 intra-atom interactions NBONDS: found 62657 intra-atom interactions NBONDS: found 62601 intra-atom interactions NBONDS: found 62657 intra-atom interactions --------------- step= 33000 at 16.50000 ps -------------------------------- | E(kin)+E(total)=883.137 E(kin)=625.595 temperature=310.009 | | Etotal =257.542 grad(E)=67.573 E(BOND)=224.532 E(ANGL)=331.528 | | E(DIHE)=0.000 E(IMPR)=91.767 E(VDW )=-292.613 E(ELEC)=-154.660 | | E(CDIH)=0.234 E(NOE )=43.523 E(PLAN)=13.232 | ------------------------------------------------------------------------------- NBONDS: found 62759 intra-atom interactions NBONDS: found 62819 intra-atom interactions NBONDS: found 62869 intra-atom interactions NBONDS: found 62888 intra-atom interactions NBONDS: found 62876 intra-atom interactions --------------- step= 33250 at 16.62500 ps -------------------------------- | E(kin)+E(total)=878.328 E(kin)=611.123 temperature=302.837 | | Etotal =267.205 grad(E)=69.003 E(BOND)=210.043 E(ANGL)=344.796 | | E(DIHE)=0.000 E(IMPR)=92.721 E(VDW )=-291.118 E(ELEC)=-140.152 | | E(CDIH)=0.000 E(NOE )=38.777 E(PLAN)=12.139 | ------------------------------------------------------------------------------- NBONDS: found 62874 intra-atom interactions NBONDS: found 62837 intra-atom interactions NBONDS: found 62847 intra-atom interactions NBONDS: found 62817 intra-atom interactions NBONDS: found 62735 intra-atom interactions NBONDS: found 62684 intra-atom interactions NBONDS: found 62708 intra-atom interactions --------------- step= 33500 at 16.75000 ps -------------------------------- | E(kin)+E(total)=867.689 E(kin)=602.456 temperature=298.542 | | Etotal =265.233 grad(E)=67.209 E(BOND)=213.909 E(ANGL)=347.675 | | E(DIHE)=0.000 E(IMPR)=93.220 E(VDW )=-293.720 E(ELEC)=-149.709 | | E(CDIH)=0.306 E(NOE )=37.071 E(PLAN)=16.479 | ------------------------------------------------------------------------------- NBONDS: found 62636 intra-atom interactions NBONDS: found 62590 intra-atom interactions NBONDS: found 62614 intra-atom interactions NBONDS: found 62565 intra-atom interactions NBONDS: found 62536 intra-atom interactions NBONDS: found 62537 intra-atom interactions --------------- step= 33750 at 16.87500 ps -------------------------------- | E(kin)+E(total)=876.337 E(kin)=599.326 temperature=296.991 | | Etotal =277.012 grad(E)=70.441 E(BOND)=218.698 E(ANGL)=350.305 | | E(DIHE)=0.000 E(IMPR)=95.158 E(VDW )=-287.475 E(ELEC)=-156.675 | | E(CDIH)=1.863 E(NOE )=36.598 E(PLAN)=18.540 | ------------------------------------------------------------------------------- NBONDS: found 62533 intra-atom interactions NBONDS: found 62457 intra-atom interactions NBONDS: found 62429 intra-atom interactions NBONDS: found 62341 intra-atom interactions NBONDS: found 62262 intra-atom interactions NBONDS: found 62195 intra-atom interactions --------------- step= 34000 at 17.00000 ps -------------------------------- | E(kin)+E(total)=872.134 E(kin)=613.535 temperature=304.032 | | Etotal =258.600 grad(E)=67.968 E(BOND)=235.521 E(ANGL)=332.603 | | E(DIHE)=0.000 E(IMPR)=85.366 E(VDW )=-288.655 E(ELEC)=-150.737 | | E(CDIH)=1.022 E(NOE )=28.625 E(PLAN)=14.855 | ------------------------------------------------------------------------------- NBONDS: found 62125 intra-atom interactions NBONDS: found 62095 intra-atom interactions NBONDS: found 62086 intra-atom interactions NBONDS: found 62150 intra-atom interactions NBONDS: found 62193 intra-atom interactions NBONDS: found 62186 intra-atom interactions NBONDS: found 62186 intra-atom interactions NBONDS: found 62170 intra-atom interactions --------------- step= 34250 at 17.12500 ps -------------------------------- | E(kin)+E(total)=903.326 E(kin)=593.608 temperature=294.158 | | Etotal =309.717 grad(E)=70.635 E(BOND)=253.311 E(ANGL)=337.764 | | E(DIHE)=0.000 E(IMPR)=100.875 E(VDW )=-289.212 E(ELEC)=-143.546 | | E(CDIH)=0.873 E(NOE )=32.742 E(PLAN)=16.911 | ------------------------------------------------------------------------------- NBONDS: found 62177 intra-atom interactions NBONDS: found 62102 intra-atom interactions NBONDS: found 62017 intra-atom interactions NBONDS: found 61949 intra-atom interactions NBONDS: found 61839 intra-atom interactions NBONDS: found 61700 intra-atom interactions --------------- step= 34500 at 17.25000 ps -------------------------------- | E(kin)+E(total)=873.176 E(kin)=625.615 temperature=310.019 | | Etotal =247.561 grad(E)=68.059 E(BOND)=215.238 E(ANGL)=323.579 | | E(DIHE)=0.000 E(IMPR)=82.650 E(VDW )=-287.962 E(ELEC)=-148.218 | | E(CDIH)=1.608 E(NOE )=44.322 E(PLAN)=16.344 | ------------------------------------------------------------------------------- NBONDS: found 61641 intra-atom interactions NBONDS: found 61626 intra-atom interactions NBONDS: found 61666 intra-atom interactions NBONDS: found 61654 intra-atom interactions NBONDS: found 61681 intra-atom interactions NBONDS: found 61688 intra-atom interactions NBONDS: found 61661 intra-atom interactions NBONDS: found 61698 intra-atom interactions --------------- step= 34750 at 17.37500 ps -------------------------------- | E(kin)+E(total)=873.815 E(kin)=610.913 temperature=302.733 | | Etotal =262.902 grad(E)=67.322 E(BOND)=213.848 E(ANGL)=343.204 | | E(DIHE)=0.000 E(IMPR)=102.214 E(VDW )=-286.794 E(ELEC)=-155.546 | | E(CDIH)=0.627 E(NOE )=30.320 E(PLAN)=15.028 | ------------------------------------------------------------------------------- NBONDS: found 61695 intra-atom interactions NBONDS: found 61765 intra-atom interactions NBONDS: found 61769 intra-atom interactions NBONDS: found 61764 intra-atom interactions NBONDS: found 61791 intra-atom interactions NBONDS: found 61761 intra-atom interactions --------------- step= 35000 at 17.50000 ps -------------------------------- | E(kin)+E(total)=872.202 E(kin)=589.906 temperature=292.323 | | Etotal =282.296 grad(E)=69.570 E(BOND)=224.078 E(ANGL)=348.161 | | E(DIHE)=0.000 E(IMPR)=99.708 E(VDW )=-285.788 E(ELEC)=-145.912 | | E(CDIH)=2.501 E(NOE )=26.290 E(PLAN)=13.259 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=876.377 E(kin)=605.513 temperature=300.057 | | Etotal =270.864 grad(E)=69.069 E(BOND)=221.511 E(ANGL)=340.828 | | E(DIHE)=0.000 E(IMPR)=93.456 E(VDW )=-288.929 E(ELEC)=-151.140 | | E(CDIH)=1.190 E(NOE )=38.214 E(PLAN)=15.734 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=7.611 E(kin)=12.386 temperature=6.138 | | Etotal =14.115 grad(E)=1.330 E(BOND)=10.648 E(ANGL)=12.087 | | E(DIHE)=0.000 E(IMPR)=5.883 E(VDW )=4.335 E(ELEC)=4.062 | | E(CDIH)=0.957 E(NOE )=5.269 E(PLAN)=1.892 | ------------------------------------------------------------------------------- --------------- averages for last 35000 steps ----------------------------- | E(kin)+E(total)=880.696 E(kin)=605.332 temperature=299.967 | | Etotal =275.365 grad(E)=67.305 E(BOND)=213.708 E(ANGL)=342.423 | | E(DIHE)=0.000 E(IMPR)=89.483 E(VDW )=-284.565 E(ELEC)=-141.773 | | E(CDIH)=1.381 E(NOE )=39.049 E(PLAN)=15.659 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 35000 steps ----------------------- | E(kin)+E(total)=14.699 E(kin)=13.528 temperature=6.704 | | Etotal =17.184 grad(E)=1.638 E(BOND)=10.951 E(ANGL)=13.134 | | E(DIHE)=0.000 E(IMPR)=6.902 E(VDW )=5.323 E(ELEC)=9.569 | | E(CDIH)=1.117 E(NOE )=5.753 E(PLAN)=2.027 | ------------------------------------------------------------------------------- NBONDS: found 61859 intra-atom interactions NBONDS: found 61857 intra-atom interactions NBONDS: found 61835 intra-atom interactions NBONDS: found 61783 intra-atom interactions NBONDS: found 61773 intra-atom interactions NBONDS: found 61815 intra-atom interactions --------------- step= 35250 at 17.62500 ps -------------------------------- | E(kin)+E(total)=870.094 E(kin)=613.719 temperature=304.124 | | Etotal =256.375 grad(E)=65.923 E(BOND)=206.464 E(ANGL)=344.163 | | E(DIHE)=0.000 E(IMPR)=93.458 E(VDW )=-283.438 E(ELEC)=-149.313 | | E(CDIH)=0.447 E(NOE )=31.009 E(PLAN)=13.586 | ------------------------------------------------------------------------------- NBONDS: found 61728 intra-atom interactions NBONDS: found 61667 intra-atom interactions NBONDS: found 61630 intra-atom interactions NBONDS: found 61513 intra-atom interactions NBONDS: found 61500 intra-atom interactions NBONDS: found 61529 intra-atom interactions --------------- step= 35500 at 17.75000 ps -------------------------------- | E(kin)+E(total)=881.303 E(kin)=602.550 temperature=298.589 | | Etotal =278.753 grad(E)=68.823 E(BOND)=224.276 E(ANGL)=345.587 | | E(DIHE)=0.000 E(IMPR)=90.065 E(VDW )=-288.052 E(ELEC)=-147.547 | | E(CDIH)=2.060 E(NOE )=38.713 E(PLAN)=13.653 | ------------------------------------------------------------------------------- NBONDS: found 61509 intra-atom interactions NBONDS: found 61508 intra-atom interactions NBONDS: found 61475 intra-atom interactions NBONDS: found 61516 intra-atom interactions NBONDS: found 61458 intra-atom interactions NBONDS: found 61424 intra-atom interactions NBONDS: found 61413 intra-atom interactions NBONDS: found 61411 intra-atom interactions NBONDS: found 61395 intra-atom interactions NBONDS: found 61396 intra-atom interactions NBONDS: found 61375 intra-atom interactions --------------- step= 35750 at 17.87500 ps -------------------------------- | E(kin)+E(total)=870.932 E(kin)=605.687 temperature=300.143 | | Etotal =265.246 grad(E)=66.916 E(BOND)=220.611 E(ANGL)=339.357 | | E(DIHE)=0.000 E(IMPR)=91.278 E(VDW )=-284.042 E(ELEC)=-156.056 | | E(CDIH)=0.837 E(NOE )=38.318 E(PLAN)=14.941 | ------------------------------------------------------------------------------- NBONDS: found 61410 intra-atom interactions NBONDS: found 61420 intra-atom interactions NBONDS: found 61424 intra-atom interactions NBONDS: found 61418 intra-atom interactions NBONDS: found 61398 intra-atom interactions NBONDS: found 61400 intra-atom interactions NBONDS: found 61392 intra-atom interactions NBONDS: found 61387 intra-atom interactions NBONDS: found 61413 intra-atom interactions --------------- step= 36000 at 18.00000 ps -------------------------------- | E(kin)+E(total)=877.164 E(kin)=620.506 temperature=307.487 | | Etotal =256.658 grad(E)=68.428 E(BOND)=220.255 E(ANGL)=330.907 | | E(DIHE)=0.000 E(IMPR)=83.147 E(VDW )=-285.282 E(ELEC)=-152.382 | | E(CDIH)=0.897 E(NOE )=44.968 E(PLAN)=14.148 | ------------------------------------------------------------------------------- NBONDS: found 61399 intra-atom interactions NBONDS: found 61339 intra-atom interactions NBONDS: found 61367 intra-atom interactions NBONDS: found 61361 intra-atom interactions NBONDS: found 61410 intra-atom interactions NBONDS: found 61461 intra-atom interactions NBONDS: found 61467 intra-atom interactions --------------- step= 36250 at 18.12500 ps -------------------------------- | E(kin)+E(total)=878.717 E(kin)=618.660 temperature=306.572 | | Etotal =260.057 grad(E)=68.100 E(BOND)=219.872 E(ANGL)=346.654 | | E(DIHE)=0.000 E(IMPR)=85.534 E(VDW )=-292.782 E(ELEC)=-155.814 | | E(CDIH)=1.471 E(NOE )=39.111 E(PLAN)=16.011 | ------------------------------------------------------------------------------- NBONDS: found 61436 intra-atom interactions NBONDS: found 61457 intra-atom interactions NBONDS: found 61446 intra-atom interactions NBONDS: found 61491 intra-atom interactions NBONDS: found 61526 intra-atom interactions NBONDS: found 61573 intra-atom interactions NBONDS: found 61627 intra-atom interactions --------------- step= 36500 at 18.25000 ps -------------------------------- | E(kin)+E(total)=872.198 E(kin)=607.217 temperature=300.902 | | Etotal =264.981 grad(E)=66.941 E(BOND)=222.259 E(ANGL)=336.402 | | E(DIHE)=0.000 E(IMPR)=96.051 E(VDW )=-291.339 E(ELEC)=-147.074 | | E(CDIH)=0.236 E(NOE )=33.668 E(PLAN)=14.778 | ------------------------------------------------------------------------------- NBONDS: found 61699 intra-atom interactions NBONDS: found 61753 intra-atom interactions NBONDS: found 61922 intra-atom interactions NBONDS: found 61926 intra-atom interactions NBONDS: found 61977 intra-atom interactions NBONDS: found 62125 intra-atom interactions NBONDS: found 62209 intra-atom interactions --------------- step= 36750 at 18.37500 ps -------------------------------- | E(kin)+E(total)=870.551 E(kin)=600.741 temperature=297.693 | | Etotal =269.809 grad(E)=67.323 E(BOND)=200.094 E(ANGL)=363.468 | | E(DIHE)=0.000 E(IMPR)=94.682 E(VDW )=-295.811 E(ELEC)=-148.786 | | E(CDIH)=0.023 E(NOE )=44.886 E(PLAN)=11.253 | ------------------------------------------------------------------------------- NBONDS: found 62225 intra-atom interactions NBONDS: found 62304 intra-atom interactions NBONDS: found 62303 intra-atom interactions NBONDS: found 62419 intra-atom interactions NBONDS: found 62425 intra-atom interactions NBONDS: found 62352 intra-atom interactions --------------- step= 37000 at 18.50000 ps -------------------------------- | E(kin)+E(total)=871.886 E(kin)=597.413 temperature=296.043 | | Etotal =274.473 grad(E)=68.525 E(BOND)=220.190 E(ANGL)=354.247 | | E(DIHE)=0.000 E(IMPR)=91.099 E(VDW )=-284.027 E(ELEC)=-154.576 | | E(CDIH)=0.382 E(NOE )=31.585 E(PLAN)=15.572 | ------------------------------------------------------------------------------- NBONDS: found 62389 intra-atom interactions NBONDS: found 62427 intra-atom interactions NBONDS: found 62536 intra-atom interactions NBONDS: found 62573 intra-atom interactions NBONDS: found 62573 intra-atom interactions NBONDS: found 62643 intra-atom interactions NBONDS: found 62624 intra-atom interactions --------------- step= 37250 at 18.62500 ps -------------------------------- | E(kin)+E(total)=880.295 E(kin)=626.944 temperature=310.677 | | Etotal =253.351 grad(E)=68.259 E(BOND)=198.627 E(ANGL)=355.799 | | E(DIHE)=0.000 E(IMPR)=86.795 E(VDW )=-286.957 E(ELEC)=-149.946 | | E(CDIH)=0.046 E(NOE )=34.352 E(PLAN)=14.634 | ------------------------------------------------------------------------------- NBONDS: found 62611 intra-atom interactions NBONDS: found 62625 intra-atom interactions NBONDS: found 62588 intra-atom interactions NBONDS: found 62587 intra-atom interactions NBONDS: found 62507 intra-atom interactions NBONDS: found 62415 intra-atom interactions --------------- step= 37500 at 18.75000 ps -------------------------------- | E(kin)+E(total)=875.586 E(kin)=600.246 temperature=297.447 | | Etotal =275.341 grad(E)=69.691 E(BOND)=237.601 E(ANGL)=335.921 | | E(DIHE)=0.000 E(IMPR)=92.912 E(VDW )=-294.362 E(ELEC)=-151.477 | | E(CDIH)=0.191 E(NOE )=39.181 E(PLAN)=15.373 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=880.609 E(kin)=605.474 temperature=300.038 | | Etotal =275.135 grad(E)=68.530 E(BOND)=221.299 E(ANGL)=345.520 | | E(DIHE)=0.000 E(IMPR)=92.605 E(VDW )=-287.449 E(ELEC)=-150.434 | | E(CDIH)=1.244 E(NOE )=37.209 E(PLAN)=15.141 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.481 E(kin)=12.699 temperature=6.293 | | Etotal =14.833 grad(E)=1.495 E(BOND)=9.931 E(ANGL)=10.673 | | E(DIHE)=0.000 E(IMPR)=6.452 E(VDW )=4.296 E(ELEC)=2.896 | | E(CDIH)=0.985 E(NOE )=4.870 E(PLAN)=1.957 | ------------------------------------------------------------------------------- --------------- averages for last 37500 steps ----------------------------- | E(kin)+E(total)=880.691 E(kin)=605.341 temperature=299.972 | | Etotal =275.349 grad(E)=67.387 E(BOND)=214.214 E(ANGL)=342.630 | | E(DIHE)=0.000 E(IMPR)=89.691 E(VDW )=-284.758 E(ELEC)=-142.351 | | E(CDIH)=1.372 E(NOE )=38.926 E(PLAN)=15.625 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 37500 steps ----------------------- | E(kin)+E(total)=14.368 E(kin)=13.474 temperature=6.677 | | Etotal =17.037 grad(E)=1.657 E(BOND)=11.049 E(ANGL)=13.007 | | E(DIHE)=0.000 E(IMPR)=6.917 E(VDW )=5.309 E(ELEC)=9.523 | | E(CDIH)=1.110 E(NOE )=5.717 E(PLAN)=2.027 | ------------------------------------------------------------------------------- NBONDS: found 62440 intra-atom interactions NBONDS: found 62450 intra-atom interactions NBONDS: found 62460 intra-atom interactions NBONDS: found 62515 intra-atom interactions NBONDS: found 62562 intra-atom interactions NBONDS: found 62555 intra-atom interactions NBONDS: found 62582 intra-atom interactions --------------- step= 37750 at 18.87500 ps -------------------------------- | E(kin)+E(total)=854.351 E(kin)=599.649 temperature=297.151 | | Etotal =254.702 grad(E)=67.516 E(BOND)=207.356 E(ANGL)=330.096 | | E(DIHE)=0.000 E(IMPR)=92.425 E(VDW )=-284.061 E(ELEC)=-149.105 | | E(CDIH)=2.344 E(NOE )=39.245 E(PLAN)=16.404 | ------------------------------------------------------------------------------- NBONDS: found 62570 intra-atom interactions NBONDS: found 62561 intra-atom interactions NBONDS: found 62541 intra-atom interactions NBONDS: found 62500 intra-atom interactions NBONDS: found 62500 intra-atom interactions NBONDS: found 62533 intra-atom interactions --------------- step= 38000 at 19.00000 ps -------------------------------- | E(kin)+E(total)=879.289 E(kin)=603.614 temperature=299.116 | | Etotal =275.675 grad(E)=68.726 E(BOND)=229.931 E(ANGL)=326.601 | | E(DIHE)=0.000 E(IMPR)=97.523 E(VDW )=-284.351 E(ELEC)=-142.583 | | E(CDIH)=2.094 E(NOE )=32.896 E(PLAN)=13.563 | ------------------------------------------------------------------------------- NBONDS: found 62512 intra-atom interactions NBONDS: found 62545 intra-atom interactions NBONDS: found 62511 intra-atom interactions NBONDS: found 62455 intra-atom interactions NBONDS: found 62387 intra-atom interactions NBONDS: found 62405 intra-atom interactions NBONDS: found 62331 intra-atom interactions --------------- step= 38250 at 19.12500 ps -------------------------------- | E(kin)+E(total)=872.388 E(kin)=611.281 temperature=302.915 | | Etotal =261.107 grad(E)=66.887 E(BOND)=204.371 E(ANGL)=358.860 | | E(DIHE)=0.000 E(IMPR)=87.595 E(VDW )=-285.101 E(ELEC)=-152.199 | | E(CDIH)=0.485 E(NOE )=30.010 E(PLAN)=17.086 | ------------------------------------------------------------------------------- NBONDS: found 62328 intra-atom interactions NBONDS: found 62387 intra-atom interactions NBONDS: found 62323 intra-atom interactions NBONDS: found 62329 intra-atom interactions NBONDS: found 62364 intra-atom interactions --------------- step= 38500 at 19.25000 ps -------------------------------- | E(kin)+E(total)=865.513 E(kin)=579.310 temperature=287.073 | | Etotal =286.202 grad(E)=68.398 E(BOND)=227.546 E(ANGL)=359.189 | | E(DIHE)=0.000 E(IMPR)=93.599 E(VDW )=-291.848 E(ELEC)=-149.644 | | E(CDIH)=2.220 E(NOE )=28.922 E(PLAN)=16.218 | ------------------------------------------------------------------------------- NBONDS: found 62324 intra-atom interactions NBONDS: found 62358 intra-atom interactions NBONDS: found 62412 intra-atom interactions NBONDS: found 62376 intra-atom interactions NBONDS: found 62368 intra-atom interactions NBONDS: found 62300 intra-atom interactions NBONDS: found 62293 intra-atom interactions NBONDS: found 62341 intra-atom interactions --------------- step= 38750 at 19.37500 ps -------------------------------- | E(kin)+E(total)=882.980 E(kin)=609.223 temperature=301.896 | | Etotal =273.756 grad(E)=68.665 E(BOND)=216.228 E(ANGL)=342.995 | | E(DIHE)=0.000 E(IMPR)=85.771 E(VDW )=-276.903 E(ELEC)=-145.599 | | E(CDIH)=1.294 E(NOE )=34.314 E(PLAN)=15.658 | ------------------------------------------------------------------------------- NBONDS: found 62395 intra-atom interactions NBONDS: found 62454 intra-atom interactions NBONDS: found 62514 intra-atom interactions NBONDS: found 62579 intra-atom interactions NBONDS: found 62635 intra-atom interactions NBONDS: found 62648 intra-atom interactions --------------- step= 39000 at 19.50000 ps -------------------------------- | E(kin)+E(total)=877.363 E(kin)=612.950 temperature=303.742 | | Etotal =264.413 grad(E)=65.289 E(BOND)=209.155 E(ANGL)=355.285 | | E(DIHE)=0.000 E(IMPR)=87.699 E(VDW )=-288.763 E(ELEC)=-146.563 | | E(CDIH)=0.251 E(NOE )=31.019 E(PLAN)=16.330 | ------------------------------------------------------------------------------- NBONDS: found 62683 intra-atom interactions NBONDS: found 62652 intra-atom interactions NBONDS: found 62596 intra-atom interactions NBONDS: found 62518 intra-atom interactions NBONDS: found 62538 intra-atom interactions NBONDS: found 62461 intra-atom interactions --------------- step= 39250 at 19.62500 ps -------------------------------- | E(kin)+E(total)=869.909 E(kin)=579.335 temperature=287.085 | | Etotal =290.574 grad(E)=69.834 E(BOND)=234.255 E(ANGL)=345.101 | | E(DIHE)=0.000 E(IMPR)=90.047 E(VDW )=-288.105 E(ELEC)=-149.035 | | E(CDIH)=0.386 E(NOE )=45.194 E(PLAN)=12.731 | ------------------------------------------------------------------------------- NBONDS: found 62404 intra-atom interactions NBONDS: found 62391 intra-atom interactions NBONDS: found 62324 intra-atom interactions NBONDS: found 62277 intra-atom interactions NBONDS: found 62231 intra-atom interactions NBONDS: found 62211 intra-atom interactions NBONDS: found 62170 intra-atom interactions NBONDS: found 62125 intra-atom interactions --------------- step= 39500 at 19.75000 ps -------------------------------- | E(kin)+E(total)=878.193 E(kin)=616.880 temperature=305.690 | | Etotal =261.313 grad(E)=67.071 E(BOND)=218.992 E(ANGL)=338.962 | | E(DIHE)=0.000 E(IMPR)=81.725 E(VDW )=-279.458 E(ELEC)=-147.165 | | E(CDIH)=1.809 E(NOE )=31.849 E(PLAN)=14.599 | ------------------------------------------------------------------------------- NBONDS: found 62119 intra-atom interactions NBONDS: found 62130 intra-atom interactions NBONDS: found 62056 intra-atom interactions NBONDS: found 62026 intra-atom interactions NBONDS: found 62057 intra-atom interactions NBONDS: found 62074 intra-atom interactions NBONDS: found 62047 intra-atom interactions NBONDS: found 62044 intra-atom interactions --------------- step= 39750 at 19.87500 ps -------------------------------- | E(kin)+E(total)=875.646 E(kin)=623.635 temperature=309.037 | | Etotal =252.011 grad(E)=65.724 E(BOND)=225.054 E(ANGL)=320.869 | | E(DIHE)=0.000 E(IMPR)=96.186 E(VDW )=-295.455 E(ELEC)=-145.764 | | E(CDIH)=0.442 E(NOE )=35.258 E(PLAN)=15.421 | ------------------------------------------------------------------------------- NBONDS: found 62001 intra-atom interactions NBONDS: found 61970 intra-atom interactions NBONDS: found 61887 intra-atom interactions NBONDS: found 61856 intra-atom interactions NBONDS: found 61795 intra-atom interactions NBONDS: found 61790 intra-atom interactions --------------- step= 40000 at 20.00000 ps -------------------------------- | E(kin)+E(total)=896.502 E(kin)=610.208 temperature=302.384 | | Etotal =286.294 grad(E)=66.339 E(BOND)=211.470 E(ANGL)=347.786 | | E(DIHE)=0.000 E(IMPR)=105.654 E(VDW )=-286.063 E(ELEC)=-144.682 | | E(CDIH)=0.113 E(NOE )=37.204 E(PLAN)=14.812 | ------------------------------------------------------------------------------- --------------- averages for last 2500 steps ----------------------------- | E(kin)+E(total)=879.290 E(kin)=605.400 temperature=300.001 | | Etotal =273.890 grad(E)=68.094 E(BOND)=220.217 E(ANGL)=345.517 | | E(DIHE)=0.000 E(IMPR)=90.349 E(VDW )=-288.633 E(ELEC)=-147.206 | | E(CDIH)=1.217 E(NOE )=37.182 E(PLAN)=15.247 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2500 steps ----------------------- | E(kin)+E(total)=8.797 E(kin)=12.359 temperature=6.125 | | Etotal =14.704 grad(E)=1.323 E(BOND)=9.251 E(ANGL)=12.001 | | E(DIHE)=0.000 E(IMPR)=6.384 E(VDW )=4.087 E(ELEC)=2.903 | | E(CDIH)=1.047 E(NOE )=4.791 E(PLAN)=1.469 | ------------------------------------------------------------------------------- --------------- averages for last 40000 steps ----------------------------- | E(kin)+E(total)=880.603 E(kin)=605.345 temperature=299.974 | | Etotal =275.258 grad(E)=67.431 E(BOND)=214.589 E(ANGL)=342.810 | | E(DIHE)=0.000 E(IMPR)=89.732 E(VDW )=-285.000 E(ELEC)=-142.654 | | E(CDIH)=1.362 E(NOE )=38.817 E(PLAN)=15.601 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 40000 steps ----------------------- | E(kin)+E(total)=14.089 E(kin)=13.407 temperature=6.644 | | Etotal =16.904 grad(E)=1.647 E(BOND)=11.042 E(ANGL)=12.966 | | E(DIHE)=0.000 E(IMPR)=6.887 E(VDW )=5.325 E(ELEC)=9.323 | | E(CDIH)=1.106 E(NOE )=5.679 E(PLAN)=1.999 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.05169 -0.02238 0.03293 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 21:09:03 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 62202 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-313.614 grad(E)=5.099 E(BOND)=8.451 E(ANGL)=90.403 | | E(DIHE)=0.000 E(IMPR)=11.430 E(VDW )=-296.432 E(ELEC)=-150.019 | | E(CDIH)=0.000 E(NOE )=8.853 E(PLAN)=13.700 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-329.911 grad(E)=3.298 E(BOND)=5.621 E(ANGL)=82.236 | | E(DIHE)=0.000 E(IMPR)=11.205 E(VDW )=-299.302 E(ELEC)=-151.679 | | E(CDIH)=0.036 E(NOE )=9.325 E(PLAN)=12.647 | ------------------------------------------------------------------------------- NBONDS: found 62167 intra-atom interactions --------------- cycle= 75 ------ stepsize= 0.0001 ----------------------- | Etotal =-334.716 grad(E)=1.623 E(BOND)=5.420 E(ANGL)=80.502 | | E(DIHE)=0.000 E(IMPR)=10.662 E(VDW )=-299.553 E(ELEC)=-153.606 | | E(CDIH)=0.042 E(NOE )=9.907 E(PLAN)=11.910 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-336.817 grad(E)=1.351 E(BOND)=5.504 E(ANGL)=79.991 | | E(DIHE)=0.000 E(IMPR)=10.674 E(VDW )=-298.756 E(ELEC)=-155.707 | | E(CDIH)=0.047 E(NOE )=10.033 E(PLAN)=11.397 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =-338.422 grad(E)=1.123 E(BOND)=5.498 E(ANGL)=79.457 | | E(DIHE)=0.000 E(IMPR)=10.739 E(VDW )=-298.231 E(ELEC)=-157.516 | | E(CDIH)=0.084 E(NOE )=10.573 E(PLAN)=10.973 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-339.613 grad(E)=1.070 E(BOND)=5.392 E(ANGL)=79.358 | | E(DIHE)=0.000 E(IMPR)=10.660 E(VDW )=-297.693 E(ELEC)=-158.963 | | E(CDIH)=0.124 E(NOE )=10.589 E(PLAN)=10.920 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0001 ----------------------- | Etotal =-340.631 grad(E)=0.643 E(BOND)=5.314 E(ANGL)=78.711 | | E(DIHE)=0.000 E(IMPR)=10.847 E(VDW )=-297.390 E(ELEC)=-159.953 | | E(CDIH)=0.163 E(NOE )=10.641 E(PLAN)=11.037 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-341.427 grad(E)=0.842 E(BOND)=5.269 E(ANGL)=78.409 | | E(DIHE)=0.000 E(IMPR)=10.830 E(VDW )=-296.969 E(ELEC)=-160.947 | | E(CDIH)=0.127 E(NOE )=10.659 E(PLAN)=11.195 | ------------------------------------------------------------------------------- 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 $RMS_BOND set to 0.184011E-02 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 0.000000E+00 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.635 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 0.635118 (real) X-PLOR>evaluate ($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 $V_DIHE set to 0.000000E+00 (real) X-PLOR>print threshold=5 impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.317 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 0.317483 (real) X-PLOR>evaluate ($v_impr=$violations) EVALUATE: symbol $V_IMPR set to 0.000000E+00 (real) X-PLOR>print threshold=0.2 noe NOEPRI: RMS diff. = 0.011, #(violat.> 0.2)= 0 of 928 NOEs NOEPRI: RMS diff. class NIL = 0.011, #(viol.> 0.2)= 0 of 928 NOEs X-PLOR>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.107175E-01 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 0 RMS deviation= 0.051 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.506444E-01 (real) X-PLOR>evaluate ($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 5.26856, angle 78.4088, dihedral 0, improper 10.8304, NOE 10.6594, c-dihedral 0.126883, planar 11.1955, VdW -296.969, elec -160.947, total -341.427 RMSD: bond 1.840111E-03, angle 0.635118, dihedral 0, improper 0.317483, NOE 1.071745E-02, c-dihedral 5.064444E-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= 2821.1611 s X-PLOR: entry time at 21:08:25 17-Aug-96 X-PLOR: exit time at 21:55:36 17-Aug-96