XPLOR-NIH version 2.18-pre4 C.D. Schwieters, J.J. Kuszewski, Progr. NMR Spectr. 48, 47-62 (2006). N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih based on X-PLOR 3.851 by A.T. Brunger User: schwitrs on: tan (x86_64/Linux ) at: 11-Jun-07 15:23:18 X-PLOR>remarks learn2.inp X-PLOR>remarks test parameter learning and reduction facilities X-PLOR>remarks Thomas Simonson X-PLOR>remarks ================ X-PLOR> X-PLOR>topology @TOPPAR:toph11.pro end ASSFIL: file /home/schwitrs/xplor/toppar/toph11.pro opened. RTFRDR>REMARKS TOPH11.PRO ( from TOPH10.INP) RTFRDR>REMARKS ============================= RTFRDR>REMARKS Charges and atom order modified for neutral GROUPs. RTFRDR>REMARKS Histidine charges set to Del Bene and Cohen sto-3g calculations. RTFRDR>REMARKS Amide charges set to match the experimental dipole moment. RTFRDR>REMARKS DNA/RNA atoms appended . RTFRDR>REMARKS few atoms never referenced switched off. RTFRDR>REMARKS Default for HIStidines is the doubly protonated state RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @TOPPAR:param11.pro end ASSFIL: file /home/schwitrs/xplor/toppar/param11.pro opened. PARRDR>REMARKS PARAM11.PRO ( from PARAM6A ) PARRDR>REMARKS =========== PARRDR>REMARKS PROTEIN PARAMETERS: PARRDR>REMARKS PEPTIDE GEOMETRY FROM RAMACHANDRAN ET AL BBA 359:298 (1974) PARRDR>REMARKS TORSIONS FROM HAGLER ET AL JACS 98:4600 (1976) PARRDR>REMARKS LENNARD-JONES NONBONDED PARAMETERS WITH SPECIAL TREATMENT OF 1:4 PARRDR>REMARKS CARBON-CARBON INTERACTIONS: JORGENSON ET. AL. PARRDR>REMARKS JACS 103:3976-3985 WITH 1-4 RC=1.80/0.1 PARRDR>REMARKS PARRDR>set echo=false end PARRDR> end X-PLOR>parameter PARRDR> nbonds NBDSET> atom cdie shift eps=1.0 NBDSET> cutnb=100.0 NBDSET> nbxmod=5 vswitch NBDSET> end PARRDR>end X-PLOR> X-PLOR>segment SEGMENT> name=tryp SEGMENT> chain CHAIN> @TOPPAR:toph11.pep ASSFIL: file /home/schwitrs/xplor/toppar/toph11.pep opened. CHAIN>REMARKS TOPH11-MACRO for protein sequence CHAIN>SET ECHO=FALSE END CHAIN> sequence SEQUENCE> TRP MAPIC: Atom numbers being modified SEQUence-element (terminate with END) = end MAPIC: Atom numbers being modified CHAIN> end SEGMENT>end SEGMNT: 1 residues were inserted into segment "TRYP" XPLOR: current counts (number in parenthesis is maximum) NATOM= 19(MAXA= 200) NBOND= 20(MAXB= 100) NTHETA= 28(MAXT= 100) NGRP= 6(MAXGRP= 100) NPHI= 10(MAXP= 100) NIMPHI= 15(MAXIMP= 100) NDON= 4(MAXPAD= 100) NACC= 2(MAXPAD= 100) NNB= 36(MAXNB= 100) X-PLOR> X-PLOR>coor COOR> remarks TRYPTOPHAN BUILT AND MINIMIZED WITH SD 50 STEPS, ABNR 500 STEP, COOR> remarks AND CG 50 STEPS COOR> remarks EPS=R POTENTIAL COOR> natoms 19 COOR> 1 TRP HT1 0.10124 0.57409 -1.38529 TRYP 1 0.00000 X-PLOR> X-PLOR> X-PLOR>vector do (fbeta=10) (all) SELRPN: 19 atoms have been selected out of 19 X-PLOR> X-PLOR>set seed=271828. end X-PLOR>dynamics verlet DYNAmics> iasvel=maxwell firsttemp=298. DYNAmics> iasors=500 finaltemp=298. DYNAmics> nstep=500 timestep=0.002 DYNAmics> iprfrq=5 DYNAmics> tcoupling=true tbath=298. DYNAmics> ascii=true DYNAmics> trajectory=learn1.dat nsavc=10 DYNAmics>end ASSFIL: file /home/schwitrs/xplor/test/learn1.dat opened. DYNAMC: number of degrees of freedom= 57 ASSVEL: velocities assigned at 298.0000 K, SEED= 271828.000 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 3.15083 0.85925 -1.15799 velocity [A/ps] : 1.36997 -0.97150 0.89849 ang. mom. [amu A/ps] : -19.98063 -425.45856 -291.98269 kin. ener. [Kcal/mol] : 0.88543 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.15083 0.85925 -1.15799 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 MAKINB: mode 5 found 83 exclusions, 20 interactions(1-4) and 63 GB exclusions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18.648 E(kin)=15.981 temperature=282.173 | | Etotal =-34.629 grad(E)=13.467 E(BOND)=2.002 E(ANGL)=5.003 | | E(DIHE)=3.599 E(IMPR)=6.918 E(VDW )=-2.124 E(ELEC)=-50.027 | ------------------------------------------------------------------------------- --------------- step= 1 at 0.00200 ps -------------------------------- | E(kin)+E(total)=-18.154 E(kin)=13.195 temperature=232.980 | | Etotal =-31.349 grad(E)=17.800 E(BOND)=3.655 E(ANGL)=5.591 | | E(DIHE)=3.602 E(IMPR)=8.010 E(VDW )=-2.028 E(ELEC)=-50.179 | ------------------------------------------------------------------------------- --------------- step= 2 at 0.00400 ps -------------------------------- | E(kin)+E(total)=-17.923 E(kin)=10.045 temperature=177.364 | | Etotal =-27.968 grad(E)=24.227 E(BOND)=5.544 E(ANGL)=6.969 | | E(DIHE)=3.599 E(IMPR)=8.192 E(VDW )=-1.775 E(ELEC)=-50.497 | ------------------------------------------------------------------------------- --------------- step= 3 at 0.00600 ps -------------------------------- | E(kin)+E(total)=-17.686 E(kin)=9.864 temperature=174.170 | | Etotal =-27.550 grad(E)=27.254 E(BOND)=6.006 E(ANGL)=8.007 | | E(DIHE)=3.597 E(IMPR)=7.275 E(VDW )=-1.429 E(ELEC)=-51.006 | ------------------------------------------------------------------------------- --------------- step= 4 at 0.00800 ps -------------------------------- | E(kin)+E(total)=-17.384 E(kin)=13.714 temperature=242.151 | | Etotal =-31.098 grad(E)=23.485 E(BOND)=4.780 E(ANGL)=8.172 | | E(DIHE)=3.594 E(IMPR)=5.510 E(VDW )=-1.117 E(ELEC)=-52.037 | ------------------------------------------------------------------------------- --------------- step= 5 at 0.01000 ps -------------------------------- | E(kin)+E(total)=-17.762 E(kin)=19.491 temperature=344.146 | | Etotal =-37.252 grad(E)=13.341 E(BOND)=1.833 E(ANGL)=8.182 | | E(DIHE)=3.584 E(IMPR)=3.639 E(VDW )=-0.846 E(ELEC)=-53.644 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-17.782 E(kin)=13.262 temperature=234.162 | | Etotal =-31.043 grad(E)=21.222 E(BOND)=4.364 E(ANGL)=7.384 | | E(DIHE)=3.595 E(IMPR)=6.525 E(VDW )=-1.439 E(ELEC)=-51.473 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.256 E(kin)=3.490 temperature=61.623 | | Etotal =3.473 grad(E)=4.987 E(BOND)=1.495 E(ANGL)=1.004 | | E(DIHE)=0.006 E(IMPR)=1.727 E(VDW )=0.428 E(ELEC)=1.255 | ------------------------------------------------------------------------------- --------------- step= 6 at 0.01200 ps -------------------------------- | E(kin)+E(total)=-17.428 E(kin)=19.883 temperature=351.069 | | Etotal =-37.311 grad(E)=15.639 E(BOND)=3.407 E(ANGL)=9.132 | | E(DIHE)=3.565 E(IMPR)=2.370 E(VDW )=-0.431 E(ELEC)=-55.353 | ------------------------------------------------------------------------------- --------------- step= 7 at 0.01400 ps -------------------------------- | E(kin)+E(total)=-17.377 E(kin)=16.703 temperature=294.930 | | Etotal =-34.080 grad(E)=23.265 E(BOND)=5.957 E(ANGL)=10.839 | | E(DIHE)=3.544 E(IMPR)=1.939 E(VDW )=0.248 E(ELEC)=-56.608 | ------------------------------------------------------------------------------- --------------- step= 8 at 0.01600 ps -------------------------------- | E(kin)+E(total)=-17.193 E(kin)=13.700 temperature=241.901 | | Etotal =-30.893 grad(E)=26.311 E(BOND)=7.681 E(ANGL)=11.944 | | E(DIHE)=3.537 E(IMPR)=2.199 E(VDW )=0.979 E(ELEC)=-57.234 | ------------------------------------------------------------------------------- --------------- step= 9 at 0.01800 ps -------------------------------- | E(kin)+E(total)=-17.121 E(kin)=14.269 temperature=251.951 | | Etotal =-31.390 grad(E)=23.331 E(BOND)=6.617 E(ANGL)=11.727 | | E(DIHE)=3.546 E(IMPR)=2.821 E(VDW )=1.319 E(ELEC)=-57.420 | ------------------------------------------------------------------------------- WRITEC: CORD sets starting from step 10 are written every 10 steps WRITEC: where 19 atoms are "free" --------------- step= 10 at 0.02000 ps -------------------------------- | E(kin)+E(total)=-17.547 E(kin)=17.413 temperature=307.460 | | Etotal =-34.960 grad(E)=17.033 E(BOND)=3.481 E(ANGL)=10.664 | | E(DIHE)=3.564 E(IMPR)=3.526 E(VDW )=1.167 E(ELEC)=-57.361 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-17.333 E(kin)=16.394 temperature=289.462 | | Etotal =-33.727 grad(E)=21.116 E(BOND)=5.429 E(ANGL)=10.861 | | E(DIHE)=3.551 E(IMPR)=2.571 E(VDW )=0.656 E(ELEC)=-56.795 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.156 E(kin)=2.240 temperature=39.543 | | Etotal =2.365 grad(E)=4.079 E(BOND)=1.712 E(ANGL)=0.995 | | E(DIHE)=0.011 E(IMPR)=0.557 E(VDW )=0.656 E(ELEC)=0.777 | ------------------------------------------------------------------------------- --------------- averages for last 10 steps ----------------------------- | E(kin)+E(total)=-17.558 E(kin)=14.828 temperature=261.812 | | Etotal =-32.385 grad(E)=21.169 E(BOND)=4.896 E(ANGL)=9.123 | | E(DIHE)=3.573 E(IMPR)=4.548 E(VDW )=-0.391 E(ELEC)=-54.134 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10 steps ----------------------- | E(kin)+E(total)=0.308 E(kin)=3.324 temperature=58.694 | | Etotal =3.260 grad(E)=4.556 E(BOND)=1.693 E(ANGL)=2.005 | | E(DIHE)=0.024 E(IMPR)=2.357 E(VDW )=1.185 E(ELEC)=2.859 | ------------------------------------------------------------------------------- --------------- step= 11 at 0.02200 ps -------------------------------- | E(kin)+E(total)=-17.238 E(kin)=16.984 temperature=299.884 | | Etotal =-34.222 grad(E)=17.704 E(BOND)=4.142 E(ANGL)=9.934 | | E(DIHE)=3.584 E(IMPR)=4.229 E(VDW )=0.880 E(ELEC)=-56.991 | ------------------------------------------------------------------------------- --------------- step= 12 at 0.02400 ps -------------------------------- | E(kin)+E(total)=-17.164 E(kin)=14.286 temperature=252.250 | | Etotal =-31.450 grad(E)=22.553 E(BOND)=5.110 E(ANGL)=10.418 | | E(DIHE)=3.600 E(IMPR)=4.893 E(VDW )=0.736 E(ELEC)=-56.206 | ------------------------------------------------------------------------------- --------------- step= 13 at 0.02600 ps -------------------------------- | E(kin)+E(total)=-16.902 E(kin)=11.923 temperature=210.521 | | Etotal =-28.825 grad(E)=26.233 E(BOND)=5.328 E(ANGL)=11.445 | | E(DIHE)=3.604 E(IMPR)=5.433 E(VDW )=0.710 E(ELEC)=-55.344 | ------------------------------------------------------------------------------- --------------- step= 14 at 0.02800 ps -------------------------------- | E(kin)+E(total)=-16.832 E(kin)=12.556 temperature=221.694 | | Etotal =-29.387 grad(E)=23.672 E(BOND)=3.777 E(ANGL)=11.766 | | E(DIHE)=3.591 E(IMPR)=5.871 E(VDW )=0.664 E(ELEC)=-55.056 | ------------------------------------------------------------------------------- --------------- step= 15 at 0.03000 ps -------------------------------- | E(kin)+E(total)=-17.034 E(kin)=14.691 temperature=259.401 | | Etotal =-31.725 grad(E)=17.878 E(BOND)=1.930 E(ANGL)=11.551 | | E(DIHE)=3.555 E(IMPR)=6.221 E(VDW )=0.599 E(ELEC)=-55.581 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-17.034 E(kin)=14.088 temperature=248.750 | | Etotal =-31.122 grad(E)=21.608 E(BOND)=4.057 E(ANGL)=11.023 | | E(DIHE)=3.587 E(IMPR)=5.329 E(VDW )=0.718 E(ELEC)=-55.836 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.153 E(kin)=1.779 temperature=31.413 | | Etotal =1.917 grad(E)=3.337 E(BOND)=1.211 E(ANGL)=0.716 | | E(DIHE)=0.017 E(IMPR)=0.707 E(VDW )=0.094 E(ELEC)=0.691 | ------------------------------------------------------------------------------- --------------- averages for last 15 steps ----------------------------- | E(kin)+E(total)=-17.383 E(kin)=14.581 temperature=257.458 | | Etotal =-31.964 grad(E)=21.315 E(BOND)=4.617 E(ANGL)=9.756 | | E(DIHE)=3.578 E(IMPR)=4.808 E(VDW )=-0.022 E(ELEC)=-54.701 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 15 steps ----------------------- | E(kin)+E(total)=0.363 E(kin)=2.923 temperature=51.609 | | Etotal =2.944 grad(E)=4.194 E(BOND)=1.599 E(ANGL)=1.911 | | E(DIHE)=0.023 E(IMPR)=2.001 E(VDW )=1.101 E(ELEC)=2.500 | ------------------------------------------------------------------------------- --------------- step= 16 at 0.03200 ps -------------------------------- | E(kin)+E(total)=-16.619 E(kin)=13.940 temperature=246.133 | | Etotal =-30.559 grad(E)=20.551 E(BOND)=3.616 E(ANGL)=11.929 | | E(DIHE)=3.488 E(IMPR)=6.238 E(VDW )=0.666 E(ELEC)=-56.496 | ------------------------------------------------------------------------------- --------------- step= 17 at 0.03400 ps -------------------------------- | E(kin)+E(total)=-16.493 E(kin)=12.121 temperature=214.021 | | Etotal =-28.614 grad(E)=25.320 E(BOND)=5.761 E(ANGL)=12.950 | | E(DIHE)=3.393 E(IMPR)=5.636 E(VDW )=0.902 E(ELEC)=-57.256 | ------------------------------------------------------------------------------- --------------- step= 18 at 0.03600 ps -------------------------------- | E(kin)+E(total)=-16.085 E(kin)=11.263 temperature=198.867 | | Etotal =-27.348 grad(E)=27.195 E(BOND)=7.934 E(ANGL)=13.537 | | E(DIHE)=3.272 E(IMPR)=4.514 E(VDW )=1.133 E(ELEC)=-57.738 | ------------------------------------------------------------------------------- --------------- step= 19 at 0.03800 ps -------------------------------- | E(kin)+E(total)=-16.012 E(kin)=14.183 temperature=250.428 | | Etotal =-30.195 grad(E)=24.144 E(BOND)=7.169 E(ANGL)=13.086 | | E(DIHE)=3.120 E(IMPR)=3.356 E(VDW )=1.182 E(ELEC)=-58.109 | ------------------------------------------------------------------------------- --------------- step= 20 at 0.04000 ps -------------------------------- | E(kin)+E(total)=-16.184 E(kin)=18.630 temperature=328.945 | | Etotal =-34.814 grad(E)=19.461 E(BOND)=5.089 E(ANGL)=11.799 | | E(DIHE)=2.927 E(IMPR)=2.672 E(VDW )=1.074 E(ELEC)=-58.375 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-16.279 E(kin)=14.027 temperature=247.679 | | Etotal =-30.306 grad(E)=23.334 E(BOND)=5.914 E(ANGL)=12.660 | | E(DIHE)=3.240 E(IMPR)=4.483 E(VDW )=0.991 E(ELEC)=-57.595 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.236 E(kin)=2.549 temperature=45.010 | | Etotal =2.530 grad(E)=2.907 E(BOND)=1.526 E(ANGL)=0.680 | | E(DIHE)=0.199 E(IMPR)=1.339 E(VDW )=0.188 E(ELEC)=0.665 | ------------------------------------------------------------------------------- --------------- averages for last 20 steps ----------------------------- | E(kin)+E(total)=-17.107 E(kin)=14.443 temperature=255.013 | | Etotal =-31.550 grad(E)=21.820 E(BOND)=4.941 E(ANGL)=10.482 | | E(DIHE)=3.493 E(IMPR)=4.727 E(VDW )=0.232 E(ELEC)=-55.425 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 20 steps ----------------------- | E(kin)+E(total)=0.585 E(kin)=2.844 temperature=50.220 | | Etotal =2.935 grad(E)=4.009 E(BOND)=1.678 E(ANGL)=2.106 | | E(DIHE)=0.178 E(IMPR)=1.863 E(VDW )=1.054 E(ELEC)=2.524 | ------------------------------------------------------------------------------- --------------- step= 21 at 0.04200 ps -------------------------------- | E(kin)+E(total)=-15.967 E(kin)=19.909 temperature=351.529 | | Etotal =-35.876 grad(E)=19.777 E(BOND)=5.731 E(ANGL)=10.333 | | E(DIHE)=2.686 E(IMPR)=2.628 E(VDW )=0.990 E(ELEC)=-58.243 | ------------------------------------------------------------------------------- --------------- step= 22 at 0.04400 ps -------------------------------- | E(kin)+E(total)=-16.118 E(kin)=18.822 temperature=332.340 | | Etotal =-34.940 grad(E)=23.629 E(BOND)=6.658 E(ANGL)=9.533 | | E(DIHE)=2.406 E(IMPR)=2.969 E(VDW )=1.042 E(ELEC)=-57.547 | ------------------------------------------------------------------------------- --------------- step= 23 at 0.04600 ps -------------------------------- | E(kin)+E(total)=-15.876 E(kin)=16.590 temperature=292.920 | | Etotal =-32.466 grad(E)=27.555 E(BOND)=8.018 E(ANGL)=9.588 | | E(DIHE)=2.104 E(IMPR)=3.323 E(VDW )=1.151 E(ELEC)=-56.649 | ------------------------------------------------------------------------------- --------------- step= 24 at 0.04800 ps -------------------------------- | E(kin)+E(total)=-16.009 E(kin)=16.853 temperature=297.571 | | Etotal =-32.862 grad(E)=25.437 E(BOND)=7.006 E(ANGL)=9.789 | | E(DIHE)=1.799 E(IMPR)=3.531 E(VDW )=1.152 E(ELEC)=-56.139 | ------------------------------------------------------------------------------- --------------- step= 25 at 0.05000 ps -------------------------------- | E(kin)+E(total)=-16.292 E(kin)=18.408 temperature=325.032 | | Etotal =-34.700 grad(E)=20.046 E(BOND)=5.544 E(ANGL)=9.717 | | E(DIHE)=1.510 E(IMPR)=3.686 E(VDW )=0.991 E(ELEC)=-56.148 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-16.053 E(kin)=18.116 temperature=319.878 | | Etotal =-34.169 grad(E)=23.289 E(BOND)=6.591 E(ANGL)=9.792 | | E(DIHE)=2.101 E(IMPR)=3.227 E(VDW )=1.065 E(ELEC)=-56.945 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.143 E(kin)=1.243 temperature=21.945 | | Etotal =1.296 grad(E)=3.026 E(BOND)=0.900 E(ANGL)=0.285 | | E(DIHE)=0.418 E(IMPR)=0.384 E(VDW )=0.073 E(ELEC)=0.827 | ------------------------------------------------------------------------------- --------------- averages for last 25 steps ----------------------------- | E(kin)+E(total)=-16.896 E(kin)=15.177 temperature=267.986 | | Etotal =-32.073 grad(E)=22.114 E(BOND)=5.271 E(ANGL)=10.344 | | E(DIHE)=3.215 E(IMPR)=4.427 E(VDW )=0.398 E(ELEC)=-55.729 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 25 steps ----------------------- | E(kin)+E(total)=0.675 E(kin)=2.990 temperature=52.794 | | Etotal =2.885 grad(E)=3.877 E(BOND)=1.688 E(ANGL)=1.908 | | E(DIHE)=0.609 E(IMPR)=1.780 E(VDW )=1.000 E(ELEC)=2.367 | ------------------------------------------------------------------------------- --------------- step= 26 at 0.05200 ps -------------------------------- | E(kin)+E(total)=-16.144 E(kin)=17.842 temperature=315.043 | | Etotal =-33.986 grad(E)=20.842 E(BOND)=6.491 E(ANGL)=9.815 | | E(DIHE)=1.252 E(IMPR)=3.956 E(VDW )=0.742 E(ELEC)=-56.242 | ------------------------------------------------------------------------------- --------------- step= 27 at 0.05400 ps -------------------------------- | E(kin)+E(total)=-16.296 E(kin)=16.020 temperature=282.869 | | Etotal =-32.316 grad(E)=24.707 E(BOND)=7.270 E(ANGL)=10.582 | | E(DIHE)=1.030 E(IMPR)=4.396 E(VDW )=0.458 E(ELEC)=-56.052 | ------------------------------------------------------------------------------- --------------- step= 28 at 0.05600 ps -------------------------------- | E(kin)+E(total)=-15.937 E(kin)=13.604 temperature=240.202 | | Etotal =-29.540 grad(E)=27.263 E(BOND)=8.660 E(ANGL)=11.711 | | E(DIHE)=0.836 E(IMPR)=4.811 E(VDW )=0.138 E(ELEC)=-55.696 | ------------------------------------------------------------------------------- --------------- step= 29 at 0.05800 ps -------------------------------- | E(kin)+E(total)=-15.947 E(kin)=14.406 temperature=254.372 | | Etotal =-30.354 grad(E)=25.686 E(BOND)=7.263 E(ANGL)=12.464 | | E(DIHE)=0.650 E(IMPR)=4.897 E(VDW )=-0.193 E(ELEC)=-55.435 | ------------------------------------------------------------------------------- --------------- step= 30 at 0.06000 ps -------------------------------- | E(kin)+E(total)=-16.063 E(kin)=17.572 temperature=310.262 | | Etotal =-33.634 grad(E)=22.485 E(BOND)=4.808 E(ANGL)=12.197 | | E(DIHE)=0.472 E(IMPR)=4.551 E(VDW )=-0.471 E(ELEC)=-55.191 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-16.077 E(kin)=15.889 temperature=280.550 | | Etotal =-31.966 grad(E)=24.197 E(BOND)=6.898 E(ANGL)=11.354 | | E(DIHE)=0.848 E(IMPR)=4.522 E(VDW )=0.135 E(ELEC)=-55.723 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.134 E(kin)=1.678 temperature=29.635 | | Etotal =1.759 grad(E)=2.283 E(BOND)=1.258 E(ANGL)=1.003 | | E(DIHE)=0.274 E(IMPR)=0.335 E(VDW )=0.435 E(ELEC)=0.386 | ------------------------------------------------------------------------------- --------------- averages for last 30 steps ----------------------------- | E(kin)+E(total)=-16.760 E(kin)=15.296 temperature=270.080 | | Etotal =-32.056 grad(E)=22.461 E(BOND)=5.542 E(ANGL)=10.512 | | E(DIHE)=2.820 E(IMPR)=4.443 E(VDW )=0.354 E(ELEC)=-55.728 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 30 steps ----------------------- | E(kin)+E(total)=0.690 E(kin)=2.827 temperature=49.909 | | Etotal =2.730 grad(E)=3.742 E(BOND)=1.734 E(ANGL)=1.829 | | E(DIHE)=1.048 E(IMPR)=1.631 E(VDW )=0.936 E(ELEC)=2.166 | ------------------------------------------------------------------------------- --------------- step= 31 at 0.06200 ps -------------------------------- | E(kin)+E(total)=-15.930 E(kin)=19.863 temperature=350.727 | | Etotal =-35.794 grad(E)=20.463 E(BOND)=4.445 E(ANGL)=10.802 | | E(DIHE)=0.341 E(IMPR)=3.911 E(VDW )=-0.665 E(ELEC)=-54.627 | ------------------------------------------------------------------------------- --------------- step= 32 at 0.06400 ps -------------------------------- | E(kin)+E(total)=-16.243 E(kin)=20.720 temperature=365.857 | | Etotal =-36.963 grad(E)=20.877 E(BOND)=5.013 E(ANGL)=9.081 | | E(DIHE)=0.308 E(IMPR)=3.150 E(VDW )=-0.818 E(ELEC)=-53.698 | ------------------------------------------------------------------------------- --------------- step= 33 at 0.06600 ps -------------------------------- | E(kin)+E(total)=-16.052 E(kin)=19.067 temperature=336.669 | | Etotal =-35.119 grad(E)=24.630 E(BOND)=7.971 E(ANGL)=7.902 | | E(DIHE)=0.382 E(IMPR)=2.452 E(VDW )=-1.012 E(ELEC)=-52.815 | ------------------------------------------------------------------------------- --------------- step= 34 at 0.06800 ps -------------------------------- | E(kin)+E(total)=-16.215 E(kin)=18.299 temperature=323.108 | | Etotal =-34.514 grad(E)=25.441 E(BOND)=8.974 E(ANGL)=7.623 | | E(DIHE)=0.533 E(IMPR)=2.046 E(VDW )=-1.285 E(ELEC)=-52.405 | ------------------------------------------------------------------------------- --------------- step= 35 at 0.07000 ps -------------------------------- | E(kin)+E(total)=-16.383 E(kin)=18.364 temperature=324.254 | | Etotal =-34.747 grad(E)=24.168 E(BOND)=8.254 E(ANGL)=8.226 | | E(DIHE)=0.739 E(IMPR)=2.049 E(VDW )=-1.575 E(ELEC)=-52.440 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-16.165 E(kin)=19.263 temperature=340.123 | | Etotal =-35.427 grad(E)=23.116 E(BOND)=6.931 E(ANGL)=8.727 | | E(DIHE)=0.461 E(IMPR)=2.722 E(VDW )=-1.071 E(ELEC)=-53.197 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.157 E(kin)=0.923 temperature=16.297 | | Etotal =0.881 grad(E)=2.042 E(BOND)=1.837 E(ANGL)=1.147 | | E(DIHE)=0.159 E(IMPR)=0.719 E(VDW )=0.326 E(ELEC)=0.853 | ------------------------------------------------------------------------------- --------------- averages for last 35 steps ----------------------------- | E(kin)+E(total)=-16.675 E(kin)=15.863 temperature=280.086 | | Etotal =-32.537 grad(E)=22.554 E(BOND)=5.741 E(ANGL)=10.257 | | E(DIHE)=2.483 E(IMPR)=4.197 E(VDW )=0.151 E(ELEC)=-55.366 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 35 steps ----------------------- | E(kin)+E(total)=0.674 E(kin)=2.983 temperature=52.667 | | Etotal =2.810 grad(E)=3.556 E(BOND)=1.815 E(ANGL)=1.856 | | E(DIHE)=1.276 E(IMPR)=1.648 E(VDW )=1.007 E(ELEC)=2.216 | ------------------------------------------------------------------------------- --------------- step= 36 at 0.07200 ps -------------------------------- | E(kin)+E(total)=-16.245 E(kin)=18.054 temperature=318.774 | | Etotal =-34.299 grad(E)=23.752 E(BOND)=7.570 E(ANGL)=9.143 | | E(DIHE)=0.986 E(IMPR)=2.364 E(VDW )=-1.773 E(ELEC)=-52.588 | ------------------------------------------------------------------------------- --------------- step= 37 at 0.07400 ps -------------------------------- | E(kin)+E(total)=-16.580 E(kin)=18.412 temperature=325.094 | | Etotal =-34.992 grad(E)=23.165 E(BOND)=5.836 E(ANGL)=9.685 | | E(DIHE)=1.249 E(IMPR)=2.808 E(VDW )=-1.833 E(ELEC)=-52.737 | ------------------------------------------------------------------------------- --------------- step= 38 at 0.07600 ps -------------------------------- | E(kin)+E(total)=-16.455 E(kin)=17.695 temperature=312.442 | | Etotal =-34.150 grad(E)=23.270 E(BOND)=6.076 E(ANGL)=9.821 | | E(DIHE)=1.517 E(IMPR)=3.218 E(VDW )=-1.791 E(ELEC)=-52.991 | ------------------------------------------------------------------------------- --------------- step= 39 at 0.07800 ps -------------------------------- | E(kin)+E(total)=-16.565 E(kin)=17.310 temperature=305.649 | | Etotal =-33.876 grad(E)=23.043 E(BOND)=5.918 E(ANGL)=9.962 | | E(DIHE)=1.800 E(IMPR)=3.492 E(VDW )=-1.708 E(ELEC)=-53.340 | ------------------------------------------------------------------------------- --------------- step= 40 at 0.08000 ps -------------------------------- | E(kin)+E(total)=-16.613 E(kin)=16.831 temperature=297.185 | | Etotal =-33.444 grad(E)=24.252 E(BOND)=5.887 E(ANGL)=10.189 | | E(DIHE)=2.112 E(IMPR)=3.656 E(VDW )=-1.618 E(ELEC)=-53.669 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-16.492 E(kin)=17.660 temperature=311.829 | | Etotal =-34.152 grad(E)=23.497 E(BOND)=6.257 E(ANGL)=9.760 | | E(DIHE)=1.533 E(IMPR)=3.108 E(VDW )=-1.745 E(ELEC)=-53.065 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.134 E(kin)=0.553 temperature=9.769 | | Etotal =0.511 grad(E)=0.448 E(BOND)=0.661 E(ANGL)=0.351 | | E(DIHE)=0.397 E(IMPR)=0.470 E(VDW )=0.075 E(ELEC)=0.395 | ------------------------------------------------------------------------------- --------------- averages for last 40 steps ----------------------------- | E(kin)+E(total)=-16.652 E(kin)=16.087 temperature=284.054 | | Etotal =-32.739 grad(E)=22.672 E(BOND)=5.805 E(ANGL)=10.195 | | E(DIHE)=2.364 E(IMPR)=4.061 E(VDW )=-0.086 E(ELEC)=-55.079 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 40 steps ----------------------- | E(kin)+E(total)=0.635 E(kin)=2.859 temperature=50.489 | | Etotal =2.688 grad(E)=3.345 E(BOND)=1.722 E(ANGL)=1.748 | | E(DIHE)=1.242 E(IMPR)=1.592 E(VDW )=1.132 E(ELEC)=2.213 | ------------------------------------------------------------------------------- --------------- step= 41 at 0.08200 ps -------------------------------- | E(kin)+E(total)=-16.383 E(kin)=16.114 temperature=284.521 | | Etotal =-32.496 grad(E)=25.266 E(BOND)=6.596 E(ANGL)=10.097 | | E(DIHE)=2.435 E(IMPR)=3.831 E(VDW )=-1.539 E(ELEC)=-53.917 | ------------------------------------------------------------------------------- --------------- step= 42 at 0.08400 ps -------------------------------- | E(kin)+E(total)=-16.659 E(kin)=16.865 temperature=297.781 | | Etotal =-33.524 grad(E)=23.202 E(BOND)=5.625 E(ANGL)=9.620 | | E(DIHE)=2.721 E(IMPR)=4.058 E(VDW )=-1.450 E(ELEC)=-54.097 | ------------------------------------------------------------------------------- --------------- step= 43 at 0.08600 ps -------------------------------- | E(kin)+E(total)=-16.528 E(kin)=16.950 temperature=299.280 | | Etotal =-33.477 grad(E)=21.677 E(BOND)=5.817 E(ANGL)=9.175 | | E(DIHE)=2.944 E(IMPR)=4.243 E(VDW )=-1.345 E(ELEC)=-54.311 | ------------------------------------------------------------------------------- --------------- step= 44 at 0.08800 ps -------------------------------- | E(kin)+E(total)=-16.623 E(kin)=16.818 temperature=296.948 | | Etotal =-33.441 grad(E)=21.283 E(BOND)=5.874 E(ANGL)=9.212 | | E(DIHE)=3.115 E(IMPR)=4.296 E(VDW )=-1.218 E(ELEC)=-54.719 | ------------------------------------------------------------------------------- --------------- step= 45 at 0.09000 ps -------------------------------- | E(kin)+E(total)=-16.625 E(kin)=15.690 temperature=277.037 | | Etotal =-32.315 grad(E)=23.078 E(BOND)=6.685 E(ANGL)=9.850 | | E(DIHE)=3.257 E(IMPR)=4.254 E(VDW )=-1.054 E(ELEC)=-55.307 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-16.564 E(kin)=16.487 temperature=291.113 | | Etotal =-33.051 grad(E)=22.901 E(BOND)=6.120 E(ANGL)=9.591 | | E(DIHE)=2.894 E(IMPR)=4.136 E(VDW )=-1.321 E(ELEC)=-54.470 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.101 E(kin)=0.498 temperature=8.795 | | Etotal =0.530 grad(E)=1.402 E(BOND)=0.434 E(ANGL)=0.358 | | E(DIHE)=0.291 E(IMPR)=0.173 E(VDW )=0.171 E(ELEC)=0.496 | ------------------------------------------------------------------------------- --------------- averages for last 45 steps ----------------------------- | E(kin)+E(total)=-16.642 E(kin)=16.132 temperature=284.838 | | Etotal =-32.774 grad(E)=22.698 E(BOND)=5.840 E(ANGL)=10.128 | | E(DIHE)=2.423 E(IMPR)=4.069 E(VDW )=-0.223 E(ELEC)=-55.011 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 45 steps ----------------------- | E(kin)+E(total)=0.601 E(kin)=2.704 temperature=47.744 | | Etotal =2.542 grad(E)=3.189 E(BOND)=1.633 E(ANGL)=1.664 | | E(DIHE)=1.187 E(IMPR)=1.502 E(VDW )=1.137 E(ELEC)=2.101 | ------------------------------------------------------------------------------- --------------- step= 46 at 0.09200 ps -------------------------------- | E(kin)+E(total)=-16.287 E(kin)=13.983 temperature=246.905 | | Etotal =-30.271 grad(E)=25.867 E(BOND)=8.204 E(ANGL)=10.585 | | E(DIHE)=3.377 E(IMPR)=4.275 E(VDW )=-0.862 E(ELEC)=-55.849 | ------------------------------------------------------------------------------- --------------- step= 47 at 0.09400 ps -------------------------------- | E(kin)+E(total)=-16.450 E(kin)=14.545 temperature=256.824 | | Etotal =-30.995 grad(E)=25.941 E(BOND)=7.145 E(ANGL)=10.779 | | E(DIHE)=3.478 E(IMPR)=4.508 E(VDW )=-0.673 E(ELEC)=-56.231 | ------------------------------------------------------------------------------- --------------- step= 48 at 0.09600 ps -------------------------------- | E(kin)+E(total)=-16.255 E(kin)=15.806 temperature=279.092 | | Etotal =-32.062 grad(E)=23.829 E(BOND)=6.179 E(ANGL)=10.269 | | E(DIHE)=3.574 E(IMPR)=4.980 E(VDW )=-0.522 E(ELEC)=-56.542 | ------------------------------------------------------------------------------- --------------- step= 49 at 0.09800 ps -------------------------------- | E(kin)+E(total)=-16.362 E(kin)=17.575 temperature=310.314 | | Etotal =-33.937 grad(E)=20.332 E(BOND)=4.664 E(ANGL)=9.431 | | E(DIHE)=3.690 E(IMPR)=5.586 E(VDW )=-0.409 E(ELEC)=-56.898 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.10000 ps -------------------------------- | E(kin)+E(total)=-16.454 E(kin)=17.651 temperature=311.665 | | Etotal =-34.106 grad(E)=20.681 E(BOND)=4.761 E(ANGL)=8.730 | | E(DIHE)=3.830 E(IMPR)=6.172 E(VDW )=-0.335 E(ELEC)=-57.265 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-16.362 E(kin)=15.912 temperature=280.960 | | Etotal =-32.274 grad(E)=23.330 E(BOND)=6.191 E(ANGL)=9.959 | | E(DIHE)=3.590 E(IMPR)=5.104 E(VDW )=-0.560 E(ELEC)=-56.557 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.081 E(kin)=1.509 temperature=26.647 | | Etotal =1.537 grad(E)=2.429 E(BOND)=1.367 E(ANGL)=0.768 | | E(DIHE)=0.159 E(IMPR)=0.697 E(VDW )=0.189 E(ELEC)=0.495 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16.614 E(kin)=16.110 temperature=284.451 | | Etotal =-32.724 grad(E)=22.761 E(BOND)=5.875 E(ANGL)=10.111 | | E(DIHE)=2.540 E(IMPR)=4.173 E(VDW )=-0.257 E(ELEC)=-55.166 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=0.576 E(kin)=2.610 temperature=46.085 | | Etotal =2.465 grad(E)=3.127 E(BOND)=1.612 E(ANGL)=1.598 | | E(DIHE)=1.180 E(IMPR)=1.475 E(VDW )=1.085 E(ELEC)=2.053 | ------------------------------------------------------------------------------- --------------- step= 51 at 0.10200 ps -------------------------------- | E(kin)+E(total)=-16.114 E(kin)=15.386 temperature=271.664 | | Etotal =-31.500 grad(E)=25.285 E(BOND)=7.323 E(ANGL)=8.429 | | E(DIHE)=3.960 E(IMPR)=6.595 E(VDW )=-0.307 E(ELEC)=-57.500 | ------------------------------------------------------------------------------- --------------- step= 52 at 0.10400 ps -------------------------------- | E(kin)+E(total)=-16.302 E(kin)=14.219 temperature=251.065 | | Etotal =-30.521 grad(E)=27.054 E(BOND)=7.613 E(ANGL)=8.903 | | E(DIHE)=4.022 E(IMPR)=6.782 E(VDW )=-0.299 E(ELEC)=-57.543 | ------------------------------------------------------------------------------- --------------- step= 53 at 0.10600 ps -------------------------------- | E(kin)+E(total)=-16.088 E(kin)=13.362 temperature=235.924 | | Etotal =-29.449 grad(E)=25.447 E(BOND)=7.242 E(ANGL)=10.273 | | E(DIHE)=3.998 E(IMPR)=6.843 E(VDW )=-0.272 E(ELEC)=-57.533 | ------------------------------------------------------------------------------- --------------- step= 54 at 0.10800 ps -------------------------------- | E(kin)+E(total)=-16.103 E(kin)=13.495 temperature=238.272 | | Etotal =-29.597 grad(E)=21.808 E(BOND)=5.070 E(ANGL)=12.341 | | E(DIHE)=3.915 E(IMPR)=6.990 E(VDW )=-0.188 E(ELEC)=-57.726 | ------------------------------------------------------------------------------- --------------- step= 55 at 0.11000 ps -------------------------------- | E(kin)+E(total)=-16.120 E(kin)=12.871 temperature=227.269 | | Etotal =-28.992 grad(E)=21.324 E(BOND)=3.419 E(ANGL)=14.699 | | E(DIHE)=3.816 E(IMPR)=7.258 E(VDW )=0.003 E(ELEC)=-58.186 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-16.146 E(kin)=13.866 temperature=244.839 | | Etotal =-30.012 grad(E)=24.184 E(BOND)=6.133 E(ANGL)=10.929 | | E(DIHE)=3.942 E(IMPR)=6.894 E(VDW )=-0.213 E(ELEC)=-57.697 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.079 E(kin)=0.874 temperature=15.425 | | Etotal =0.895 grad(E)=2.230 E(BOND)=1.633 E(ANGL)=2.323 | | E(DIHE)=0.073 E(IMPR)=0.222 E(VDW )=0.116 E(ELEC)=0.257 | ------------------------------------------------------------------------------- --------------- averages for last 55 steps ----------------------------- | E(kin)+E(total)=-16.571 E(kin)=15.906 temperature=280.849 | | Etotal =-32.477 grad(E)=22.890 E(BOND)=5.899 E(ANGL)=10.185 | | E(DIHE)=2.667 E(IMPR)=4.420 E(VDW )=-0.253 E(ELEC)=-55.396 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 55 steps ----------------------- | E(kin)+E(total)=0.566 E(kin)=2.584 temperature=45.630 | | Etotal =2.491 grad(E)=3.084 E(BOND)=1.616 E(ANGL)=1.693 | | E(DIHE)=1.195 E(IMPR)=1.611 E(VDW )=1.035 E(ELEC)=2.090 | ------------------------------------------------------------------------------- --------------- step= 56 at 0.11200 ps -------------------------------- | E(kin)+E(total)=-15.567 E(kin)=10.309 temperature=182.029 | | Etotal =-25.876 grad(E)=25.246 E(BOND)=4.923 E(ANGL)=16.482 | | E(DIHE)=3.736 E(IMPR)=7.369 E(VDW )=0.389 E(ELEC)=-58.775 | ------------------------------------------------------------------------------- --------------- step= 57 at 0.11400 ps -------------------------------- | E(kin)+E(total)=-15.571 E(kin)=9.595 temperature=169.425 | | Etotal =-25.166 grad(E)=26.968 E(BOND)=5.679 E(ANGL)=16.770 | | E(DIHE)=3.694 E(IMPR)=6.983 E(VDW )=1.097 E(ELEC)=-59.390 | ------------------------------------------------------------------------------- --------------- step= 58 at 0.11600 ps -------------------------------- | E(kin)+E(total)=-15.137 E(kin)=10.204 temperature=180.174 | | Etotal =-25.341 grad(E)=26.885 E(BOND)=7.452 E(ANGL)=15.339 | | E(DIHE)=3.697 E(IMPR)=6.053 E(VDW )=2.067 E(ELEC)=-59.949 | ------------------------------------------------------------------------------- --------------- step= 59 at 0.11800 ps -------------------------------- | E(kin)+E(total)=-14.980 E(kin)=12.787 temperature=225.778 | | Etotal =-27.767 grad(E)=24.039 E(BOND)=7.975 E(ANGL)=13.180 | | E(DIHE)=3.754 E(IMPR)=4.830 E(VDW )=2.810 E(ELEC)=-60.316 | ------------------------------------------------------------------------------- --------------- step= 60 at 0.12000 ps -------------------------------- | E(kin)+E(total)=-14.898 E(kin)=15.135 temperature=267.238 | | Etotal =-30.033 grad(E)=21.914 E(BOND)=8.440 E(ANGL)=11.653 | | E(DIHE)=3.868 E(IMPR)=3.625 E(VDW )=2.786 E(ELEC)=-60.406 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-15.231 E(kin)=11.606 temperature=204.929 | | Etotal =-26.837 grad(E)=25.010 E(BOND)=6.894 E(ANGL)=14.685 | | E(DIHE)=3.750 E(IMPR)=5.772 E(VDW )=1.830 E(ELEC)=-59.767 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.287 E(kin)=2.075 temperature=36.647 | | Etotal =1.846 grad(E)=1.894 E(BOND)=1.359 E(ANGL)=1.973 | | E(DIHE)=0.064 E(IMPR)=1.385 E(VDW )=0.953 E(ELEC)=0.611 | ------------------------------------------------------------------------------- --------------- averages for last 60 steps ----------------------------- | E(kin)+E(total)=-16.460 E(kin)=15.548 temperature=274.523 | | Etotal =-32.007 grad(E)=23.067 E(BOND)=5.982 E(ANGL)=10.560 | | E(DIHE)=2.758 E(IMPR)=4.533 E(VDW )=-0.079 E(ELEC)=-55.760 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 60 steps ----------------------- | E(kin)+E(total)=0.662 E(kin)=2.809 temperature=49.606 | | Etotal =2.898 grad(E)=3.059 E(BOND)=1.619 E(ANGL)=2.121 | | E(DIHE)=1.183 E(IMPR)=1.636 E(VDW )=1.179 E(ELEC)=2.344 | ------------------------------------------------------------------------------- --------------- step= 61 at 0.12200 ps -------------------------------- | E(kin)+E(total)=-14.353 E(kin)=15.588 temperature=275.242 | | Etotal =-29.942 grad(E)=24.355 E(BOND)=10.170 E(ANGL)=11.093 | | E(DIHE)=4.023 E(IMPR)=2.710 E(VDW )=2.246 E(ELEC)=-60.183 | ------------------------------------------------------------------------------- --------------- step= 62 at 0.12400 ps -------------------------------- | E(kin)+E(total)=-14.591 E(kin)=17.289 temperature=305.269 | | Etotal =-31.880 grad(E)=25.309 E(BOND)=8.608 E(ANGL)=10.847 | | E(DIHE)=4.185 E(IMPR)=2.286 E(VDW )=1.723 E(ELEC)=-59.529 | ------------------------------------------------------------------------------- --------------- step= 63 at 0.12600 ps -------------------------------- | E(kin)+E(total)=-14.432 E(kin)=18.444 temperature=325.656 | | Etotal =-32.876 grad(E)=23.873 E(BOND)=6.925 E(ANGL)=10.602 | | E(DIHE)=4.320 E(IMPR)=2.419 E(VDW )=1.365 E(ELEC)=-58.508 | ------------------------------------------------------------------------------- --------------- step= 64 at 0.12800 ps -------------------------------- | E(kin)+E(total)=-14.707 E(kin)=19.318 temperature=341.094 | | Etotal =-34.024 grad(E)=20.128 E(BOND)=4.030 E(ANGL)=10.971 | | E(DIHE)=4.402 E(IMPR)=2.987 E(VDW )=1.083 E(ELEC)=-57.496 | ------------------------------------------------------------------------------- --------------- step= 65 at 0.13000 ps -------------------------------- | E(kin)+E(total)=-14.865 E(kin)=17.484 temperature=308.713 | | Etotal =-32.349 grad(E)=21.322 E(BOND)=3.141 E(ANGL)=12.352 | | E(DIHE)=4.426 E(IMPR)=3.664 E(VDW )=0.726 E(ELEC)=-56.658 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-14.590 E(kin)=17.625 temperature=311.195 | | Etotal =-32.214 grad(E)=22.997 E(BOND)=6.575 E(ANGL)=11.173 | | E(DIHE)=4.271 E(IMPR)=2.813 E(VDW )=1.429 E(ELEC)=-58.475 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.184 E(kin)=1.250 temperature=22.077 | | Etotal =1.342 grad(E)=1.949 E(BOND)=2.663 E(ANGL)=0.611 | | E(DIHE)=0.150 E(IMPR)=0.489 E(VDW )=0.524 E(ELEC)=1.287 | ------------------------------------------------------------------------------- --------------- averages for last 65 steps ----------------------------- | E(kin)+E(total)=-16.316 E(kin)=15.707 temperature=277.344 | | Etotal =-32.023 grad(E)=23.062 E(BOND)=6.027 E(ANGL)=10.607 | | E(DIHE)=2.874 E(IMPR)=4.400 E(VDW )=0.037 E(ELEC)=-55.969 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 65 steps ----------------------- | E(kin)+E(total)=0.810 E(kin)=2.777 temperature=49.036 | | Etotal =2.810 grad(E)=2.989 E(BOND)=1.729 E(ANGL)=2.051 | | E(DIHE)=1.207 E(IMPR)=1.643 E(VDW )=1.210 E(ELEC)=2.392 | ------------------------------------------------------------------------------- --------------- step= 66 at 0.13200 ps -------------------------------- | E(kin)+E(total)=-14.314 E(kin)=13.101 temperature=231.315 | | Etotal =-27.414 grad(E)=26.626 E(BOND)=5.847 E(ANGL)=13.732 | | E(DIHE)=4.421 E(IMPR)=4.099 E(VDW )=0.277 E(ELEC)=-55.791 | ------------------------------------------------------------------------------- --------------- step= 67 at 0.13400 ps -------------------------------- | E(kin)+E(total)=-14.548 E(kin)=12.061 temperature=212.953 | | Etotal =-26.608 grad(E)=27.354 E(BOND)=5.834 E(ANGL)=13.805 | | E(DIHE)=4.431 E(IMPR)=4.265 E(VDW )=-0.165 E(ELEC)=-54.777 | ------------------------------------------------------------------------------- --------------- step= 68 at 0.13600 ps -------------------------------- | E(kin)+E(total)=-14.252 E(kin)=12.982 temperature=229.228 | | Etotal =-27.234 grad(E)=26.037 E(BOND)=5.555 E(ANGL)=12.690 | | E(DIHE)=4.472 E(IMPR)=4.461 E(VDW )=-0.511 E(ELEC)=-53.901 | ------------------------------------------------------------------------------- --------------- step= 69 at 0.13800 ps -------------------------------- | E(kin)+E(total)=-14.314 E(kin)=15.712 temperature=277.428 | | Etotal =-30.026 grad(E)=22.464 E(BOND)=3.744 E(ANGL)=11.196 | | E(DIHE)=4.523 E(IMPR)=4.840 E(VDW )=-0.726 E(ELEC)=-53.602 | ------------------------------------------------------------------------------- --------------- step= 70 at 0.14000 ps -------------------------------- | E(kin)+E(total)=-14.452 E(kin)=16.768 temperature=296.066 | | Etotal =-31.220 grad(E)=19.815 E(BOND)=3.706 E(ANGL)=10.064 | | E(DIHE)=4.545 E(IMPR)=5.206 E(VDW )=-0.813 E(ELEC)=-53.927 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-14.376 E(kin)=14.125 temperature=249.398 | | Etotal =-28.501 grad(E)=24.459 E(BOND)=4.937 E(ANGL)=12.297 | | E(DIHE)=4.478 E(IMPR)=4.574 E(VDW )=-0.388 E(ELEC)=-54.400 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.108 E(kin)=1.796 temperature=31.704 | | Etotal =1.794 grad(E)=2.867 E(BOND)=0.995 E(ANGL)=1.462 | | E(DIHE)=0.049 E(IMPR)=0.401 E(VDW )=0.401 E(ELEC)=0.798 | ------------------------------------------------------------------------------- --------------- averages for last 70 steps ----------------------------- | E(kin)+E(total)=-16.177 E(kin)=15.594 temperature=275.348 | | Etotal =-31.771 grad(E)=23.161 E(BOND)=5.949 E(ANGL)=10.728 | | E(DIHE)=2.989 E(IMPR)=4.413 E(VDW )=0.006 E(ELEC)=-55.857 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 70 steps ----------------------- | E(kin)+E(total)=0.927 E(kin)=2.749 temperature=48.542 | | Etotal =2.896 grad(E)=3.002 E(BOND)=1.711 E(ANGL)=2.061 | | E(DIHE)=1.234 E(IMPR)=1.588 E(VDW )=1.176 E(ELEC)=2.350 | ------------------------------------------------------------------------------- --------------- step= 71 at 0.14200 ps -------------------------------- | E(kin)+E(total)=-13.845 E(kin)=13.788 temperature=243.451 | | Etotal =-27.632 grad(E)=24.516 E(BOND)=8.139 E(ANGL)=9.771 | | E(DIHE)=4.501 E(IMPR)=5.254 E(VDW )=-0.762 E(ELEC)=-54.535 | ------------------------------------------------------------------------------- --------------- step= 72 at 0.14400 ps -------------------------------- | E(kin)+E(total)=-13.966 E(kin)=12.001 temperature=211.905 | | Etotal =-25.968 grad(E)=28.746 E(BOND)=10.245 E(ANGL)=10.213 | | E(DIHE)=4.385 E(IMPR)=4.820 E(VDW )=-0.543 E(ELEC)=-55.087 | ------------------------------------------------------------------------------- --------------- step= 73 at 0.14600 ps -------------------------------- | E(kin)+E(total)=-13.570 E(kin)=11.830 temperature=208.880 | | Etotal =-25.400 grad(E)=29.144 E(BOND)=11.068 E(ANGL)=11.009 | | E(DIHE)=4.226 E(IMPR)=3.968 E(VDW )=-0.269 E(ELEC)=-55.402 | ------------------------------------------------------------------------------- --------------- step= 74 at 0.14800 ps -------------------------------- | E(kin)+E(total)=-13.665 E(kin)=14.663 temperature=258.912 | | Etotal =-28.329 grad(E)=23.222 E(BOND)=8.153 E(ANGL)=12.174 | | E(DIHE)=4.064 E(IMPR)=2.953 E(VDW )=-0.294 E(ELEC)=-55.378 | ------------------------------------------------------------------------------- --------------- step= 75 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13.735 E(kin)=16.704 temperature=294.939 | | Etotal =-30.439 grad(E)=19.971 E(BOND)=5.548 E(ANGL)=13.777 | | E(DIHE)=3.925 E(IMPR)=2.086 E(VDW )=-0.764 E(ELEC)=-55.012 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-13.756 E(kin)=13.797 temperature=243.618 | | Etotal =-27.554 grad(E)=25.120 E(BOND)=8.631 E(ANGL)=11.389 | | E(DIHE)=4.220 E(IMPR)=3.816 E(VDW )=-0.526 E(ELEC)=-55.083 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.138 E(kin)=1.805 temperature=31.875 | | Etotal =1.794 grad(E)=3.459 E(BOND)=1.924 E(ANGL)=1.447 | | E(DIHE)=0.209 E(IMPR)=1.169 E(VDW )=0.216 E(ELEC)=0.314 | ------------------------------------------------------------------------------- --------------- averages for last 75 steps ----------------------------- | E(kin)+E(total)=-16.016 E(kin)=15.474 temperature=273.232 | | Etotal =-31.490 grad(E)=23.292 E(BOND)=6.128 E(ANGL)=10.772 | | E(DIHE)=3.071 E(IMPR)=4.373 E(VDW )=-0.029 E(ELEC)=-55.805 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 75 steps ----------------------- | E(kin)+E(total)=1.081 E(kin)=2.734 temperature=48.266 | | Etotal =3.024 grad(E)=3.073 E(BOND)=1.851 E(ANGL)=2.033 | | E(DIHE)=1.232 E(IMPR)=1.570 E(VDW )=1.146 E(ELEC)=2.280 | ------------------------------------------------------------------------------- --------------- step= 76 at 0.15200 ps -------------------------------- | E(kin)+E(total)=-13.190 E(kin)=15.506 temperature=273.787 | | Etotal =-28.696 grad(E)=25.204 E(BOND)=6.564 E(ANGL)=15.052 | | E(DIHE)=3.838 E(IMPR)=1.556 E(VDW )=-1.354 E(ELEC)=-54.353 | ------------------------------------------------------------------------------- --------------- step= 77 at 0.15400 ps -------------------------------- | E(kin)+E(total)=-13.444 E(kin)=15.176 temperature=267.955 | | Etotal =-28.620 grad(E)=27.533 E(BOND)=6.418 E(ANGL)=14.920 | | E(DIHE)=3.821 E(IMPR)=1.377 E(VDW )=-1.839 E(ELEC)=-53.318 | ------------------------------------------------------------------------------- --------------- step= 78 at 0.15600 ps -------------------------------- | E(kin)+E(total)=-13.038 E(kin)=14.858 temperature=262.348 | | Etotal =-27.896 grad(E)=27.657 E(BOND)=7.714 E(ANGL)=13.151 | | E(DIHE)=3.871 E(IMPR)=1.510 E(VDW )=-2.180 E(ELEC)=-51.962 | ------------------------------------------------------------------------------- --------------- step= 79 at 0.15800 ps -------------------------------- | E(kin)+E(total)=-13.232 E(kin)=17.065 temperature=301.314 | | Etotal =-30.296 grad(E)=24.708 E(BOND)=6.480 E(ANGL)=10.382 | | E(DIHE)=3.949 E(IMPR)=1.974 E(VDW )=-2.336 E(ELEC)=-50.746 | ------------------------------------------------------------------------------- --------------- step= 80 at 0.16000 ps -------------------------------- | E(kin)+E(total)=-13.467 E(kin)=18.845 temperature=332.746 | | Etotal =-32.312 grad(E)=22.649 E(BOND)=5.500 E(ANGL)=7.818 | | E(DIHE)=4.006 E(IMPR)=2.760 E(VDW )=-2.322 E(ELEC)=-50.074 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-13.274 E(kin)=16.290 temperature=287.630 | | Etotal =-29.564 grad(E)=25.550 E(BOND)=6.535 E(ANGL)=12.265 | | E(DIHE)=3.897 E(IMPR)=1.835 E(VDW )=-2.006 E(ELEC)=-52.090 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.162 E(kin)=1.486 temperature=26.232 | | Etotal =1.582 grad(E)=1.877 E(BOND)=0.704 E(ANGL)=2.790 | | E(DIHE)=0.070 E(IMPR)=0.503 E(VDW )=0.372 E(ELEC)=1.582 | ------------------------------------------------------------------------------- --------------- averages for last 80 steps ----------------------------- | E(kin)+E(total)=-15.844 E(kin)=15.525 temperature=274.132 | | Etotal =-31.370 grad(E)=23.433 E(BOND)=6.154 E(ANGL)=10.865 | | E(DIHE)=3.122 E(IMPR)=4.214 E(VDW )=-0.153 E(ELEC)=-55.573 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 80 steps ----------------------- | E(kin)+E(total)=1.240 E(kin)=2.680 temperature=47.320 | | Etotal =2.992 grad(E)=3.062 E(BOND)=1.803 E(ANGL)=2.119 | | E(DIHE)=1.210 E(IMPR)=1.645 E(VDW )=1.212 E(ELEC)=2.416 | ------------------------------------------------------------------------------- --------------- step= 81 at 0.16200 ps -------------------------------- | E(kin)+E(total)=-13.085 E(kin)=17.137 temperature=302.595 | | Etotal =-30.222 grad(E)=24.385 E(BOND)=7.432 E(ANGL)=6.676 | | E(DIHE)=4.015 E(IMPR)=3.647 E(VDW )=-2.159 E(ELEC)=-49.832 | ------------------------------------------------------------------------------- --------------- step= 82 at 0.16400 ps -------------------------------- | E(kin)+E(total)=-13.349 E(kin)=15.315 temperature=270.424 | | Etotal =-28.665 grad(E)=25.918 E(BOND)=7.428 E(ANGL)=7.262 | | E(DIHE)=3.975 E(IMPR)=4.250 E(VDW )=-1.861 E(ELEC)=-49.719 | ------------------------------------------------------------------------------- --------------- step= 83 at 0.16600 ps -------------------------------- | E(kin)+E(total)=-12.918 E(kin)=13.381 temperature=236.275 | | Etotal =-26.300 grad(E)=27.980 E(BOND)=8.073 E(ANGL)=8.766 | | E(DIHE)=3.901 E(IMPR)=4.332 E(VDW )=-1.503 E(ELEC)=-49.869 | ------------------------------------------------------------------------------- --------------- step= 84 at 0.16800 ps -------------------------------- | E(kin)+E(total)=-13.043 E(kin)=14.763 temperature=260.664 | | Etotal =-27.806 grad(E)=26.055 E(BOND)=6.149 E(ANGL)=10.154 | | E(DIHE)=3.809 E(IMPR)=4.003 E(VDW )=-1.229 E(ELEC)=-50.692 | ------------------------------------------------------------------------------- --------------- step= 85 at 0.17000 ps -------------------------------- | E(kin)+E(total)=-13.129 E(kin)=17.310 temperature=305.649 | | Etotal =-30.439 grad(E)=22.938 E(BOND)=4.608 E(ANGL)=10.982 | | E(DIHE)=3.718 E(IMPR)=3.513 E(VDW )=-1.121 E(ELEC)=-52.139 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-13.105 E(kin)=15.581 temperature=275.121 | | Etotal =-28.686 grad(E)=25.455 E(BOND)=6.738 E(ANGL)=8.768 | | E(DIHE)=3.884 E(IMPR)=3.949 E(VDW )=-1.575 E(ELEC)=-50.450 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.141 E(kin)=1.483 temperature=26.180 | | Etotal =1.543 grad(E)=1.699 E(BOND)=1.235 E(ANGL)=1.641 | | E(DIHE)=0.109 E(IMPR)=0.323 E(VDW )=0.388 E(ELEC)=0.913 | ------------------------------------------------------------------------------- --------------- averages for last 85 steps ----------------------------- | E(kin)+E(total)=-15.683 E(kin)=15.529 temperature=274.190 | | Etotal =-31.212 grad(E)=23.552 E(BOND)=6.188 E(ANGL)=10.742 | | E(DIHE)=3.167 E(IMPR)=4.199 E(VDW )=-0.236 E(ELEC)=-55.272 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 85 steps ----------------------- | E(kin)+E(total)=1.365 E(kin)=2.625 temperature=46.345 | | Etotal =2.994 grad(E)=3.036 E(BOND)=1.780 E(ANGL)=2.152 | | E(DIHE)=1.188 E(IMPR)=1.599 E(VDW )=1.226 E(ELEC)=2.645 | ------------------------------------------------------------------------------- --------------- step= 86 at 0.17200 ps -------------------------------- | E(kin)+E(total)=-12.844 E(kin)=18.421 temperature=325.258 | | Etotal =-31.265 grad(E)=22.577 E(BOND)=5.406 E(ANGL)=11.468 | | E(DIHE)=3.648 E(IMPR)=2.985 E(VDW )=-1.100 E(ELEC)=-53.671 | ------------------------------------------------------------------------------- --------------- step= 87 at 0.17400 ps -------------------------------- | E(kin)+E(total)=-13.245 E(kin)=19.199 temperature=339.004 | | Etotal =-32.444 grad(E)=23.276 E(BOND)=5.543 E(ANGL)=11.851 | | E(DIHE)=3.608 E(IMPR)=2.466 E(VDW )=-1.005 E(ELEC)=-54.908 | ------------------------------------------------------------------------------- --------------- step= 88 at 0.17600 ps -------------------------------- | E(kin)+E(total)=-12.931 E(kin)=17.497 temperature=308.942 | | Etotal =-30.428 grad(E)=26.008 E(BOND)=8.385 E(ANGL)=12.122 | | E(DIHE)=3.599 E(IMPR)=2.074 E(VDW )=-0.682 E(ELEC)=-55.925 | ------------------------------------------------------------------------------- --------------- step= 89 at 0.17800 ps -------------------------------- | E(kin)+E(total)=-13.107 E(kin)=16.735 temperature=295.481 | | Etotal =-29.842 grad(E)=26.259 E(BOND)=9.032 E(ANGL)=12.444 | | E(DIHE)=3.619 E(IMPR)=1.963 E(VDW )=0.007 E(ELEC)=-56.907 | ------------------------------------------------------------------------------- --------------- step= 90 at 0.18000 ps -------------------------------- | E(kin)+E(total)=-13.226 E(kin)=16.519 temperature=291.671 | | Etotal =-29.744 grad(E)=25.166 E(BOND)=8.178 E(ANGL)=12.944 | | E(DIHE)=3.669 E(IMPR)=2.255 E(VDW )=0.980 E(ELEC)=-57.770 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-13.070 E(kin)=17.674 temperature=312.071 | | Etotal =-30.745 grad(E)=24.657 E(BOND)=7.309 E(ANGL)=12.166 | | E(DIHE)=3.628 E(IMPR)=2.349 E(VDW )=-0.360 E(ELEC)=-55.836 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.159 E(kin)=1.013 temperature=17.891 | | Etotal =1.008 grad(E)=1.476 E(BOND)=1.525 E(ANGL)=0.504 | | E(DIHE)=0.026 E(IMPR)=0.361 E(VDW )=0.774 E(ELEC)=1.445 | ------------------------------------------------------------------------------- --------------- averages for last 90 steps ----------------------------- | E(kin)+E(total)=-15.538 E(kin)=15.648 temperature=276.295 | | Etotal =-31.186 grad(E)=23.613 E(BOND)=6.250 E(ANGL)=10.821 | | E(DIHE)=3.193 E(IMPR)=4.096 E(VDW )=-0.243 E(ELEC)=-55.303 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 90 steps ----------------------- | E(kin)+E(total)=1.456 E(kin)=2.609 temperature=46.061 | | Etotal =2.921 grad(E)=2.982 E(BOND)=1.786 E(ANGL)=2.120 | | E(DIHE)=1.159 E(IMPR)=1.613 E(VDW )=1.205 E(ELEC)=2.596 | ------------------------------------------------------------------------------- --------------- step= 91 at 0.18200 ps -------------------------------- | E(kin)+E(total)=-12.945 E(kin)=15.844 temperature=279.752 | | Etotal =-28.789 grad(E)=24.265 E(BOND)=7.793 E(ANGL)=13.365 | | E(DIHE)=3.747 E(IMPR)=2.955 E(VDW )=1.600 E(ELEC)=-58.249 | ------------------------------------------------------------------------------- --------------- step= 92 at 0.18400 ps -------------------------------- | E(kin)+E(total)=-13.314 E(kin)=16.214 temperature=286.297 | | Etotal =-29.528 grad(E)=23.852 E(BOND)=6.161 E(ANGL)=13.479 | | E(DIHE)=3.840 E(IMPR)=3.837 E(VDW )=1.288 E(ELEC)=-58.133 | ------------------------------------------------------------------------------- --------------- step= 93 at 0.18600 ps -------------------------------- | E(kin)+E(total)=-12.963 E(kin)=14.762 temperature=260.649 | | Etotal =-27.724 grad(E)=26.985 E(BOND)=7.386 E(ANGL)=13.562 | | E(DIHE)=3.918 E(IMPR)=4.535 E(VDW )=0.432 E(ELEC)=-57.558 | ------------------------------------------------------------------------------- --------------- step= 94 at 0.18800 ps -------------------------------- | E(kin)+E(total)=-12.888 E(kin)=14.198 temperature=250.689 | | Etotal =-27.086 grad(E)=27.748 E(BOND)=7.836 E(ANGL)=13.636 | | E(DIHE)=3.937 E(IMPR)=4.834 E(VDW )=-0.303 E(ELEC)=-57.026 | ------------------------------------------------------------------------------- --------------- step= 95 at 0.19000 ps -------------------------------- | E(kin)+E(total)=-12.911 E(kin)=15.364 temperature=271.283 | | Etotal =-28.275 grad(E)=26.150 E(BOND)=7.175 E(ANGL)=13.453 | | E(DIHE)=3.865 E(IMPR)=4.853 E(VDW )=-0.767 E(ELEC)=-56.854 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-13.004 E(kin)=15.276 temperature=269.734 | | Etotal =-28.280 grad(E)=25.800 E(BOND)=7.270 E(ANGL)=13.499 | | E(DIHE)=3.861 E(IMPR)=4.203 E(VDW )=0.450 E(ELEC)=-57.564 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.157 E(kin)=0.726 temperature=12.824 | | Etotal =0.843 grad(E)=1.515 E(BOND)=0.607 E(ANGL)=0.093 | | E(DIHE)=0.067 E(IMPR)=0.724 E(VDW )=0.903 E(ELEC)=0.563 | ------------------------------------------------------------------------------- --------------- averages for last 95 steps ----------------------------- | E(kin)+E(total)=-15.405 E(kin)=15.628 temperature=275.949 | | Etotal =-31.033 grad(E)=23.728 E(BOND)=6.304 E(ANGL)=10.962 | | E(DIHE)=3.228 E(IMPR)=4.102 E(VDW )=-0.207 E(ELEC)=-55.422 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 95 steps ----------------------- | E(kin)+E(total)=1.526 E(kin)=2.546 temperature=44.952 | | Etotal =2.923 grad(E)=2.964 E(BOND)=1.758 E(ANGL)=2.148 | | E(DIHE)=1.138 E(IMPR)=1.579 E(VDW )=1.201 E(ELEC)=2.580 | ------------------------------------------------------------------------------- --------------- step= 96 at 0.19200 ps -------------------------------- | E(kin)+E(total)=-12.685 E(kin)=17.024 temperature=300.586 | | Etotal =-29.709 grad(E)=24.244 E(BOND)=6.488 E(ANGL)=13.068 | | E(DIHE)=3.704 E(IMPR)=4.882 E(VDW )=-0.980 E(ELEC)=-56.872 | ------------------------------------------------------------------------------- --------------- step= 97 at 0.19400 ps -------------------------------- | E(kin)+E(total)=-13.042 E(kin)=19.061 temperature=336.560 | | Etotal =-32.103 grad(E)=21.575 E(BOND)=4.787 E(ANGL)=12.373 | | E(DIHE)=3.488 E(IMPR)=5.047 E(VDW )=-0.928 E(ELEC)=-56.871 | ------------------------------------------------------------------------------- --------------- step= 98 at 0.19600 ps -------------------------------- | E(kin)+E(total)=-12.810 E(kin)=18.303 temperature=323.170 | | Etotal =-31.113 grad(E)=23.924 E(BOND)=6.503 E(ANGL)=11.573 | | E(DIHE)=3.230 E(IMPR)=5.153 E(VDW )=-0.607 E(ELEC)=-56.965 | ------------------------------------------------------------------------------- --------------- step= 99 at 0.19800 ps -------------------------------- | E(kin)+E(total)=-12.806 E(kin)=17.340 temperature=306.178 | | Etotal =-30.146 grad(E)=28.362 E(BOND)=8.089 E(ANGL)=11.412 | | E(DIHE)=2.926 E(IMPR)=4.854 E(VDW )=-0.078 E(ELEC)=-57.349 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12.859 E(kin)=18.077 temperature=319.180 | | Etotal =-30.936 grad(E)=29.317 E(BOND)=7.926 E(ANGL)=11.967 | | E(DIHE)=2.567 E(IMPR)=4.027 E(VDW )=0.517 E(ELEC)=-57.941 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-12.840 E(kin)=17.961 temperature=317.135 | | Etotal =-30.801 grad(E)=25.484 E(BOND)=6.759 E(ANGL)=12.079 | | E(DIHE)=3.183 E(IMPR)=4.793 E(VDW )=-0.415 E(ELEC)=-57.199 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.116 E(kin)=0.722 temperature=12.742 | | Etotal =0.829 grad(E)=2.906 E(BOND)=1.196 E(ANGL)=0.596 | | E(DIHE)=0.403 E(IMPR)=0.398 E(VDW )=0.566 E(ELEC)=0.410 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15.277 E(kin)=15.745 temperature=278.009 | | Etotal =-31.022 grad(E)=23.816 E(BOND)=6.327 E(ANGL)=11.018 | | E(DIHE)=3.226 E(IMPR)=4.136 E(VDW )=-0.217 E(ELEC)=-55.511 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1.589 E(kin)=2.538 temperature=44.815 | | Etotal =2.855 grad(E)=2.985 E(BOND)=1.738 E(ANGL)=2.112 | | E(DIHE)=1.113 E(IMPR)=1.549 E(VDW )=1.179 E(ELEC)=2.546 | ------------------------------------------------------------------------------- --------------- step= 101 at 0.20200 ps -------------------------------- | E(kin)+E(total)=-12.826 E(kin)=20.551 temperature=362.876 | | Etotal =-33.377 grad(E)=24.452 E(BOND)=6.331 E(ANGL)=12.672 | | E(DIHE)=2.156 E(IMPR)=2.917 E(VDW )=1.012 E(ELEC)=-58.465 | ------------------------------------------------------------------------------- --------------- step= 102 at 0.20400 ps -------------------------------- | E(kin)+E(total)=-13.413 E(kin)=23.733 temperature=419.051 | | Etotal =-37.146 grad(E)=18.261 E(BOND)=3.635 E(ANGL)=12.963 | | E(DIHE)=1.729 E(IMPR)=1.919 E(VDW )=1.318 E(ELEC)=-58.710 | ------------------------------------------------------------------------------- --------------- step= 103 at 0.20600 ps -------------------------------- | E(kin)+E(total)=-13.442 E(kin)=22.986 temperature=405.871 | | Etotal =-36.428 grad(E)=21.930 E(BOND)=5.186 E(ANGL)=12.956 | | E(DIHE)=1.337 E(IMPR)=1.305 E(VDW )=1.492 E(ELEC)=-58.704 | ------------------------------------------------------------------------------- --------------- step= 104 at 0.20800 ps -------------------------------- | E(kin)+E(total)=-13.518 E(kin)=20.380 temperature=359.855 | | Etotal =-33.898 grad(E)=28.286 E(BOND)=7.708 E(ANGL)=13.389 | | E(DIHE)=1.018 E(IMPR)=1.146 E(VDW )=1.546 E(ELEC)=-58.706 | ------------------------------------------------------------------------------- --------------- step= 105 at 0.21000 ps -------------------------------- | E(kin)+E(total)=-13.696 E(kin)=18.731 temperature=330.730 | | Etotal =-32.427 grad(E)=29.968 E(BOND)=8.168 E(ANGL)=14.586 | | E(DIHE)=0.807 E(IMPR)=1.366 E(VDW )=1.411 E(ELEC)=-58.765 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-13.379 E(kin)=21.276 temperature=375.676 | | Etotal =-34.655 grad(E)=24.579 E(BOND)=6.205 E(ANGL)=13.313 | | E(DIHE)=1.409 E(IMPR)=1.731 E(VDW )=1.356 E(ELEC)=-58.670 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.293 E(kin)=1.831 temperature=32.334 | | Etotal =1.818 grad(E)=4.236 E(BOND)=1.660 E(ANGL)=0.676 | | E(DIHE)=0.486 E(IMPR)=0.648 E(VDW )=0.188 E(ELEC)=0.105 | ------------------------------------------------------------------------------- --------------- averages for last 105 steps ----------------------------- | E(kin)+E(total)=-15.186 E(kin)=16.008 temperature=282.660 | | Etotal =-31.195 grad(E)=23.853 E(BOND)=6.321 E(ANGL)=11.127 | | E(DIHE)=3.139 E(IMPR)=4.022 E(VDW )=-0.142 E(ELEC)=-55.661 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 105 steps ----------------------- | E(kin)+E(total)=1.604 E(kin)=2.772 temperature=48.940 | | Etotal =2.919 grad(E)=3.061 E(BOND)=1.734 E(ANGL)=2.123 | | E(DIHE)=1.158 E(IMPR)=1.602 E(VDW )=1.199 E(ELEC)=2.574 | ------------------------------------------------------------------------------- --------------- step= 106 at 0.21200 ps -------------------------------- | E(kin)+E(total)=-13.662 E(kin)=18.376 temperature=324.467 | | Etotal =-32.038 grad(E)=26.805 E(BOND)=6.770 E(ANGL)=16.049 | | E(DIHE)=0.714 E(IMPR)=1.894 E(VDW )=1.117 E(ELEC)=-58.581 | ------------------------------------------------------------------------------- --------------- step= 107 at 0.21400 ps -------------------------------- | E(kin)+E(total)=-14.133 E(kin)=19.238 temperature=339.682 | | Etotal =-33.371 grad(E)=21.284 E(BOND)=3.753 E(ANGL)=16.610 | | E(DIHE)=0.702 E(IMPR)=2.695 E(VDW )=0.769 E(ELEC)=-57.901 | ------------------------------------------------------------------------------- --------------- step= 108 at 0.21600 ps -------------------------------- | E(kin)+E(total)=-14.060 E(kin)=17.562 temperature=310.097 | | Etotal =-31.622 grad(E)=21.477 E(BOND)=4.836 E(ANGL)=15.587 | | E(DIHE)=0.749 E(IMPR)=3.594 E(VDW )=0.456 E(ELEC)=-56.845 | ------------------------------------------------------------------------------- --------------- step= 109 at 0.21800 ps -------------------------------- | E(kin)+E(total)=-13.851 E(kin)=15.058 temperature=265.873 | | Etotal =-28.909 grad(E)=27.277 E(BOND)=8.285 E(ANGL)=13.335 | | E(DIHE)=0.850 E(IMPR)=4.262 E(VDW )=0.180 E(ELEC)=-55.822 | ------------------------------------------------------------------------------- --------------- step= 110 at 0.22000 ps -------------------------------- | E(kin)+E(total)=-13.862 E(kin)=15.219 temperature=268.717 | | Etotal =-29.081 grad(E)=30.404 E(BOND)=9.867 E(ANGL)=10.746 | | E(DIHE)=1.005 E(IMPR)=4.463 E(VDW )=-0.101 E(ELEC)=-55.061 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-13.914 E(kin)=17.091 temperature=301.767 | | Etotal =-31.004 grad(E)=25.449 E(BOND)=6.702 E(ANGL)=14.465 | | E(DIHE)=0.804 E(IMPR)=3.382 E(VDW )=0.484 E(ELEC)=-56.842 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.167 E(kin)=1.681 temperature=29.675 | | Etotal =1.740 grad(E)=3.546 E(BOND)=2.223 E(ANGL)=2.167 | | E(DIHE)=0.113 E(IMPR)=0.967 E(VDW )=0.428 E(ELEC)=1.293 | ------------------------------------------------------------------------------- --------------- averages for last 110 steps ----------------------------- | E(kin)+E(total)=-15.128 E(kin)=16.058 temperature=283.528 | | Etotal =-31.186 grad(E)=23.925 E(BOND)=6.338 E(ANGL)=11.279 | | E(DIHE)=3.033 E(IMPR)=3.993 E(VDW )=-0.114 E(ELEC)=-55.715 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 110 steps ----------------------- | E(kin)+E(total)=1.590 E(kin)=2.741 temperature=48.396 | | Etotal =2.876 grad(E)=3.103 E(BOND)=1.761 E(ANGL)=2.236 | | E(DIHE)=1.232 E(IMPR)=1.584 E(VDW )=1.182 E(ELEC)=2.542 | ------------------------------------------------------------------------------- --------------- step= 111 at 0.22200 ps -------------------------------- | E(kin)+E(total)=-13.779 E(kin)=18.114 temperature=319.845 | | Etotal =-31.893 grad(E)=27.162 E(BOND)=8.612 E(ANGL)=8.783 | | E(DIHE)=1.201 E(IMPR)=4.317 E(VDW )=-0.366 E(ELEC)=-54.441 | ------------------------------------------------------------------------------- --------------- step= 112 at 0.22400 ps -------------------------------- | E(kin)+E(total)=-14.305 E(kin)=21.889 temperature=386.493 | | Etotal =-36.194 grad(E)=18.333 E(BOND)=4.592 E(ANGL)=7.876 | | E(DIHE)=1.410 E(IMPR)=4.239 E(VDW )=-0.550 E(ELEC)=-53.761 | ------------------------------------------------------------------------------- --------------- step= 113 at 0.22600 ps -------------------------------- | E(kin)+E(total)=-14.334 E(kin)=20.823 temperature=367.675 | | Etotal =-35.157 grad(E)=17.768 E(BOND)=4.708 E(ANGL)=7.878 | | E(DIHE)=1.603 E(IMPR)=4.491 E(VDW )=-0.670 E(ELEC)=-53.166 | ------------------------------------------------------------------------------- --------------- step= 114 at 0.22800 ps -------------------------------- | E(kin)+E(total)=-14.092 E(kin)=16.029 temperature=283.014 | | Etotal =-30.120 grad(E)=26.997 E(BOND)=8.573 E(ANGL)=8.501 | | E(DIHE)=1.774 E(IMPR)=4.915 E(VDW )=-0.834 E(ELEC)=-53.049 | ------------------------------------------------------------------------------- --------------- step= 115 at 0.23000 ps -------------------------------- | E(kin)+E(total)=-13.991 E(kin)=12.896 temperature=227.701 | | Etotal =-26.887 grad(E)=32.346 E(BOND)=11.217 E(ANGL)=9.346 | | E(DIHE)=1.913 E(IMPR)=5.153 E(VDW )=-1.099 E(ELEC)=-53.416 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-14.100 E(kin)=17.950 temperature=316.946 | | Etotal =-32.050 grad(E)=24.521 E(BOND)=7.540 E(ANGL)=8.477 | | E(DIHE)=1.580 E(IMPR)=4.623 E(VDW )=-0.704 E(ELEC)=-53.567 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.206 E(kin)=3.257 temperature=57.506 | | Etotal =3.383 grad(E)=5.625 E(BOND)=2.548 E(ANGL)=0.560 | | E(DIHE)=0.253 E(IMPR)=0.353 E(VDW )=0.250 E(ELEC)=0.501 | ------------------------------------------------------------------------------- --------------- averages for last 115 steps ----------------------------- | E(kin)+E(total)=-15.084 E(kin)=16.140 temperature=284.981 | | Etotal =-31.224 grad(E)=23.951 E(BOND)=6.390 E(ANGL)=11.157 | | E(DIHE)=2.970 E(IMPR)=4.020 E(VDW )=-0.139 E(ELEC)=-55.622 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 115 steps ----------------------- | E(kin)+E(total)=1.569 E(kin)=2.792 temperature=49.300 | | Etotal =2.905 grad(E)=3.255 E(BOND)=1.819 E(ANGL)=2.263 | | E(DIHE)=1.242 E(IMPR)=1.556 E(VDW )=1.163 E(ELEC)=2.527 | ------------------------------------------------------------------------------- --------------- step= 116 at 0.23200 ps -------------------------------- | E(kin)+E(total)=-13.751 E(kin)=14.389 temperature=254.073 | | Etotal =-28.140 grad(E)=30.490 E(BOND)=10.222 E(ANGL)=9.899 | | E(DIHE)=2.005 E(IMPR)=4.958 E(VDW )=-1.392 E(ELEC)=-53.834 | ------------------------------------------------------------------------------- --------------- step= 117 at 0.23400 ps -------------------------------- | E(kin)+E(total)=-14.240 E(kin)=20.450 temperature=361.081 | | Etotal =-34.689 grad(E)=20.986 E(BOND)=4.671 E(ANGL)=9.763 | | E(DIHE)=2.054 E(IMPR)=4.354 E(VDW )=-1.593 E(ELEC)=-53.938 | ------------------------------------------------------------------------------- --------------- step= 118 at 0.23600 ps -------------------------------- | E(kin)+E(total)=-14.413 E(kin)=23.485 temperature=414.668 | | Etotal =-37.897 grad(E)=14.727 E(BOND)=2.258 E(ANGL)=9.553 | | E(DIHE)=2.085 E(IMPR)=3.691 E(VDW )=-1.646 E(ELEC)=-53.838 | ------------------------------------------------------------------------------- --------------- step= 119 at 0.23800 ps -------------------------------- | E(kin)+E(total)=-14.327 E(kin)=21.042 temperature=371.544 | | Etotal =-35.369 grad(E)=22.826 E(BOND)=4.252 E(ANGL)=10.332 | | E(DIHE)=2.127 E(IMPR)=3.438 E(VDW )=-1.594 E(ELEC)=-53.924 | ------------------------------------------------------------------------------- --------------- step= 120 at 0.24000 ps -------------------------------- | E(kin)+E(total)=-14.405 E(kin)=16.701 temperature=294.892 | | Etotal =-31.106 grad(E)=29.367 E(BOND)=6.649 E(ANGL)=12.224 | | E(DIHE)=2.204 E(IMPR)=3.708 E(VDW )=-1.569 E(ELEC)=-54.323 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-14.227 E(kin)=19.213 temperature=339.252 | | Etotal =-33.441 grad(E)=23.679 E(BOND)=5.611 E(ANGL)=10.354 | | E(DIHE)=2.095 E(IMPR)=4.030 E(VDW )=-1.559 E(ELEC)=-53.971 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.246 E(kin)=3.247 temperature=57.324 | | Etotal =3.426 grad(E)=5.777 E(BOND)=2.695 E(ANGL)=0.969 | | E(DIHE)=0.067 E(IMPR)=0.554 E(VDW )=0.087 E(ELEC)=0.181 | ------------------------------------------------------------------------------- --------------- averages for last 120 steps ----------------------------- | E(kin)+E(total)=-15.048 E(kin)=16.268 temperature=287.242 | | Etotal =-31.316 grad(E)=23.940 E(BOND)=6.358 E(ANGL)=11.124 | | E(DIHE)=2.933 E(IMPR)=4.020 E(VDW )=-0.199 E(ELEC)=-55.553 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 120 steps ----------------------- | E(kin)+E(total)=1.547 E(kin)=2.879 temperature=50.831 | | Etotal =2.962 grad(E)=3.398 E(BOND)=1.870 E(ANGL)=2.230 | | E(DIHE)=1.228 E(IMPR)=1.528 E(VDW )=1.174 E(ELEC)=2.496 | ------------------------------------------------------------------------------- --------------- step= 121 at 0.24200 ps -------------------------------- | E(kin)+E(total)=-14.095 E(kin)=13.397 temperature=236.550 | | Etotal =-27.492 grad(E)=30.064 E(BOND)=7.870 E(ANGL)=14.525 | | E(DIHE)=2.322 E(IMPR)=4.176 E(VDW )=-1.645 E(ELEC)=-54.739 | ------------------------------------------------------------------------------- --------------- step= 122 at 0.24400 ps -------------------------------- | E(kin)+E(total)=-14.445 E(kin)=14.140 temperature=249.661 | | Etotal =-28.585 grad(E)=24.469 E(BOND)=5.154 E(ANGL)=15.936 | | E(DIHE)=2.456 E(IMPR)=4.429 E(VDW )=-1.765 E(ELEC)=-54.795 | ------------------------------------------------------------------------------- --------------- step= 123 at 0.24600 ps -------------------------------- | E(kin)+E(total)=-14.373 E(kin)=14.872 temperature=262.587 | | Etotal =-29.244 grad(E)=21.564 E(BOND)=4.743 E(ANGL)=15.598 | | E(DIHE)=2.580 E(IMPR)=4.232 E(VDW )=-1.841 E(ELEC)=-54.556 | ------------------------------------------------------------------------------- --------------- step= 124 at 0.24800 ps -------------------------------- | E(kin)+E(total)=-14.118 E(kin)=14.064 temperature=248.331 | | Etotal =-28.182 grad(E)=25.512 E(BOND)=7.790 E(ANGL)=13.930 | | E(DIHE)=2.686 E(IMPR)=3.712 E(VDW )=-1.870 E(ELEC)=-54.432 | ------------------------------------------------------------------------------- --------------- step= 125 at 0.25000 ps -------------------------------- | E(kin)+E(total)=-14.027 E(kin)=13.352 temperature=235.759 | | Etotal =-27.379 grad(E)=28.758 E(BOND)=11.145 E(ANGL)=11.823 | | E(DIHE)=2.758 E(IMPR)=3.301 E(VDW )=-1.881 E(ELEC)=-54.526 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-14.211 E(kin)=13.965 temperature=246.577 | | Etotal =-28.176 grad(E)=26.074 E(BOND)=7.340 E(ANGL)=14.362 | | E(DIHE)=2.560 E(IMPR)=3.970 E(VDW )=-1.800 E(ELEC)=-54.609 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.166 E(kin)=0.559 temperature=9.864 | | Etotal =0.695 grad(E)=3.045 E(BOND)=2.301 E(ANGL)=1.461 | | E(DIHE)=0.157 E(IMPR)=0.409 E(VDW )=0.087 E(ELEC)=0.136 | ------------------------------------------------------------------------------- --------------- averages for last 125 steps ----------------------------- | E(kin)+E(total)=-15.014 E(kin)=16.176 temperature=285.616 | | Etotal =-31.190 grad(E)=24.025 E(BOND)=6.397 E(ANGL)=11.253 | | E(DIHE)=2.919 E(IMPR)=4.018 E(VDW )=-0.263 E(ELEC)=-55.515 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 125 steps ----------------------- | E(kin)+E(total)=1.525 E(kin)=2.859 temperature=50.476 | | Etotal =2.970 grad(E)=3.411 E(BOND)=1.899 E(ANGL)=2.294 | | E(DIHE)=1.206 E(IMPR)=1.499 E(VDW )=1.192 E(ELEC)=2.452 | ------------------------------------------------------------------------------- --------------- step= 126 at 0.25200 ps -------------------------------- | E(kin)+E(total)=-13.639 E(kin)=13.880 temperature=245.080 | | Etotal =-27.519 grad(E)=28.781 E(BOND)=12.523 E(ANGL)=10.278 | | E(DIHE)=2.784 E(IMPR)=3.225 E(VDW )=-1.858 E(ELEC)=-54.470 | ------------------------------------------------------------------------------- --------------- step= 127 at 0.25400 ps -------------------------------- | E(kin)+E(total)=-14.013 E(kin)=16.964 temperature=299.527 | | Etotal =-30.976 grad(E)=23.397 E(BOND)=8.778 E(ANGL)=9.874 | | E(DIHE)=2.776 E(IMPR)=3.324 E(VDW )=-1.816 E(ELEC)=-53.913 | ------------------------------------------------------------------------------- --------------- step= 128 at 0.25600 ps -------------------------------- | E(kin)+E(total)=-13.833 E(kin)=17.682 temperature=312.215 | | Etotal =-31.516 grad(E)=20.316 E(BOND)=7.014 E(ANGL)=10.148 | | E(DIHE)=2.753 E(IMPR)=3.463 E(VDW )=-1.859 E(ELEC)=-53.034 | ------------------------------------------------------------------------------- --------------- step= 129 at 0.25800 ps -------------------------------- | E(kin)+E(total)=-13.739 E(kin)=16.250 temperature=286.934 | | Etotal =-29.990 grad(E)=24.078 E(BOND)=7.732 E(ANGL)=10.292 | | E(DIHE)=2.717 E(IMPR)=3.692 E(VDW )=-2.058 E(ELEC)=-52.364 | ------------------------------------------------------------------------------- --------------- step= 130 at 0.26000 ps -------------------------------- | E(kin)+E(total)=-13.746 E(kin)=14.296 temperature=252.428 | | Etotal =-28.043 grad(E)=28.968 E(BOND)=9.642 E(ANGL)=10.067 | | E(DIHE)=2.684 E(IMPR)=4.039 E(VDW )=-2.341 E(ELEC)=-52.133 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-13.794 E(kin)=15.815 temperature=279.237 | | Etotal =-29.609 grad(E)=25.108 E(BOND)=9.138 E(ANGL)=10.132 | | E(DIHE)=2.743 E(IMPR)=3.548 E(VDW )=-1.986 E(ELEC)=-53.183 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.125 E(kin)=1.486 temperature=26.245 | | Etotal =1.579 grad(E)=3.327 E(BOND)=1.915 E(ANGL)=0.153 | | E(DIHE)=0.037 E(IMPR)=0.291 E(VDW )=0.196 E(ELEC)=0.892 | ------------------------------------------------------------------------------- --------------- averages for last 130 steps ----------------------------- | E(kin)+E(total)=-14.968 E(kin)=16.162 temperature=285.370 | | Etotal =-31.129 grad(E)=24.067 E(BOND)=6.503 E(ANGL)=11.210 | | E(DIHE)=2.912 E(IMPR)=4.000 E(VDW )=-0.329 E(ELEC)=-55.425 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 130 steps ----------------------- | E(kin)+E(total)=1.514 E(kin)=2.819 temperature=49.778 | | Etotal =2.944 grad(E)=3.414 E(BOND)=1.972 E(ANGL)=2.260 | | E(DIHE)=1.183 E(IMPR)=1.474 E(VDW )=1.216 E(ELEC)=2.452 | ------------------------------------------------------------------------------- --------------- step= 131 at 0.26200 ps -------------------------------- | E(kin)+E(total)=-13.302 E(kin)=13.100 temperature=231.307 | | Etotal =-26.402 grad(E)=30.593 E(BOND)=11.084 E(ANGL)=10.003 | | E(DIHE)=2.681 E(IMPR)=4.423 E(VDW )=-2.543 E(ELEC)=-52.049 | ------------------------------------------------------------------------------- --------------- step= 132 at 0.26400 ps -------------------------------- | E(kin)+E(total)=-13.686 E(kin)=15.516 temperature=273.972 | | Etotal =-29.203 grad(E)=25.733 E(BOND)=7.254 E(ANGL)=10.421 | | E(DIHE)=2.716 E(IMPR)=4.767 E(VDW )=-2.574 E(ELEC)=-51.787 | ------------------------------------------------------------------------------- --------------- step= 133 at 0.26600 ps -------------------------------- | E(kin)+E(total)=-13.439 E(kin)=16.980 temperature=299.821 | | Etotal =-30.419 grad(E)=22.155 E(BOND)=4.925 E(ANGL)=10.809 | | E(DIHE)=2.771 E(IMPR)=5.071 E(VDW )=-2.470 E(ELEC)=-51.527 | ------------------------------------------------------------------------------- --------------- step= 134 at 0.26800 ps -------------------------------- | E(kin)+E(total)=-13.417 E(kin)=17.401 temperature=307.252 | | Etotal =-30.818 grad(E)=23.015 E(BOND)=4.407 E(ANGL)=10.600 | | E(DIHE)=2.806 E(IMPR)=5.403 E(VDW )=-2.325 E(ELEC)=-51.709 | ------------------------------------------------------------------------------- --------------- step= 135 at 0.27000 ps -------------------------------- | E(kin)+E(total)=-13.487 E(kin)=16.981 temperature=299.825 | | Etotal =-30.467 grad(E)=25.703 E(BOND)=5.767 E(ANGL)=9.745 | | E(DIHE)=2.768 E(IMPR)=5.807 E(VDW )=-2.198 E(ELEC)=-52.356 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-13.466 E(kin)=15.996 temperature=282.435 | | Etotal =-29.462 grad(E)=25.440 E(BOND)=6.687 E(ANGL)=10.316 | | E(DIHE)=2.748 E(IMPR)=5.094 E(VDW )=-2.422 E(ELEC)=-51.886 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.126 E(kin)=1.583 temperature=27.951 | | Etotal =1.625 grad(E)=2.946 E(BOND)=2.400 E(ANGL)=0.390 | | E(DIHE)=0.044 E(IMPR)=0.482 E(VDW )=0.141 E(ELEC)=0.289 | ------------------------------------------------------------------------------- --------------- averages for last 135 steps ----------------------------- | E(kin)+E(total)=-14.912 E(kin)=16.156 temperature=285.262 | | Etotal =-31.068 grad(E)=24.118 E(BOND)=6.510 E(ANGL)=11.177 | | E(DIHE)=2.906 E(IMPR)=4.041 E(VDW )=-0.407 E(ELEC)=-55.294 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 135 steps ----------------------- | E(kin)+E(total)=1.512 E(kin)=2.783 temperature=49.146 | | Etotal =2.923 grad(E)=3.408 E(BOND)=1.989 E(ANGL)=2.226 | | E(DIHE)=1.161 E(IMPR)=1.464 E(VDW )=1.257 E(ELEC)=2.498 | ------------------------------------------------------------------------------- --------------- step= 136 at 0.27200 ps -------------------------------- | E(kin)+E(total)=-13.170 E(kin)=15.841 temperature=279.699 | | Etotal =-29.010 grad(E)=27.518 E(BOND)=8.122 E(ANGL)=9.095 | | E(DIHE)=2.622 E(IMPR)=6.230 E(VDW )=-2.068 E(ELEC)=-53.011 | ------------------------------------------------------------------------------- --------------- step= 137 at 0.27400 ps -------------------------------- | E(kin)+E(total)=-13.573 E(kin)=16.160 temperature=285.333 | | Etotal =-29.733 grad(E)=25.567 E(BOND)=7.080 E(ANGL)=9.627 | | E(DIHE)=2.385 E(IMPR)=6.435 E(VDW )=-1.901 E(ELEC)=-53.358 | ------------------------------------------------------------------------------- --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=-13.190 E(kin)=15.260 temperature=269.451 | | Etotal =-28.450 grad(E)=25.722 E(BOND)=7.752 E(ANGL)=10.978 | | E(DIHE)=2.095 E(IMPR)=6.075 E(VDW )=-1.716 E(ELEC)=-53.634 | ------------------------------------------------------------------------------- --------------- step= 139 at 0.27800 ps -------------------------------- | E(kin)+E(total)=-13.267 E(kin)=15.706 temperature=277.318 | | Etotal =-28.973 grad(E)=26.112 E(BOND)=7.926 E(ANGL)=12.087 | | E(DIHE)=1.778 E(IMPR)=5.011 E(VDW )=-1.559 E(ELEC)=-54.215 | ------------------------------------------------------------------------------- --------------- step= 140 at 0.28000 ps -------------------------------- | E(kin)+E(total)=-13.212 E(kin)=16.986 temperature=299.919 | | Etotal =-30.198 grad(E)=27.418 E(BOND)=9.001 E(ANGL)=12.247 | | E(DIHE)=1.460 E(IMPR)=3.561 E(VDW )=-1.443 E(ELEC)=-55.025 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-13.282 E(kin)=15.991 temperature=282.344 | | Etotal =-29.273 grad(E)=26.468 E(BOND)=7.976 E(ANGL)=10.807 | | E(DIHE)=2.068 E(IMPR)=5.462 E(VDW )=-1.738 E(ELEC)=-53.849 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.149 E(kin)=0.576 temperature=10.162 | | Etotal =0.617 grad(E)=0.837 E(BOND)=0.621 E(ANGL)=1.270 | | E(DIHE)=0.415 E(IMPR)=1.070 E(VDW )=0.226 E(ELEC)=0.708 | ------------------------------------------------------------------------------- --------------- averages for last 140 steps ----------------------------- | E(kin)+E(total)=-14.854 E(kin)=16.150 temperature=285.157 | | Etotal =-31.004 grad(E)=24.202 E(BOND)=6.562 E(ANGL)=11.164 | | E(DIHE)=2.876 E(IMPR)=4.092 E(VDW )=-0.454 E(ELEC)=-55.243 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 140 steps ----------------------- | E(kin)+E(total)=1.516 E(kin)=2.736 temperature=48.301 | | Etotal =2.892 grad(E)=3.378 E(BOND)=1.976 E(ANGL)=2.200 | | E(DIHE)=1.154 E(IMPR)=1.476 E(VDW )=1.260 E(ELEC)=2.472 | ------------------------------------------------------------------------------- --------------- step= 141 at 0.28200 ps -------------------------------- | E(kin)+E(total)=-13.048 E(kin)=18.948 temperature=334.568 | | Etotal =-31.996 grad(E)=27.298 E(BOND)=9.668 E(ANGL)=11.753 | | E(DIHE)=1.183 E(IMPR)=2.347 E(VDW )=-1.335 E(ELEC)=-55.612 | ------------------------------------------------------------------------------- --------------- step= 142 at 0.28400 ps -------------------------------- | E(kin)+E(total)=-13.630 E(kin)=21.654 temperature=382.347 | | Etotal =-35.284 grad(E)=23.637 E(BOND)=7.006 E(ANGL)=11.803 | | E(DIHE)=0.980 E(IMPR)=1.871 E(VDW )=-1.187 E(ELEC)=-55.757 | ------------------------------------------------------------------------------- --------------- step= 143 at 0.28600 ps -------------------------------- | E(kin)+E(total)=-13.305 E(kin)=20.986 temperature=370.545 | | Etotal =-34.291 grad(E)=24.020 E(BOND)=6.670 E(ANGL)=12.718 | | E(DIHE)=0.869 E(IMPR)=2.207 E(VDW )=-1.013 E(ELEC)=-55.742 | ------------------------------------------------------------------------------- --------------- step= 144 at 0.28800 ps -------------------------------- | E(kin)+E(total)=-13.634 E(kin)=20.544 temperature=362.749 | | Etotal =-34.178 grad(E)=25.032 E(BOND)=5.293 E(ANGL)=13.471 | | E(DIHE)=0.851 E(IMPR)=2.996 E(VDW )=-0.892 E(ELEC)=-55.898 | ------------------------------------------------------------------------------- --------------- step= 145 at 0.29000 ps -------------------------------- | E(kin)+E(total)=-13.726 E(kin)=20.118 temperature=355.215 | | Etotal =-33.843 grad(E)=26.548 E(BOND)=5.531 E(ANGL)=12.932 | | E(DIHE)=0.916 E(IMPR)=3.755 E(VDW )=-0.847 E(ELEC)=-56.131 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-13.469 E(kin)=20.450 temperature=361.085 | | Etotal =-33.919 grad(E)=25.307 E(BOND)=6.834 E(ANGL)=12.535 | | E(DIHE)=0.960 E(IMPR)=2.635 E(VDW )=-1.055 E(ELEC)=-55.828 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.254 E(kin)=0.907 temperature=16.012 | | Etotal =1.074 grad(E)=1.416 E(BOND)=1.559 E(ANGL)=0.666 | | E(DIHE)=0.120 E(IMPR)=0.669 E(VDW )=0.183 E(ELEC)=0.176 | ------------------------------------------------------------------------------- --------------- averages for last 145 steps ----------------------------- | E(kin)+E(total)=-14.806 E(kin)=16.298 temperature=287.776 | | Etotal =-31.104 grad(E)=24.240 E(BOND)=6.571 E(ANGL)=11.211 | | E(DIHE)=2.810 E(IMPR)=4.041 E(VDW )=-0.475 E(ELEC)=-55.263 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 145 steps ----------------------- | E(kin)+E(total)=1.511 E(kin)=2.805 temperature=49.531 | | Etotal =2.898 grad(E)=3.336 E(BOND)=1.964 E(ANGL)=2.180 | | E(DIHE)=1.186 E(IMPR)=1.479 E(VDW )=1.243 E(ELEC)=2.431 | ------------------------------------------------------------------------------- --------------- step= 146 at 0.29200 ps -------------------------------- | E(kin)+E(total)=-13.826 E(kin)=19.803 temperature=349.658 | | Etotal =-33.629 grad(E)=25.799 E(BOND)=6.496 E(ANGL)=11.510 | | E(DIHE)=1.073 E(IMPR)=4.246 E(VDW )=-0.844 E(ELEC)=-56.110 | ------------------------------------------------------------------------------- --------------- step= 147 at 0.29400 ps -------------------------------- | E(kin)+E(total)=-14.327 E(kin)=18.961 temperature=334.798 | | Etotal =-33.289 grad(E)=23.775 E(BOND)=6.717 E(ANGL)=10.807 | | E(DIHE)=1.325 E(IMPR)=4.576 E(VDW )=-0.871 E(ELEC)=-55.842 | ------------------------------------------------------------------------------- --------------- step= 148 at 0.29600 ps -------------------------------- | E(kin)+E(total)=-13.831 E(kin)=15.555 temperature=274.660 | | Etotal =-29.386 grad(E)=26.866 E(BOND)=9.662 E(ANGL)=11.099 | | E(DIHE)=1.606 E(IMPR)=4.926 E(VDW )=-0.926 E(ELEC)=-55.753 | ------------------------------------------------------------------------------- --------------- step= 149 at 0.29800 ps -------------------------------- | E(kin)+E(total)=-14.131 E(kin)=14.734 temperature=260.156 | | Etotal =-28.865 grad(E)=28.419 E(BOND)=9.647 E(ANGL)=11.541 | | E(DIHE)=1.856 E(IMPR)=5.210 E(VDW )=-0.931 E(ELEC)=-56.188 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13.922 E(kin)=15.052 temperature=265.765 | | Etotal =-28.973 grad(E)=28.812 E(BOND)=9.819 E(ANGL)=11.739 | | E(DIHE)=2.063 E(IMPR)=5.120 E(VDW )=-0.639 E(ELEC)=-57.075 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-14.007 E(kin)=16.821 temperature=297.007 | | Etotal =-30.828 grad(E)=26.734 E(BOND)=8.468 E(ANGL)=11.339 | | E(DIHE)=1.585 E(IMPR)=4.815 E(VDW )=-0.842 E(ELEC)=-56.194 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.194 E(kin)=2.124 temperature=37.507 | | Etotal =2.158 grad(E)=1.833 E(BOND)=1.523 E(ANGL)=0.338 | | E(DIHE)=0.355 E(IMPR)=0.359 E(VDW )=0.107 E(ELEC)=0.469 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14.779 E(kin)=16.316 temperature=288.083 | | Etotal =-31.095 grad(E)=24.323 E(BOND)=6.635 E(ANGL)=11.215 | | E(DIHE)=2.769 E(IMPR)=4.067 E(VDW )=-0.487 E(ELEC)=-55.294 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1.493 E(kin)=2.787 temperature=49.206 | | Etotal =2.877 grad(E)=3.327 E(BOND)=1.980 E(ANGL)=2.144 | | E(DIHE)=1.189 E(IMPR)=1.463 E(VDW )=1.224 E(ELEC)=2.398 | ------------------------------------------------------------------------------- --------------- step= 151 at 0.30200 ps -------------------------------- | E(kin)+E(total)=-13.941 E(kin)=16.539 temperature=292.029 | | Etotal =-30.480 grad(E)=26.311 E(BOND)=8.298 E(ANGL)=12.426 | | E(DIHE)=2.229 E(IMPR)=4.564 E(VDW )=0.204 E(ELEC)=-58.201 | ------------------------------------------------------------------------------- --------------- step= 152 at 0.30400 ps -------------------------------- | E(kin)+E(total)=-14.212 E(kin)=17.484 temperature=308.723 | | Etotal =-31.697 grad(E)=24.169 E(BOND)=5.899 E(ANGL)=14.140 | | E(DIHE)=2.364 E(IMPR)=3.893 E(VDW )=1.557 E(ELEC)=-59.550 | ------------------------------------------------------------------------------- --------------- step= 153 at 0.30600 ps -------------------------------- | E(kin)+E(total)=-13.645 E(kin)=15.909 temperature=280.900 | | Etotal =-29.554 grad(E)=26.044 E(BOND)=6.950 E(ANGL)=15.591 | | E(DIHE)=2.481 E(IMPR)=3.592 E(VDW )=2.800 E(ELEC)=-60.968 | ------------------------------------------------------------------------------- --------------- step= 154 at 0.30800 ps -------------------------------- | E(kin)+E(total)=-14.012 E(kin)=16.498 temperature=291.311 | | Etotal =-30.510 grad(E)=25.933 E(BOND)=6.612 E(ANGL)=15.264 | | E(DIHE)=2.596 E(IMPR)=3.830 E(VDW )=3.161 E(ELEC)=-61.972 | ------------------------------------------------------------------------------- --------------- step= 155 at 0.31000 ps -------------------------------- | E(kin)+E(total)=-13.773 E(kin)=17.146 temperature=302.744 | | Etotal =-30.918 grad(E)=27.428 E(BOND)=8.056 E(ANGL)=13.401 | | E(DIHE)=2.717 E(IMPR)=4.313 E(VDW )=2.905 E(ELEC)=-62.311 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-13.917 E(kin)=16.715 temperature=295.141 | | Etotal =-30.632 grad(E)=25.977 E(BOND)=7.163 E(ANGL)=14.164 | | E(DIHE)=2.478 E(IMPR)=4.038 E(VDW )=2.125 E(ELEC)=-60.600 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.196 E(kin)=0.549 temperature=9.690 | | Etotal =0.695 grad(E)=1.048 E(BOND)=0.898 E(ANGL)=1.170 | | E(DIHE)=0.171 E(IMPR)=0.351 E(VDW )=1.109 E(ELEC)=1.536 | ------------------------------------------------------------------------------- --------------- averages for last 155 steps ----------------------------- | E(kin)+E(total)=-14.752 E(kin)=16.328 temperature=288.311 | | Etotal =-31.080 grad(E)=24.376 E(BOND)=6.652 E(ANGL)=11.310 | | E(DIHE)=2.760 E(IMPR)=4.066 E(VDW )=-0.403 E(ELEC)=-55.465 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 155 steps ----------------------- | E(kin)+E(total)=1.477 E(kin)=2.744 temperature=48.453 | | Etotal =2.834 grad(E)=3.292 E(BOND)=1.957 E(ANGL)=2.183 | | E(DIHE)=1.171 E(IMPR)=1.440 E(VDW )=1.305 E(ELEC)=2.553 | ------------------------------------------------------------------------------- --------------- step= 156 at 0.31200 ps -------------------------------- | E(kin)+E(total)=-13.952 E(kin)=18.358 temperature=324.146 | | Etotal =-32.310 grad(E)=26.290 E(BOND)=7.921 E(ANGL)=11.644 | | E(DIHE)=2.831 E(IMPR)=4.574 E(VDW )=2.784 E(ELEC)=-62.064 | ------------------------------------------------------------------------------- --------------- step= 157 at 0.31400 ps -------------------------------- | E(kin)+E(total)=-14.107 E(kin)=18.226 temperature=321.812 | | Etotal =-32.332 grad(E)=24.616 E(BOND)=7.916 E(ANGL)=10.768 | | E(DIHE)=2.919 E(IMPR)=4.446 E(VDW )=2.963 E(ELEC)=-61.344 | ------------------------------------------------------------------------------- --------------- step= 158 at 0.31600 ps -------------------------------- | E(kin)+E(total)=-13.694 E(kin)=16.471 temperature=290.832 | | Etotal =-30.165 grad(E)=26.158 E(BOND)=9.760 E(ANGL)=10.117 | | E(DIHE)=2.984 E(IMPR)=4.153 E(VDW )=3.213 E(ELEC)=-60.393 | ------------------------------------------------------------------------------- --------------- step= 159 at 0.31800 ps -------------------------------- | E(kin)+E(total)=-14.127 E(kin)=17.068 temperature=301.373 | | Etotal =-31.195 grad(E)=26.948 E(BOND)=8.801 E(ANGL)=9.192 | | E(DIHE)=3.025 E(IMPR)=3.988 E(VDW )=3.301 E(ELEC)=-59.501 | ------------------------------------------------------------------------------- --------------- step= 160 at 0.32000 ps -------------------------------- | E(kin)+E(total)=-13.860 E(kin)=17.304 temperature=305.538 | | Etotal =-31.164 grad(E)=27.255 E(BOND)=8.750 E(ANGL)=8.518 | | E(DIHE)=3.024 E(IMPR)=4.008 E(VDW )=3.239 E(ELEC)=-58.703 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-13.948 E(kin)=17.485 temperature=308.740 | | Etotal =-31.433 grad(E)=26.254 E(BOND)=8.630 E(ANGL)=10.048 | | E(DIHE)=2.957 E(IMPR)=4.234 E(VDW )=3.100 E(ELEC)=-60.401 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.161 E(kin)=0.713 temperature=12.597 | | Etotal =0.814 grad(E)=0.914 E(BOND)=0.683 E(ANGL)=1.109 | | E(DIHE)=0.074 E(IMPR)=0.236 E(VDW )=0.196 E(ELEC)=1.212 | ------------------------------------------------------------------------------- --------------- averages for last 160 steps ----------------------------- | E(kin)+E(total)=-14.726 E(kin)=16.365 temperature=288.949 | | Etotal =-31.091 grad(E)=24.435 E(BOND)=6.713 E(ANGL)=11.271 | | E(DIHE)=2.766 E(IMPR)=4.072 E(VDW )=-0.293 E(ELEC)=-55.619 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 160 steps ----------------------- | E(kin)+E(total)=1.461 E(kin)=2.711 temperature=47.874 | | Etotal =2.794 grad(E)=3.260 E(BOND)=1.960 E(ANGL)=2.168 | | E(DIHE)=1.153 E(IMPR)=1.418 E(VDW )=1.422 E(ELEC)=2.664 | ------------------------------------------------------------------------------- --------------- step= 161 at 0.32200 ps -------------------------------- | E(kin)+E(total)=-14.169 E(kin)=17.981 temperature=317.495 | | Etotal =-32.150 grad(E)=23.855 E(BOND)=6.216 E(ANGL)=9.434 | | E(DIHE)=2.978 E(IMPR)=4.036 E(VDW )=3.105 E(ELEC)=-57.919 | ------------------------------------------------------------------------------- --------------- step= 162 at 0.32400 ps -------------------------------- | E(kin)+E(total)=-14.179 E(kin)=16.596 temperature=293.042 | | Etotal =-30.775 grad(E)=24.133 E(BOND)=4.857 E(ANGL)=11.903 | | E(DIHE)=2.908 E(IMPR)=3.909 E(VDW )=2.873 E(ELEC)=-57.225 | ------------------------------------------------------------------------------- --------------- step= 163 at 0.32600 ps -------------------------------- | E(kin)+E(total)=-13.799 E(kin)=13.738 temperature=242.574 | | Etotal =-27.537 grad(E)=27.048 E(BOND)=6.183 E(ANGL)=14.108 | | E(DIHE)=2.842 E(IMPR)=3.695 E(VDW )=2.382 E(ELEC)=-56.747 | ------------------------------------------------------------------------------- --------------- step= 164 at 0.32800 ps -------------------------------- | E(kin)+E(total)=-13.967 E(kin)=13.365 temperature=235.991 | | Etotal =-27.332 grad(E)=27.691 E(BOND)=6.274 E(ANGL)=14.808 | | E(DIHE)=2.796 E(IMPR)=3.639 E(VDW )=1.634 E(ELEC)=-56.484 | ------------------------------------------------------------------------------- --------------- step= 165 at 0.33000 ps -------------------------------- | E(kin)+E(total)=-13.591 E(kin)=14.423 temperature=254.673 | | Etotal =-28.015 grad(E)=28.173 E(BOND)=6.464 E(ANGL)=14.369 | | E(DIHE)=2.765 E(IMPR)=3.805 E(VDW )=0.880 E(ELEC)=-56.297 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-13.941 E(kin)=15.221 temperature=268.755 | | Etotal =-29.162 grad(E)=26.180 E(BOND)=5.999 E(ANGL)=12.924 | | E(DIHE)=2.858 E(IMPR)=3.817 E(VDW )=2.175 E(ELEC)=-56.935 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.224 E(kin)=1.777 temperature=31.377 | | Etotal =1.941 grad(E)=1.822 E(BOND)=0.579 E(ANGL)=2.013 | | E(DIHE)=0.077 E(IMPR)=0.143 E(VDW )=0.820 E(ELEC)=0.583 | ------------------------------------------------------------------------------- --------------- averages for last 165 steps ----------------------------- | E(kin)+E(total)=-14.703 E(kin)=16.330 temperature=288.338 | | Etotal =-31.033 grad(E)=24.488 E(BOND)=6.692 E(ANGL)=11.321 | | E(DIHE)=2.768 E(IMPR)=4.064 E(VDW )=-0.219 E(ELEC)=-55.659 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 165 steps ----------------------- | E(kin)+E(total)=1.446 E(kin)=2.695 temperature=47.584 | | Etotal =2.792 grad(E)=3.240 E(BOND)=1.937 E(ANGL)=2.182 | | E(DIHE)=1.136 E(IMPR)=1.398 E(VDW )=1.470 E(ELEC)=2.635 | ------------------------------------------------------------------------------- --------------- step= 166 at 0.33200 ps -------------------------------- | E(kin)+E(total)=-13.879 E(kin)=17.343 temperature=306.218 | | Etotal =-31.222 grad(E)=25.325 E(BOND)=4.088 E(ANGL)=13.946 | | E(DIHE)=2.717 E(IMPR)=3.867 E(VDW )=0.260 E(ELEC)=-56.099 | ------------------------------------------------------------------------------- --------------- step= 167 at 0.33400 ps -------------------------------- | E(kin)+E(total)=-13.770 E(kin)=18.168 temperature=320.787 | | Etotal =-31.938 grad(E)=23.160 E(BOND)=4.242 E(ANGL)=13.876 | | E(DIHE)=2.628 E(IMPR)=3.460 E(VDW )=-0.215 E(ELEC)=-55.928 | ------------------------------------------------------------------------------- --------------- step= 168 at 0.33600 ps -------------------------------- | E(kin)+E(total)=-13.628 E(kin)=17.167 temperature=303.124 | | Etotal =-30.795 grad(E)=24.234 E(BOND)=6.554 E(ANGL)=13.855 | | E(DIHE)=2.512 E(IMPR)=2.675 E(VDW )=-0.577 E(ELEC)=-55.813 | ------------------------------------------------------------------------------- --------------- step= 169 at 0.33800 ps -------------------------------- | E(kin)+E(total)=-13.805 E(kin)=16.181 temperature=285.706 | | Etotal =-29.986 grad(E)=27.801 E(BOND)=8.252 E(ANGL)=13.743 | | E(DIHE)=2.385 E(IMPR)=2.099 E(VDW )=-0.812 E(ELEC)=-55.653 | ------------------------------------------------------------------------------- --------------- step= 170 at 0.34000 ps -------------------------------- | E(kin)+E(total)=-13.475 E(kin)=14.681 temperature=259.222 | | Etotal =-28.156 grad(E)=29.128 E(BOND)=9.987 E(ANGL)=13.546 | | E(DIHE)=2.247 E(IMPR)=2.347 E(VDW )=-0.921 E(ELEC)=-55.362 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-13.711 E(kin)=16.708 temperature=295.011 | | Etotal =-30.419 grad(E)=25.929 E(BOND)=6.624 E(ANGL)=13.793 | | E(DIHE)=2.498 E(IMPR)=2.890 E(VDW )=-0.453 E(ELEC)=-55.771 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.144 E(kin)=1.194 temperature=21.087 | | Etotal =1.296 grad(E)=2.220 E(BOND)=2.284 E(ANGL)=0.140 | | E(DIHE)=0.168 E(IMPR)=0.670 E(VDW )=0.431 E(ELEC)=0.251 | ------------------------------------------------------------------------------- --------------- averages for last 170 steps ----------------------------- | E(kin)+E(total)=-14.673 E(kin)=16.341 temperature=288.534 | | Etotal =-31.015 grad(E)=24.530 E(BOND)=6.690 E(ANGL)=11.394 | | E(DIHE)=2.761 E(IMPR)=4.029 E(VDW )=-0.225 E(ELEC)=-55.662 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 170 steps ----------------------- | E(kin)+E(total)=1.434 E(kin)=2.664 temperature=47.032 | | Etotal =2.761 grad(E)=3.224 E(BOND)=1.948 E(ANGL)=2.190 | | E(DIHE)=1.120 E(IMPR)=1.396 E(VDW )=1.451 E(ELEC)=2.597 | ------------------------------------------------------------------------------- --------------- step= 171 at 0.34200 ps -------------------------------- | E(kin)+E(total)=-13.708 E(kin)=15.014 temperature=265.109 | | Etotal =-28.722 grad(E)=25.438 E(BOND)=8.231 E(ANGL)=13.474 | | E(DIHE)=2.102 E(IMPR)=3.496 E(VDW )=-0.983 E(ELEC)=-55.042 | ------------------------------------------------------------------------------- --------------- step= 172 at 0.34400 ps -------------------------------- | E(kin)+E(total)=-13.524 E(kin)=15.182 temperature=268.067 | | Etotal =-28.706 grad(E)=25.575 E(BOND)=6.894 E(ANGL)=13.365 | | E(DIHE)=1.973 E(IMPR)=4.920 E(VDW )=-1.076 E(ELEC)=-54.781 | ------------------------------------------------------------------------------- --------------- step= 173 at 0.34600 ps -------------------------------- | E(kin)+E(total)=-13.377 E(kin)=15.816 temperature=279.264 | | Etotal =-29.193 grad(E)=27.108 E(BOND)=6.450 E(ANGL)=12.456 | | E(DIHE)=1.879 E(IMPR)=5.771 E(VDW )=-1.251 E(ELEC)=-54.499 | ------------------------------------------------------------------------------- --------------- step= 174 at 0.34800 ps -------------------------------- | E(kin)+E(total)=-13.468 E(kin)=17.709 temperature=312.678 | | Etotal =-31.177 grad(E)=25.589 E(BOND)=6.230 E(ANGL)=10.602 | | E(DIHE)=1.827 E(IMPR)=5.757 E(VDW )=-1.427 E(ELEC)=-54.166 | ------------------------------------------------------------------------------- --------------- step= 175 at 0.35000 ps -------------------------------- | E(kin)+E(total)=-13.407 E(kin)=19.190 temperature=338.837 | | Etotal =-32.597 grad(E)=23.199 E(BOND)=6.578 E(ANGL)=8.961 | | E(DIHE)=1.817 E(IMPR)=5.310 E(VDW )=-1.418 E(ELEC)=-53.844 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-13.497 E(kin)=16.582 temperature=292.791 | | Etotal =-30.079 grad(E)=25.382 E(BOND)=6.876 E(ANGL)=11.772 | | E(DIHE)=1.920 E(IMPR)=5.051 E(VDW )=-1.231 E(ELEC)=-54.466 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.117 E(kin)=1.617 temperature=28.553 | | Etotal =1.553 grad(E)=1.251 E(BOND)=0.710 E(ANGL)=1.742 | | E(DIHE)=0.107 E(IMPR)=0.839 E(VDW )=0.179 E(ELEC)=0.426 | ------------------------------------------------------------------------------- --------------- averages for last 175 steps ----------------------------- | E(kin)+E(total)=-14.640 E(kin)=16.348 temperature=288.655 | | Etotal =-30.988 grad(E)=24.554 E(BOND)=6.695 E(ANGL)=11.405 | | E(DIHE)=2.736 E(IMPR)=4.058 E(VDW )=-0.254 E(ELEC)=-55.628 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 175 steps ----------------------- | E(kin)+E(total)=1.427 E(kin)=2.640 temperature=46.611 | | Etotal =2.738 grad(E)=3.187 E(BOND)=1.924 E(ANGL)=2.180 | | E(DIHE)=1.113 E(IMPR)=1.394 E(VDW )=1.440 E(ELEC)=2.568 | ------------------------------------------------------------------------------- --------------- step= 176 at 0.35200 ps -------------------------------- | E(kin)+E(total)=-13.665 E(kin)=19.627 temperature=346.554 | | Etotal =-33.292 grad(E)=23.864 E(BOND)=5.991 E(ANGL)=8.730 | | E(DIHE)=1.840 E(IMPR)=4.831 E(VDW )=-1.172 E(ELEC)=-53.512 | ------------------------------------------------------------------------------- --------------- step= 177 at 0.35400 ps -------------------------------- | E(kin)+E(total)=-13.542 E(kin)=18.022 temperature=318.219 | | Etotal =-31.564 grad(E)=26.710 E(BOND)=6.711 E(ANGL)=9.753 | | E(DIHE)=1.858 E(IMPR)=4.199 E(VDW )=-0.970 E(ELEC)=-53.115 | ------------------------------------------------------------------------------- --------------- step= 178 at 0.35600 ps -------------------------------- | E(kin)+E(total)=-13.544 E(kin)=16.975 temperature=299.726 | | Etotal =-30.519 grad(E)=26.638 E(BOND)=7.181 E(ANGL)=11.089 | | E(DIHE)=1.813 E(IMPR)=3.326 E(VDW )=-1.164 E(ELEC)=-52.764 | ------------------------------------------------------------------------------- --------------- step= 179 at 0.35800 ps -------------------------------- | E(kin)+E(total)=-13.595 E(kin)=17.844 temperature=315.072 | | Etotal =-31.439 grad(E)=26.338 E(BOND)=6.830 E(ANGL)=11.704 | | E(DIHE)=1.666 E(IMPR)=2.553 E(VDW )=-1.548 E(ELEC)=-52.644 | ------------------------------------------------------------------------------- --------------- step= 180 at 0.36000 ps -------------------------------- | E(kin)+E(total)=-13.756 E(kin)=19.470 temperature=343.788 | | Etotal =-33.227 grad(E)=25.291 E(BOND)=6.392 E(ANGL)=11.208 | | E(DIHE)=1.411 E(IMPR)=2.328 E(VDW )=-1.798 E(ELEC)=-52.766 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-13.620 E(kin)=18.388 temperature=324.672 | | Etotal =-32.008 grad(E)=25.768 E(BOND)=6.621 E(ANGL)=10.497 | | E(DIHE)=1.718 E(IMPR)=3.447 E(VDW )=-1.331 E(ELEC)=-52.960 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.081 E(kin)=1.013 temperature=17.890 | | Etotal =1.084 grad(E)=1.079 E(BOND)=0.404 E(ANGL)=1.094 | | E(DIHE)=0.168 E(IMPR)=0.954 E(VDW )=0.300 E(ELEC)=0.318 | ------------------------------------------------------------------------------- --------------- averages for last 180 steps ----------------------------- | E(kin)+E(total)=-14.612 E(kin)=16.405 temperature=289.656 | | Etotal =-31.016 grad(E)=24.588 E(BOND)=6.693 E(ANGL)=11.379 | | E(DIHE)=2.708 E(IMPR)=4.041 E(VDW )=-0.284 E(ELEC)=-55.554 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 180 steps ----------------------- | E(kin)+E(total)=1.417 E(kin)=2.630 temperature=46.435 | | Etotal =2.711 grad(E)=3.154 E(BOND)=1.898 E(ANGL)=2.162 | | E(DIHE)=1.111 E(IMPR)=1.387 E(VDW )=1.431 E(ELEC)=2.570 | ------------------------------------------------------------------------------- --------------- step= 181 at 0.36200 ps -------------------------------- | E(kin)+E(total)=-13.876 E(kin)=20.016 temperature=353.429 | | Etotal =-33.892 grad(E)=24.978 E(BOND)=6.532 E(ANGL)=10.512 | | E(DIHE)=1.089 E(IMPR)=2.947 E(VDW )=-1.873 E(ELEC)=-53.099 | ------------------------------------------------------------------------------- --------------- step= 182 at 0.36400 ps -------------------------------- | E(kin)+E(total)=-13.906 E(kin)=19.561 temperature=345.387 | | Etotal =-33.467 grad(E)=25.843 E(BOND)=6.876 E(ANGL)=10.170 | | E(DIHE)=0.784 E(IMPR)=4.310 E(VDW )=-1.850 E(ELEC)=-53.757 | ------------------------------------------------------------------------------- --------------- step= 183 at 0.36600 ps -------------------------------- | E(kin)+E(total)=-14.014 E(kin)=19.509 temperature=344.469 | | Etotal =-33.523 grad(E)=26.555 E(BOND)=6.925 E(ANGL)=9.918 | | E(DIHE)=0.550 E(IMPR)=5.731 E(VDW )=-1.734 E(ELEC)=-54.912 | ------------------------------------------------------------------------------- --------------- step= 184 at 0.36800 ps -------------------------------- | E(kin)+E(total)=-14.161 E(kin)=19.870 temperature=350.840 | | Etotal =-34.031 grad(E)=26.026 E(BOND)=7.076 E(ANGL)=9.956 | | E(DIHE)=0.396 E(IMPR)=6.492 E(VDW )=-1.452 E(ELEC)=-56.499 | ------------------------------------------------------------------------------- --------------- step= 185 at 0.37000 ps -------------------------------- | E(kin)+E(total)=-14.351 E(kin)=19.420 temperature=342.905 | | Etotal =-33.771 grad(E)=23.681 E(BOND)=7.212 E(ANGL)=11.298 | | E(DIHE)=0.323 E(IMPR)=6.515 E(VDW )=-0.987 E(ELEC)=-58.133 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-14.062 E(kin)=19.675 temperature=347.406 | | Etotal =-33.737 grad(E)=25.416 E(BOND)=6.924 E(ANGL)=10.371 | | E(DIHE)=0.628 E(IMPR)=5.199 E(VDW )=-1.579 E(ELEC)=-55.280 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.176 E(kin)=0.228 temperature=4.026 | | Etotal =0.215 grad(E)=1.005 E(BOND)=0.229 E(ANGL)=0.510 | | E(DIHE)=0.279 E(IMPR)=1.382 E(VDW )=0.332 E(ELEC)=1.835 | ------------------------------------------------------------------------------- --------------- averages for last 185 steps ----------------------------- | E(kin)+E(total)=-14.597 E(kin)=16.493 temperature=291.217 | | Etotal =-31.090 grad(E)=24.611 E(BOND)=6.699 E(ANGL)=11.352 | | E(DIHE)=2.652 E(IMPR)=4.073 E(VDW )=-0.319 E(ELEC)=-55.547 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 185 steps ----------------------- | E(kin)+E(total)=1.401 E(kin)=2.648 temperature=46.755 | | Etotal =2.711 grad(E)=3.119 E(BOND)=1.873 E(ANGL)=2.140 | | E(DIHE)=1.147 E(IMPR)=1.399 E(VDW )=1.429 E(ELEC)=2.554 | ------------------------------------------------------------------------------- --------------- step= 186 at 0.37200 ps -------------------------------- | E(kin)+E(total)=-14.303 E(kin)=17.475 temperature=308.562 | | Etotal =-31.778 grad(E)=24.125 E(BOND)=7.451 E(ANGL)=14.265 | | E(DIHE)=0.323 E(IMPR)=6.116 E(VDW )=-0.441 E(ELEC)=-59.492 | ------------------------------------------------------------------------------- --------------- step= 187 at 0.37400 ps -------------------------------- | E(kin)+E(total)=-14.340 E(kin)=15.842 temperature=279.719 | | Etotal =-30.182 grad(E)=25.420 E(BOND)=6.916 E(ANGL)=17.292 | | E(DIHE)=0.369 E(IMPR)=5.610 E(VDW )=0.019 E(ELEC)=-60.388 | ------------------------------------------------------------------------------- --------------- step= 188 at 0.37600 ps -------------------------------- | E(kin)+E(total)=-14.256 E(kin)=15.700 temperature=277.205 | | Etotal =-29.955 grad(E)=26.051 E(BOND)=6.153 E(ANGL)=18.468 | | E(DIHE)=0.435 E(IMPR)=5.312 E(VDW )=0.340 E(ELEC)=-60.664 | ------------------------------------------------------------------------------- --------------- step= 189 at 0.37800 ps -------------------------------- | E(kin)+E(total)=-14.403 E(kin)=17.483 temperature=308.699 | | Etotal =-31.886 grad(E)=24.663 E(BOND)=5.029 E(ANGL)=17.008 | | E(DIHE)=0.521 E(IMPR)=5.302 E(VDW )=0.631 E(ELEC)=-60.378 | ------------------------------------------------------------------------------- --------------- step= 190 at 0.38000 ps -------------------------------- | E(kin)+E(total)=-14.556 E(kin)=18.392 temperature=324.741 | | Etotal =-32.947 grad(E)=23.316 E(BOND)=5.861 E(ANGL)=14.086 | | E(DIHE)=0.641 E(IMPR)=5.253 E(VDW )=0.976 E(ELEC)=-59.764 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-14.371 E(kin)=16.978 temperature=299.785 | | Etotal =-31.350 grad(E)=24.715 E(BOND)=6.282 E(ANGL)=16.224 | | E(DIHE)=0.458 E(IMPR)=5.519 E(VDW )=0.305 E(ELEC)=-60.137 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.104 E(kin)=1.042 temperature=18.395 | | Etotal =1.125 grad(E)=0.958 E(BOND)=0.840 E(ANGL)=1.744 | | E(DIHE)=0.113 E(IMPR)=0.324 E(VDW )=0.489 E(ELEC)=0.437 | ------------------------------------------------------------------------------- --------------- averages for last 190 steps ----------------------------- | E(kin)+E(total)=-14.591 E(kin)=16.506 temperature=291.442 | | Etotal =-31.097 grad(E)=24.613 E(BOND)=6.688 E(ANGL)=11.480 | | E(DIHE)=2.594 E(IMPR)=4.111 E(VDW )=-0.303 E(ELEC)=-55.668 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 190 steps ----------------------- | E(kin)+E(total)=1.383 E(kin)=2.620 temperature=46.253 | | Etotal =2.681 grad(E)=3.081 E(BOND)=1.854 E(ANGL)=2.269 | | E(DIHE)=1.185 E(IMPR)=1.401 E(VDW )=1.415 E(ELEC)=2.626 | ------------------------------------------------------------------------------- --------------- step= 191 at 0.38200 ps -------------------------------- | E(kin)+E(total)=-14.332 E(kin)=16.635 temperature=293.730 | | Etotal =-30.968 grad(E)=26.620 E(BOND)=9.283 E(ANGL)=11.808 | | E(DIHE)=0.780 E(IMPR)=4.870 E(VDW )=1.345 E(ELEC)=-59.054 | ------------------------------------------------------------------------------- --------------- step= 192 at 0.38400 ps -------------------------------- | E(kin)+E(total)=-14.358 E(kin)=15.245 temperature=269.180 | | Etotal =-29.603 grad(E)=28.125 E(BOND)=11.128 E(ANGL)=10.803 | | E(DIHE)=0.896 E(IMPR)=4.269 E(VDW )=1.710 E(ELEC)=-58.409 | ------------------------------------------------------------------------------- --------------- step= 193 at 0.38600 ps -------------------------------- | E(kin)+E(total)=-14.236 E(kin)=15.443 temperature=272.678 | | Etotal =-29.679 grad(E)=26.544 E(BOND)=10.570 E(ANGL)=10.963 | | E(DIHE)=0.984 E(IMPR)=3.724 E(VDW )=2.159 E(ELEC)=-58.079 | ------------------------------------------------------------------------------- --------------- step= 194 at 0.38800 ps -------------------------------- | E(kin)+E(total)=-14.389 E(kin)=17.116 temperature=302.218 | | Etotal =-31.505 grad(E)=23.594 E(BOND)=7.439 E(ANGL)=12.210 | | E(DIHE)=1.073 E(IMPR)=3.300 E(VDW )=2.713 E(ELEC)=-58.239 | ------------------------------------------------------------------------------- --------------- step= 195 at 0.39000 ps -------------------------------- | E(kin)+E(total)=-14.401 E(kin)=17.442 temperature=307.973 | | Etotal =-31.843 grad(E)=24.241 E(BOND)=5.511 E(ANGL)=14.164 | | E(DIHE)=1.171 E(IMPR)=2.829 E(VDW )=3.157 E(ELEC)=-58.675 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-14.343 E(kin)=16.376 temperature=289.156 | | Etotal =-30.720 grad(E)=25.825 E(BOND)=8.786 E(ANGL)=11.990 | | E(DIHE)=0.981 E(IMPR)=3.798 E(VDW )=2.217 E(ELEC)=-58.491 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.059 E(kin)=0.883 temperature=15.596 | | Etotal =0.924 grad(E)=1.669 E(BOND)=2.072 E(ANGL)=1.206 | | E(DIHE)=0.136 E(IMPR)=0.716 E(VDW )=0.656 E(ELEC)=0.344 | ------------------------------------------------------------------------------- --------------- averages for last 195 steps ----------------------------- | E(kin)+E(total)=-14.584 E(kin)=16.502 temperature=291.384 | | Etotal =-31.087 grad(E)=24.644 E(BOND)=6.742 E(ANGL)=11.493 | | E(DIHE)=2.553 E(IMPR)=4.103 E(VDW )=-0.238 E(ELEC)=-55.740 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 195 steps ----------------------- | E(kin)+E(total)=1.366 E(kin)=2.590 temperature=45.726 | | Etotal =2.652 grad(E)=3.059 E(BOND)=1.890 E(ANGL)=2.250 | | E(DIHE)=1.198 E(IMPR)=1.389 E(VDW )=1.457 E(ELEC)=2.631 | ------------------------------------------------------------------------------- --------------- step= 196 at 0.39200 ps -------------------------------- | E(kin)+E(total)=-14.152 E(kin)=16.390 temperature=289.390 | | Etotal =-30.542 grad(E)=27.660 E(BOND)=5.951 E(ANGL)=15.911 | | E(DIHE)=1.261 E(IMPR)=2.182 E(VDW )=3.183 E(ELEC)=-59.030 | ------------------------------------------------------------------------------- --------------- step= 197 at 0.39400 ps -------------------------------- | E(kin)+E(total)=-14.283 E(kin)=16.910 temperature=298.582 | | Etotal =-31.193 grad(E)=27.277 E(BOND)=6.028 E(ANGL)=16.290 | | E(DIHE)=1.327 E(IMPR)=1.613 E(VDW )=2.745 E(ELEC)=-59.195 | ------------------------------------------------------------------------------- --------------- step= 198 at 0.39600 ps -------------------------------- | E(kin)+E(total)=-14.181 E(kin)=18.541 temperature=327.374 | | Etotal =-32.722 grad(E)=25.034 E(BOND)=6.109 E(ANGL)=15.263 | | E(DIHE)=1.358 E(IMPR)=1.730 E(VDW )=2.151 E(ELEC)=-59.333 | ------------------------------------------------------------------------------- --------------- step= 199 at 0.39800 ps -------------------------------- | E(kin)+E(total)=-14.574 E(kin)=20.666 temperature=364.903 | | Etotal =-35.241 grad(E)=20.842 E(BOND)=4.385 E(ANGL)=13.815 | | E(DIHE)=1.351 E(IMPR)=2.904 E(VDW )=1.789 E(ELEC)=-59.485 | ------------------------------------------------------------------------------- --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14.641 E(kin)=19.515 temperature=344.569 | | Etotal =-34.155 grad(E)=20.439 E(BOND)=4.504 E(ANGL)=13.093 | | E(DIHE)=1.304 E(IMPR)=4.685 E(VDW )=1.710 E(ELEC)=-59.452 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-14.366 E(kin)=18.404 temperature=324.964 | | Etotal =-32.771 grad(E)=24.250 E(BOND)=5.395 E(ANGL)=14.874 | | E(DIHE)=1.320 E(IMPR)=2.623 E(VDW )=2.316 E(ELEC)=-59.299 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.203 E(kin)=1.591 temperature=28.096 | | Etotal =1.759 grad(E)=3.084 E(BOND)=0.779 E(ANGL)=1.227 | | E(DIHE)=0.035 E(IMPR)=1.126 E(VDW )=0.567 E(ELEC)=0.169 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14.579 E(kin)=16.550 temperature=292.223 | | Etotal =-31.129 grad(E)=24.635 E(BOND)=6.708 E(ANGL)=11.578 | | E(DIHE)=2.522 E(IMPR)=4.066 E(VDW )=-0.174 E(ELEC)=-55.829 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1.350 E(kin)=2.587 temperature=45.670 | | Etotal =2.646 grad(E)=3.061 E(BOND)=1.882 E(ANGL)=2.291 | | E(DIHE)=1.198 E(IMPR)=1.402 E(VDW )=1.495 E(ELEC)=2.656 | ------------------------------------------------------------------------------- --------------- step= 201 at 0.40200 ps -------------------------------- | E(kin)+E(total)=-14.364 E(kin)=15.770 temperature=278.456 | | Etotal =-30.134 grad(E)=25.987 E(BOND)=6.852 E(ANGL)=13.423 | | E(DIHE)=1.213 E(IMPR)=6.094 E(VDW )=1.390 E(ELEC)=-59.108 | ------------------------------------------------------------------------------- --------------- step= 202 at 0.40400 ps -------------------------------- | E(kin)+E(total)=-14.399 E(kin)=14.174 temperature=250.271 | | Etotal =-28.573 grad(E)=29.395 E(BOND)=8.242 E(ANGL)=13.581 | | E(DIHE)=1.084 E(IMPR)=6.599 E(VDW )=0.317 E(ELEC)=-58.396 | ------------------------------------------------------------------------------- --------------- step= 203 at 0.40600 ps -------------------------------- | E(kin)+E(total)=-14.251 E(kin)=15.894 temperature=280.635 | | Etotal =-30.145 grad(E)=28.285 E(BOND)=7.866 E(ANGL)=12.892 | | E(DIHE)=0.934 E(IMPR)=6.513 E(VDW )=-0.977 E(ELEC)=-57.372 | ------------------------------------------------------------------------------- --------------- step= 204 at 0.40800 ps -------------------------------- | E(kin)+E(total)=-14.617 E(kin)=20.077 temperature=354.494 | | Etotal =-34.694 grad(E)=21.341 E(BOND)=4.345 E(ANGL)=11.967 | | E(DIHE)=0.782 E(IMPR)=6.341 E(VDW )=-1.840 E(ELEC)=-56.289 | ------------------------------------------------------------------------------- --------------- step= 205 at 0.41000 ps -------------------------------- | E(kin)+E(total)=-14.637 E(kin)=21.464 temperature=378.988 | | Etotal =-36.101 grad(E)=18.205 E(BOND)=3.364 E(ANGL)=11.412 | | E(DIHE)=0.640 E(IMPR)=6.102 E(VDW )=-2.308 E(ELEC)=-55.312 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-14.454 E(kin)=17.476 temperature=308.569 | | Etotal =-31.929 grad(E)=24.643 E(BOND)=6.134 E(ANGL)=12.655 | | E(DIHE)=0.931 E(IMPR)=6.330 E(VDW )=-0.684 E(ELEC)=-57.295 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.150 E(kin)=2.792 temperature=49.303 | | Etotal =2.923 grad(E)=4.243 E(BOND)=1.941 E(ANGL)=0.839 | | E(DIHE)=0.205 E(IMPR)=0.207 E(VDW )=1.368 E(ELEC)=1.375 | ------------------------------------------------------------------------------- --------------- averages for last 205 steps ----------------------------- | E(kin)+E(total)=-14.576 E(kin)=16.573 temperature=292.622 | | Etotal =-31.148 grad(E)=24.635 E(BOND)=6.694 E(ANGL)=11.604 | | E(DIHE)=2.483 E(IMPR)=4.121 E(VDW )=-0.187 E(ELEC)=-55.865 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 205 steps ----------------------- | E(kin)+E(total)=1.333 E(kin)=2.596 temperature=45.832 | | Etotal =2.656 grad(E)=3.095 E(BOND)=1.885 E(ANGL)=2.273 | | E(DIHE)=1.209 E(IMPR)=1.428 E(VDW )=1.494 E(ELEC)=2.642 | ------------------------------------------------------------------------------- --------------- step= 206 at 0.41200 ps -------------------------------- | E(kin)+E(total)=-14.553 E(kin)=19.530 temperature=344.843 | | Etotal =-34.084 grad(E)=23.863 E(BOND)=5.691 E(ANGL)=11.145 | | E(DIHE)=0.520 E(IMPR)=5.529 E(VDW )=-2.598 E(ELEC)=-54.370 | ------------------------------------------------------------------------------- --------------- step= 207 at 0.41400 ps -------------------------------- | E(kin)+E(total)=-14.585 E(kin)=17.543 temperature=309.747 | | Etotal =-32.128 grad(E)=28.561 E(BOND)=8.369 E(ANGL)=10.645 | | E(DIHE)=0.430 E(IMPR)=4.615 E(VDW )=-2.826 E(ELEC)=-53.360 | ------------------------------------------------------------------------------- --------------- step= 208 at 0.41600 ps -------------------------------- | E(kin)+E(total)=-14.509 E(kin)=17.929 temperature=316.573 | | Etotal =-32.438 grad(E)=28.490 E(BOND)=8.970 E(ANGL)=9.857 | | E(DIHE)=0.368 E(IMPR)=3.800 E(VDW )=-3.019 E(ELEC)=-52.413 | ------------------------------------------------------------------------------- --------------- step= 209 at 0.41800 ps -------------------------------- | E(kin)+E(total)=-15.096 E(kin)=20.877 temperature=368.617 | | Etotal =-35.972 grad(E)=22.575 E(BOND)=5.663 E(ANGL)=9.236 | | E(DIHE)=0.329 E(IMPR)=3.660 E(VDW )=-3.177 E(ELEC)=-51.682 | ------------------------------------------------------------------------------- --------------- step= 210 at 0.42000 ps -------------------------------- | E(kin)+E(total)=-15.099 E(kin)=20.717 temperature=365.792 | | Etotal =-35.816 grad(E)=20.610 E(BOND)=4.928 E(ANGL)=8.942 | | E(DIHE)=0.305 E(IMPR)=4.342 E(VDW )=-3.291 E(ELEC)=-51.043 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-14.769 E(kin)=19.319 temperature=341.115 | | Etotal =-34.088 grad(E)=24.820 E(BOND)=6.724 E(ANGL)=9.965 | | E(DIHE)=0.390 E(IMPR)=4.389 E(VDW )=-2.982 E(ELEC)=-52.574 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.270 E(kin)=1.379 temperature=24.353 | | Etotal =1.619 grad(E)=3.198 E(BOND)=1.623 E(ANGL)=0.830 | | E(DIHE)=0.077 E(IMPR)=0.668 E(VDW )=0.247 E(ELEC)=1.184 | ------------------------------------------------------------------------------- --------------- averages for last 210 steps ----------------------------- | E(kin)+E(total)=-14.580 E(kin)=16.638 temperature=293.776 | | Etotal =-31.218 grad(E)=24.639 E(BOND)=6.695 E(ANGL)=11.565 | | E(DIHE)=2.433 E(IMPR)=4.127 E(VDW )=-0.253 E(ELEC)=-55.786 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 210 steps ----------------------- | E(kin)+E(total)=1.318 E(kin)=2.607 temperature=46.036 | | Etotal =2.674 grad(E)=3.097 E(BOND)=1.879 E(ANGL)=2.263 | | E(DIHE)=1.237 E(IMPR)=1.416 E(VDW )=1.537 E(ELEC)=2.665 | ------------------------------------------------------------------------------- --------------- step= 211 at 0.42200 ps -------------------------------- | E(kin)+E(total)=-15.079 E(kin)=17.684 temperature=312.249 | | Etotal =-32.763 grad(E)=25.502 E(BOND)=6.528 E(ANGL)=8.695 | | E(DIHE)=0.292 E(IMPR)=5.310 E(VDW )=-3.341 E(ELEC)=-50.246 | ------------------------------------------------------------------------------- --------------- step= 212 at 0.42400 ps -------------------------------- | E(kin)+E(total)=-14.964 E(kin)=14.732 temperature=260.114 | | Etotal =-29.696 grad(E)=30.551 E(BOND)=8.692 E(ANGL)=8.213 | | E(DIHE)=0.291 E(IMPR)=5.722 E(VDW )=-3.300 E(ELEC)=-49.314 | ------------------------------------------------------------------------------- --------------- step= 213 at 0.42600 ps -------------------------------- | E(kin)+E(total)=-14.729 E(kin)=15.208 temperature=268.523 | | Etotal =-29.937 grad(E)=30.697 E(BOND)=8.939 E(ANGL)=7.422 | | E(DIHE)=0.306 E(IMPR)=5.227 E(VDW )=-3.151 E(ELEC)=-48.679 | ------------------------------------------------------------------------------- --------------- step= 214 at 0.42800 ps -------------------------------- | E(kin)+E(total)=-15.294 E(kin)=19.977 temperature=352.735 | | Etotal =-35.272 grad(E)=22.869 E(BOND)=4.969 E(ANGL)=6.698 | | E(DIHE)=0.337 E(IMPR)=4.346 E(VDW )=-2.905 E(ELEC)=-48.716 | ------------------------------------------------------------------------------- --------------- step= 215 at 0.43000 ps -------------------------------- | E(kin)+E(total)=-15.258 E(kin)=22.038 temperature=389.130 | | Etotal =-37.296 grad(E)=16.782 E(BOND)=3.491 E(ANGL)=6.840 | | E(DIHE)=0.386 E(IMPR)=3.859 E(VDW )=-2.585 E(ELEC)=-49.288 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-15.065 E(kin)=17.928 temperature=316.550 | | Etotal =-32.993 grad(E)=25.280 E(BOND)=6.524 E(ANGL)=7.573 | | E(DIHE)=0.323 E(IMPR)=4.893 E(VDW )=-3.056 E(ELEC)=-49.249 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.206 E(kin)=2.785 temperature=49.168 | | Etotal =2.966 grad(E)=5.200 E(BOND)=2.105 E(ANGL)=0.774 | | E(DIHE)=0.036 E(IMPR)=0.684 E(VDW )=0.281 E(ELEC)=0.567 | ------------------------------------------------------------------------------- --------------- averages for last 215 steps ----------------------------- | E(kin)+E(total)=-14.592 E(kin)=16.668 temperature=294.306 | | Etotal =-31.260 grad(E)=24.654 E(BOND)=6.691 E(ANGL)=11.472 | | E(DIHE)=2.384 E(IMPR)=4.145 E(VDW )=-0.318 E(ELEC)=-55.634 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 215 steps ----------------------- | E(kin)+E(total)=1.305 E(kin)=2.619 temperature=46.239 | | Etotal =2.694 grad(E)=3.164 E(BOND)=1.885 E(ANGL)=2.319 | | E(DIHE)=1.263 E(IMPR)=1.408 E(VDW )=1.577 E(ELEC)=2.813 | ------------------------------------------------------------------------------- --------------- step= 216 at 0.43200 ps -------------------------------- | E(kin)+E(total)=-15.390 E(kin)=20.224 temperature=357.100 | | Etotal =-35.614 grad(E)=21.030 E(BOND)=4.072 E(ANGL)=8.140 | | E(DIHE)=0.444 E(IMPR)=3.928 E(VDW )=-2.225 E(ELEC)=-49.974 | ------------------------------------------------------------------------------- --------------- step= 217 at 0.43400 ps -------------------------------- | E(kin)+E(total)=-15.293 E(kin)=15.995 temperature=282.429 | | Etotal =-31.289 grad(E)=28.392 E(BOND)=6.588 E(ANGL)=9.931 | | E(DIHE)=0.501 E(IMPR)=4.175 E(VDW )=-1.880 E(ELEC)=-50.604 | ------------------------------------------------------------------------------- --------------- step= 218 at 0.43600 ps -------------------------------- | E(kin)+E(total)=-15.022 E(kin)=13.294 temperature=234.723 | | Etotal =-28.316 grad(E)=30.226 E(BOND)=8.303 E(ANGL)=11.439 | | E(DIHE)=0.551 E(IMPR)=4.364 E(VDW )=-1.604 E(ELEC)=-51.369 | ------------------------------------------------------------------------------- --------------- step= 219 at 0.43800 ps -------------------------------- | E(kin)+E(total)=-15.442 E(kin)=14.875 temperature=262.639 | | Etotal =-30.316 grad(E)=24.607 E(BOND)=5.801 E(ANGL)=12.537 | | E(DIHE)=0.602 E(IMPR)=4.523 E(VDW )=-1.407 E(ELEC)=-52.372 | ------------------------------------------------------------------------------- --------------- step= 220 at 0.44000 ps -------------------------------- | E(kin)+E(total)=-15.181 E(kin)=15.908 temperature=280.878 | | Etotal =-31.088 grad(E)=21.573 E(BOND)=5.018 E(ANGL)=13.213 | | E(DIHE)=0.672 E(IMPR)=4.620 E(VDW )=-1.271 E(ELEC)=-53.339 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-15.266 E(kin)=16.059 temperature=283.554 | | Etotal =-31.325 grad(E)=25.165 E(BOND)=5.956 E(ANGL)=11.052 | | E(DIHE)=0.554 E(IMPR)=4.322 E(VDW )=-1.677 E(ELEC)=-51.531 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.151 E(kin)=2.299 temperature=40.594 | | Etotal =2.389 grad(E)=3.642 E(BOND)=1.440 E(ANGL)=1.831 | | E(DIHE)=0.079 E(IMPR)=0.248 E(VDW )=0.342 E(ELEC)=1.207 | ------------------------------------------------------------------------------- --------------- averages for last 220 steps ----------------------------- | E(kin)+E(total)=-14.607 E(kin)=16.654 temperature=294.062 | | Etotal =-31.261 grad(E)=24.666 E(BOND)=6.674 E(ANGL)=11.463 | | E(DIHE)=2.343 E(IMPR)=4.149 E(VDW )=-0.349 E(ELEC)=-55.541 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 220 steps ----------------------- | E(kin)+E(total)=1.295 E(kin)=2.613 temperature=46.146 | | Etotal =2.688 grad(E)=3.176 E(BOND)=1.879 E(ANGL)=2.310 | | E(DIHE)=1.278 E(IMPR)=1.392 E(VDW )=1.573 E(ELEC)=2.853 | ------------------------------------------------------------------------------- --------------- step= 221 at 0.44200 ps -------------------------------- | E(kin)+E(total)=-15.171 E(kin)=16.210 temperature=286.215 | | Etotal =-31.381 grad(E)=24.250 E(BOND)=5.358 E(ANGL)=13.000 | | E(DIHE)=0.773 E(IMPR)=4.507 E(VDW )=-1.182 E(ELEC)=-53.836 | ------------------------------------------------------------------------------- --------------- step= 222 at 0.44400 ps -------------------------------- | E(kin)+E(total)=-14.970 E(kin)=16.108 temperature=284.410 | | Etotal =-31.078 grad(E)=28.162 E(BOND)=7.063 E(ANGL)=11.709 | | E(DIHE)=0.916 E(IMPR)=4.072 E(VDW )=-1.117 E(ELEC)=-53.722 | ------------------------------------------------------------------------------- --------------- step= 223 at 0.44600 ps -------------------------------- | E(kin)+E(total)=-14.753 E(kin)=17.853 temperature=315.221 | | Etotal =-32.605 grad(E)=28.106 E(BOND)=7.470 E(ANGL)=9.969 | | E(DIHE)=1.107 E(IMPR)=3.318 E(VDW )=-1.058 E(ELEC)=-53.412 | ------------------------------------------------------------------------------- --------------- step= 224 at 0.44800 ps -------------------------------- | E(kin)+E(total)=-15.342 E(kin)=22.277 temperature=393.348 | | Etotal =-37.619 grad(E)=22.017 E(BOND)=4.285 E(ANGL)=8.734 | | E(DIHE)=1.350 E(IMPR)=2.486 E(VDW )=-1.029 E(ELEC)=-53.446 | ------------------------------------------------------------------------------- --------------- step= 225 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-15.384 E(kin)=23.583 temperature=416.405 | | Etotal =-38.967 grad(E)=17.135 E(BOND)=3.528 E(ANGL)=8.588 | | E(DIHE)=1.621 E(IMPR)=2.148 E(VDW )=-1.021 E(ELEC)=-53.831 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-15.124 E(kin)=19.206 temperature=339.120 | | Etotal =-34.330 grad(E)=23.934 E(BOND)=5.541 E(ANGL)=10.400 | | E(DIHE)=1.153 E(IMPR)=3.306 E(VDW )=-1.081 E(ELEC)=-53.649 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.236 E(kin)=3.131 temperature=55.276 | | Etotal =3.304 grad(E)=4.130 E(BOND)=1.530 E(ANGL)=1.716 | | E(DIHE)=0.303 E(IMPR)=0.899 E(VDW )=0.061 E(ELEC)=0.185 | ------------------------------------------------------------------------------- --------------- averages for last 225 steps ----------------------------- | E(kin)+E(total)=-14.619 E(kin)=16.711 temperature=295.063 | | Etotal =-31.329 grad(E)=24.649 E(BOND)=6.649 E(ANGL)=11.439 | | E(DIHE)=2.316 E(IMPR)=4.130 E(VDW )=-0.366 E(ELEC)=-55.499 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 225 steps ----------------------- | E(kin)+E(total)=1.283 E(kin)=2.653 temperature=46.842 | | Etotal =2.741 grad(E)=3.202 E(BOND)=1.880 E(ANGL)=2.304 | | E(DIHE)=1.277 E(IMPR)=1.389 E(VDW )=1.560 E(ELEC)=2.835 | ------------------------------------------------------------------------------- --------------- step= 226 at 0.45200 ps -------------------------------- | E(kin)+E(total)=-15.711 E(kin)=21.142 temperature=373.303 | | Etotal =-36.853 grad(E)=18.409 E(BOND)=3.928 E(ANGL)=9.618 | | E(DIHE)=1.882 E(IMPR)=2.877 E(VDW )=-0.976 E(ELEC)=-54.183 | ------------------------------------------------------------------------------- --------------- step= 227 at 0.45400 ps -------------------------------- | E(kin)+E(total)=-15.506 E(kin)=15.527 temperature=274.161 | | Etotal =-31.033 grad(E)=25.773 E(BOND)=6.486 E(ANGL)=10.981 | | E(DIHE)=2.102 E(IMPR)=4.760 E(VDW )=-0.864 E(ELEC)=-54.498 | ------------------------------------------------------------------------------- --------------- step= 228 at 0.45600 ps -------------------------------- | E(kin)+E(total)=-15.241 E(kin)=11.777 temperature=207.946 | | Etotal =-27.018 grad(E)=29.218 E(BOND)=8.064 E(ANGL)=11.441 | | E(DIHE)=2.261 E(IMPR)=7.234 E(VDW )=-0.719 E(ELEC)=-55.300 | ------------------------------------------------------------------------------- --------------- step= 229 at 0.45800 ps -------------------------------- | E(kin)+E(total)=-15.566 E(kin)=13.128 temperature=231.794 | | Etotal =-28.693 grad(E)=25.668 E(BOND)=5.991 E(ANGL)=11.075 | | E(DIHE)=2.349 E(IMPR)=9.325 E(VDW )=-0.550 E(ELEC)=-56.882 | ------------------------------------------------------------------------------- --------------- step= 230 at 0.46000 ps -------------------------------- | E(kin)+E(total)=-15.302 E(kin)=15.304 temperature=270.226 | | Etotal =-30.606 grad(E)=21.949 E(BOND)=4.979 E(ANGL)=11.057 | | E(DIHE)=2.372 E(IMPR)=10.092 E(VDW )=-0.246 E(ELEC)=-58.859 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-15.465 E(kin)=15.376 temperature=271.486 | | Etotal =-30.841 grad(E)=24.203 E(BOND)=5.890 E(ANGL)=10.834 | | E(DIHE)=2.193 E(IMPR)=6.858 E(VDW )=-0.671 E(ELEC)=-55.945 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.173 E(kin)=3.203 temperature=56.548 | | Etotal =3.330 grad(E)=3.699 E(BOND)=1.398 E(ANGL)=0.629 | | E(DIHE)=0.182 E(IMPR)=2.718 E(VDW )=0.256 E(ELEC)=1.731 | ------------------------------------------------------------------------------- --------------- averages for last 230 steps ----------------------------- | E(kin)+E(total)=-14.637 E(kin)=16.682 temperature=294.550 | | Etotal =-31.319 grad(E)=24.640 E(BOND)=6.633 E(ANGL)=11.426 | | E(DIHE)=2.314 E(IMPR)=4.190 E(VDW )=-0.372 E(ELEC)=-55.509 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 230 steps ----------------------- | E(kin)+E(total)=1.275 E(kin)=2.673 temperature=47.199 | | Etotal =2.756 grad(E)=3.215 E(BOND)=1.874 E(ANGL)=2.283 | | E(DIHE)=1.263 E(IMPR)=1.485 E(VDW )=1.544 E(ELEC)=2.817 | ------------------------------------------------------------------------------- --------------- step= 231 at 0.46200 ps -------------------------------- | E(kin)+E(total)=-15.471 E(kin)=16.704 temperature=294.948 | | Etotal =-32.175 grad(E)=20.705 E(BOND)=4.360 E(ANGL)=12.035 | | E(DIHE)=2.349 E(IMPR)=9.255 E(VDW )=0.392 E(ELEC)=-60.566 | ------------------------------------------------------------------------------- --------------- step= 232 at 0.46400 ps -------------------------------- | E(kin)+E(total)=-15.081 E(kin)=15.223 temperature=268.788 | | Etotal =-30.304 grad(E)=24.945 E(BOND)=6.714 E(ANGL)=13.440 | | E(DIHE)=2.291 E(IMPR)=7.502 E(VDW )=1.470 E(ELEC)=-61.721 | ------------------------------------------------------------------------------- --------------- step= 233 at 0.46600 ps -------------------------------- | E(kin)+E(total)=-14.806 E(kin)=14.822 temperature=261.712 | | Etotal =-29.628 grad(E)=27.768 E(BOND)=8.009 E(ANGL)=14.191 | | E(DIHE)=2.199 E(IMPR)=5.786 E(VDW )=2.743 E(ELEC)=-62.555 | ------------------------------------------------------------------------------- --------------- step= 234 at 0.46800 ps -------------------------------- | E(kin)+E(total)=-15.149 E(kin)=18.068 temperature=319.022 | | Etotal =-33.216 grad(E)=25.104 E(BOND)=6.225 E(ANGL)=13.766 | | E(DIHE)=2.067 E(IMPR)=4.450 E(VDW )=3.629 E(ELEC)=-63.352 | ------------------------------------------------------------------------------- --------------- step= 235 at 0.47000 ps -------------------------------- | E(kin)+E(total)=-15.081 E(kin)=20.923 temperature=369.429 | | Etotal =-36.003 grad(E)=20.528 E(BOND)=5.732 E(ANGL)=13.009 | | E(DIHE)=1.886 E(IMPR)=3.385 E(VDW )=3.944 E(ELEC)=-63.960 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-15.117 E(kin)=17.148 temperature=302.780 | | Etotal =-32.265 grad(E)=23.810 E(BOND)=6.208 E(ANGL)=13.288 | | E(DIHE)=2.158 E(IMPR)=6.076 E(VDW )=2.435 E(ELEC)=-62.431 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.212 E(kin)=2.209 temperature=39.011 | | Etotal =2.267 grad(E)=2.794 E(BOND)=1.195 E(ANGL)=0.737 | | E(DIHE)=0.166 E(IMPR)=2.103 E(VDW )=1.334 E(ELEC)=1.199 | ------------------------------------------------------------------------------- --------------- averages for last 235 steps ----------------------------- | E(kin)+E(total)=-14.647 E(kin)=16.692 temperature=294.725 | | Etotal =-31.339 grad(E)=24.622 E(BOND)=6.624 E(ANGL)=11.466 | | E(DIHE)=2.310 E(IMPR)=4.230 E(VDW )=-0.312 E(ELEC)=-55.656 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 235 steps ----------------------- | E(kin)+E(total)=1.264 E(kin)=2.665 temperature=47.055 | | Etotal =2.750 grad(E)=3.208 E(BOND)=1.863 E(ANGL)=2.277 | | E(DIHE)=1.250 E(IMPR)=1.525 E(VDW )=1.592 E(ELEC)=2.965 | ------------------------------------------------------------------------------- --------------- step= 236 at 0.47200 ps -------------------------------- | E(kin)+E(total)=-15.516 E(kin)=21.751 temperature=384.053 | | Etotal =-37.267 grad(E)=18.008 E(BOND)=4.975 E(ANGL)=13.336 | | E(DIHE)=1.659 E(IMPR)=2.655 E(VDW )=4.116 E(ELEC)=-64.007 | ------------------------------------------------------------------------------- --------------- step= 237 at 0.47400 ps -------------------------------- | E(kin)+E(total)=-15.243 E(kin)=18.287 temperature=322.900 | | Etotal =-33.530 grad(E)=24.272 E(BOND)=6.871 E(ANGL)=14.877 | | E(DIHE)=1.410 E(IMPR)=2.546 E(VDW )=4.428 E(ELEC)=-63.662 | ------------------------------------------------------------------------------- --------------- step= 238 at 0.47600 ps -------------------------------- | E(kin)+E(total)=-15.159 E(kin)=15.110 temperature=266.798 | | Etotal =-30.269 grad(E)=28.169 E(BOND)=7.823 E(ANGL)=16.390 | | E(DIHE)=1.176 E(IMPR)=3.270 E(VDW )=4.702 E(ELEC)=-63.629 | ------------------------------------------------------------------------------- --------------- step= 239 at 0.47800 ps -------------------------------- | E(kin)+E(total)=-15.409 E(kin)=14.964 temperature=264.224 | | Etotal =-30.374 grad(E)=26.199 E(BOND)=6.287 E(ANGL)=17.226 | | E(DIHE)=0.975 E(IMPR)=4.673 E(VDW )=4.661 E(ELEC)=-64.197 | ------------------------------------------------------------------------------- --------------- step= 240 at 0.48000 ps -------------------------------- | E(kin)+E(total)=-15.230 E(kin)=15.636 temperature=276.080 | | Etotal =-30.866 grad(E)=23.001 E(BOND)=4.938 E(ANGL)=17.981 | | E(DIHE)=0.806 E(IMPR)=5.979 E(VDW )=4.263 E(ELEC)=-64.833 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-15.311 E(kin)=17.150 temperature=302.811 | | Etotal =-32.461 grad(E)=23.930 E(BOND)=6.179 E(ANGL)=15.962 | | E(DIHE)=1.205 E(IMPR)=3.825 E(VDW )=4.434 E(ELEC)=-64.066 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.131 E(kin)=2.596 temperature=45.835 | | Etotal =2.681 grad(E)=3.440 E(BOND)=1.112 E(ANGL)=1.669 | | E(DIHE)=0.304 E(IMPR)=1.317 E(VDW )=0.225 E(ELEC)=0.439 | ------------------------------------------------------------------------------- --------------- averages for last 240 steps ----------------------------- | E(kin)+E(total)=-14.661 E(kin)=16.701 temperature=294.894 | | Etotal =-31.362 grad(E)=24.608 E(BOND)=6.614 E(ANGL)=11.559 | | E(DIHE)=2.287 E(IMPR)=4.221 E(VDW )=-0.214 E(ELEC)=-55.831 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 240 steps ----------------------- | E(kin)+E(total)=1.254 E(kin)=2.664 temperature=47.044 | | Etotal =2.753 grad(E)=3.215 E(BOND)=1.852 E(ANGL)=2.355 | | E(DIHE)=1.248 E(IMPR)=1.523 E(VDW )=1.715 E(ELEC)=3.171 | ------------------------------------------------------------------------------- --------------- step= 241 at 0.48200 ps -------------------------------- | E(kin)+E(total)=-15.452 E(kin)=16.473 temperature=290.859 | | Etotal =-31.925 grad(E)=20.961 E(BOND)=3.647 E(ANGL)=18.710 | | E(DIHE)=0.655 E(IMPR)=6.273 E(VDW )=3.558 E(ELEC)=-64.768 | ------------------------------------------------------------------------------- --------------- step= 242 at 0.48400 ps -------------------------------- | E(kin)+E(total)=-15.024 E(kin)=15.656 temperature=276.442 | | Etotal =-30.681 grad(E)=24.142 E(BOND)=5.963 E(ANGL)=18.539 | | E(DIHE)=0.501 E(IMPR)=5.497 E(VDW )=2.625 E(ELEC)=-63.806 | ------------------------------------------------------------------------------- --------------- step= 243 at 0.48600 ps -------------------------------- | E(kin)+E(total)=-15.108 E(kin)=16.767 temperature=296.056 | | Etotal =-31.875 grad(E)=25.544 E(BOND)=6.928 E(ANGL)=17.224 | | E(DIHE)=0.343 E(IMPR)=4.493 E(VDW )=1.594 E(ELEC)=-62.457 | ------------------------------------------------------------------------------- --------------- step= 244 at 0.48800 ps -------------------------------- | E(kin)+E(total)=-15.292 E(kin)=18.921 temperature=334.087 | | Etotal =-34.213 grad(E)=23.516 E(BOND)=6.808 E(ANGL)=15.315 | | E(DIHE)=0.208 E(IMPR)=4.100 E(VDW )=0.570 E(ELEC)=-61.214 | ------------------------------------------------------------------------------- --------------- step= 245 at 0.49000 ps -------------------------------- | E(kin)+E(total)=-15.087 E(kin)=19.848 temperature=350.456 | | Etotal =-34.935 grad(E)=21.506 E(BOND)=7.362 E(ANGL)=13.405 | | E(DIHE)=0.122 E(IMPR)=4.490 E(VDW )=-0.302 E(ELEC)=-60.012 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-15.193 E(kin)=17.533 temperature=309.580 | | Etotal =-32.726 grad(E)=23.134 E(BOND)=6.142 E(ANGL)=16.638 | | E(DIHE)=0.366 E(IMPR)=4.971 E(VDW )=1.609 E(ELEC)=-62.451 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.157 E(kin)=1.582 temperature=27.939 | | Etotal =1.590 grad(E)=1.694 E(BOND)=1.327 E(ANGL)=2.022 | | E(DIHE)=0.194 E(IMPR)=0.799 E(VDW )=1.383 E(ELEC)=1.714 | ------------------------------------------------------------------------------- --------------- averages for last 245 steps ----------------------------- | E(kin)+E(total)=-14.672 E(kin)=16.718 temperature=295.194 | | Etotal =-31.390 grad(E)=24.578 E(BOND)=6.605 E(ANGL)=11.663 | | E(DIHE)=2.248 E(IMPR)=4.237 E(VDW )=-0.176 E(ELEC)=-55.966 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 245 steps ----------------------- | E(kin)+E(total)=1.244 E(kin)=2.649 temperature=46.778 | | Etotal =2.741 grad(E)=3.198 E(BOND)=1.844 E(ANGL)=2.456 | | E(DIHE)=1.265 E(IMPR)=1.515 E(VDW )=1.728 E(ELEC)=3.284 | ------------------------------------------------------------------------------- --------------- step= 246 at 0.49200 ps -------------------------------- | E(kin)+E(total)=-15.508 E(kin)=20.881 temperature=368.691 | | Etotal =-36.389 grad(E)=21.279 E(BOND)=5.934 E(ANGL)=11.934 | | E(DIHE)=0.081 E(IMPR)=5.211 E(VDW )=-0.912 E(ELEC)=-58.637 | ------------------------------------------------------------------------------- --------------- step= 247 at 0.49400 ps -------------------------------- | E(kin)+E(total)=-15.308 E(kin)=20.273 temperature=357.965 | | Etotal =-35.582 grad(E)=24.861 E(BOND)=6.124 E(ANGL)=11.204 | | E(DIHE)=0.074 E(IMPR)=5.800 E(VDW )=-1.312 E(ELEC)=-57.471 | ------------------------------------------------------------------------------- --------------- step= 248 at 0.49600 ps -------------------------------- | E(kin)+E(total)=-15.619 E(kin)=20.524 temperature=362.397 | | Etotal =-36.143 grad(E)=24.169 E(BOND)=5.012 E(ANGL)=11.274 | | E(DIHE)=0.108 E(IMPR)=6.246 E(VDW )=-1.634 E(ELEC)=-57.150 | ------------------------------------------------------------------------------- --------------- step= 249 at 0.49800 ps -------------------------------- | E(kin)+E(total)=-15.845 E(kin)=20.477 temperature=361.562 | | Etotal =-36.322 grad(E)=21.673 E(BOND)=4.064 E(ANGL)=12.122 | | E(DIHE)=0.212 E(IMPR)=6.832 E(VDW )=-1.934 E(ELEC)=-57.618 | ------------------------------------------------------------------------------- --------------- step= 250 at 0.50000 ps -------------------------------- | E(kin)+E(total)=-15.775 E(kin)=19.312 temperature=340.993 | | Etotal =-35.087 grad(E)=21.986 E(BOND)=3.816 E(ANGL)=13.432 | | E(DIHE)=0.379 E(IMPR)=7.577 E(VDW )=-2.176 E(ELEC)=-58.114 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-15.611 E(kin)=20.294 temperature=358.322 | | Etotal =-35.905 grad(E)=22.794 E(BOND)=4.990 E(ANGL)=11.993 | | E(DIHE)=0.171 E(IMPR)=6.333 E(VDW )=-1.593 E(ELEC)=-57.798 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.192 E(kin)=0.528 temperature=9.328 | | Etotal =0.498 grad(E)=1.440 E(BOND)=0.940 E(ANGL)=0.804 | | E(DIHE)=0.115 E(IMPR)=0.818 E(VDW )=0.447 E(ELEC)=0.522 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-14.691 E(kin)=16.790 temperature=296.456 | | Etotal =-31.480 grad(E)=24.542 E(BOND)=6.572 E(ANGL)=11.670 | | E(DIHE)=2.207 E(IMPR)=4.279 E(VDW )=-0.205 E(ELEC)=-56.003 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=1.239 E(kin)=2.671 temperature=47.163 | | Etotal =2.787 grad(E)=3.182 E(BOND)=1.844 E(ANGL)=2.434 | | E(DIHE)=1.285 E(IMPR)=1.533 E(VDW )=1.724 E(ELEC)=3.262 | ------------------------------------------------------------------------------- --------------- step= 251 at 0.50200 ps -------------------------------- | E(kin)+E(total)=-16.142 E(kin)=18.503 temperature=326.704 | | Etotal =-34.645 grad(E)=22.239 E(BOND)=2.805 E(ANGL)=14.246 | | E(DIHE)=0.548 E(IMPR)=8.105 E(VDW )=-2.312 E(ELEC)=-58.038 | ------------------------------------------------------------------------------- --------------- step= 252 at 0.50400 ps -------------------------------- | E(kin)+E(total)=-15.823 E(kin)=16.918 temperature=298.714 | | Etotal =-32.741 grad(E)=23.685 E(BOND)=4.601 E(ANGL)=13.804 | | E(DIHE)=0.685 E(IMPR)=8.032 E(VDW )=-2.334 E(ELEC)=-57.529 | ------------------------------------------------------------------------------- --------------- step= 253 at 0.50600 ps -------------------------------- | E(kin)+E(total)=-16.136 E(kin)=17.613 temperature=310.989 | | Etotal =-33.748 grad(E)=22.290 E(BOND)=4.831 E(ANGL)=12.607 | | E(DIHE)=0.808 E(IMPR)=7.319 E(VDW )=-2.260 E(ELEC)=-57.052 | ------------------------------------------------------------------------------- --------------- step= 254 at 0.50800 ps -------------------------------- | E(kin)+E(total)=-16.286 E(kin)=18.184 temperature=321.065 | | Etotal =-34.470 grad(E)=20.120 E(BOND)=5.258 E(ANGL)=11.709 | | E(DIHE)=0.956 E(IMPR)=6.397 E(VDW )=-2.138 E(ELEC)=-56.652 | ------------------------------------------------------------------------------- --------------- step= 255 at 0.51000 ps -------------------------------- | E(kin)+E(total)=-16.159 E(kin)=16.710 temperature=295.050 | | Etotal =-32.869 grad(E)=19.306 E(BOND)=6.411 E(ANGL)=11.612 | | E(DIHE)=1.147 E(IMPR)=5.951 E(VDW )=-2.023 E(ELEC)=-55.967 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-16.109 E(kin)=17.585 temperature=310.504 | | Etotal =-33.695 grad(E)=21.528 E(BOND)=4.781 E(ANGL)=12.795 | | E(DIHE)=0.829 E(IMPR)=7.161 E(VDW )=-2.213 E(ELEC)=-57.048 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.153 E(kin)=0.695 temperature=12.264 | | Etotal =0.787 grad(E)=1.591 E(BOND)=1.168 E(ANGL)=1.071 | | E(DIHE)=0.209 E(IMPR)=0.863 E(VDW )=0.117 E(ELEC)=0.712 | ------------------------------------------------------------------------------- --------------- averages for last 255 steps ----------------------------- | E(kin)+E(total)=-14.718 E(kin)=16.805 temperature=296.732 | | Etotal =-31.524 grad(E)=24.483 E(BOND)=6.537 E(ANGL)=11.692 | | E(DIHE)=2.179 E(IMPR)=4.335 E(VDW )=-0.244 E(ELEC)=-56.023 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 255 steps ----------------------- | E(kin)+E(total)=1.242 E(kin)=2.649 temperature=46.770 | | Etotal =2.779 grad(E)=3.186 E(BOND)=1.850 E(ANGL)=2.420 | | E(DIHE)=1.287 E(IMPR)=1.574 E(VDW )=1.729 E(ELEC)=3.235 | ------------------------------------------------------------------------------- --------------- step= 256 at 0.51200 ps -------------------------------- | E(kin)+E(total)=-16.285 E(kin)=14.446 temperature=255.068 | | Etotal =-30.731 grad(E)=21.620 E(BOND)=6.496 E(ANGL)=11.910 | | E(DIHE)=1.372 E(IMPR)=6.269 E(VDW )=-1.935 E(ELEC)=-54.842 | ------------------------------------------------------------------------------- --------------- step= 257 at 0.51400 ps -------------------------------- | E(kin)+E(total)=-15.814 E(kin)=12.003 temperature=211.928 | | Etotal =-27.816 grad(E)=26.466 E(BOND)=7.629 E(ANGL)=11.751 | | E(DIHE)=1.590 E(IMPR)=6.818 E(VDW )=-1.878 E(ELEC)=-53.727 | ------------------------------------------------------------------------------- --------------- step= 258 at 0.51600 ps -------------------------------- | E(kin)+E(total)=-16.030 E(kin)=12.999 temperature=229.526 | | Etotal =-29.029 grad(E)=25.349 E(BOND)=6.293 E(ANGL)=11.253 | | E(DIHE)=1.768 E(IMPR)=6.708 E(VDW )=-1.879 E(ELEC)=-53.171 | ------------------------------------------------------------------------------- --------------- step= 259 at 0.51800 ps -------------------------------- | E(kin)+E(total)=-15.884 E(kin)=14.406 temperature=254.361 | | Etotal =-30.289 grad(E)=22.588 E(BOND)=5.514 E(ANGL)=11.730 | | E(DIHE)=1.900 E(IMPR)=5.606 E(VDW )=-1.952 E(ELEC)=-53.088 | ------------------------------------------------------------------------------- --------------- step= 260 at 0.52000 ps -------------------------------- | E(kin)+E(total)=-15.672 E(kin)=14.713 temperature=259.793 | | Etotal =-30.385 grad(E)=21.158 E(BOND)=4.767 E(ANGL)=13.750 | | E(DIHE)=1.997 E(IMPR)=4.021 E(VDW )=-2.059 E(ELEC)=-52.861 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-15.937 E(kin)=13.713 temperature=242.135 | | Etotal =-29.650 grad(E)=23.436 E(BOND)=6.140 E(ANGL)=12.079 | | E(DIHE)=1.725 E(IMPR)=5.884 E(VDW )=-1.941 E(ELEC)=-53.538 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.209 E(kin)=1.044 temperature=18.439 | | Etotal =1.083 grad(E)=2.100 E(BOND)=0.964 E(ANGL)=0.864 | | E(DIHE)=0.223 E(IMPR)=1.024 E(VDW )=0.066 E(ELEC)=0.712 | ------------------------------------------------------------------------------- --------------- averages for last 260 steps ----------------------------- | E(kin)+E(total)=-14.742 E(kin)=16.746 temperature=295.682 | | Etotal =-31.488 grad(E)=24.463 E(BOND)=6.530 E(ANGL)=11.699 | | E(DIHE)=2.171 E(IMPR)=4.365 E(VDW )=-0.277 E(ELEC)=-55.976 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 260 steps ----------------------- | E(kin)+E(total)=1.242 E(kin)=2.661 temperature=46.991 | | Etotal =2.768 grad(E)=3.172 E(BOND)=1.838 E(ANGL)=2.400 | | E(DIHE)=1.277 E(IMPR)=1.579 E(VDW )=1.728 E(ELEC)=3.223 | ------------------------------------------------------------------------------- --------------- step= 261 at 0.52200 ps -------------------------------- | E(kin)+E(total)=-15.648 E(kin)=14.284 temperature=252.203 | | Etotal =-29.932 grad(E)=20.915 E(BOND)=3.888 E(ANGL)=15.683 | | E(DIHE)=2.068 E(IMPR)=2.756 E(VDW )=-2.150 E(ELEC)=-52.176 | ------------------------------------------------------------------------------- --------------- step= 262 at 0.52400 ps -------------------------------- | E(kin)+E(total)=-15.123 E(kin)=13.644 temperature=240.914 | | Etotal =-28.767 grad(E)=23.459 E(BOND)=5.234 E(ANGL)=15.319 | | E(DIHE)=2.124 E(IMPR)=2.215 E(VDW )=-2.202 E(ELEC)=-51.457 | ------------------------------------------------------------------------------- --------------- step= 263 at 0.52600 ps -------------------------------- | E(kin)+E(total)=-15.437 E(kin)=16.231 temperature=286.590 | | Etotal =-31.668 grad(E)=23.617 E(BOND)=4.691 E(ANGL)=12.692 | | E(DIHE)=2.177 E(IMPR)=2.234 E(VDW )=-2.237 E(ELEC)=-51.225 | ------------------------------------------------------------------------------- --------------- step= 264 at 0.52800 ps -------------------------------- | E(kin)+E(total)=-15.339 E(kin)=18.402 temperature=324.929 | | Etotal =-33.741 grad(E)=23.535 E(BOND)=5.271 E(ANGL)=10.011 | | E(DIHE)=2.230 E(IMPR)=2.427 E(VDW )=-2.297 E(ELEC)=-51.384 | ------------------------------------------------------------------------------- --------------- step= 265 at 0.53000 ps -------------------------------- | E(kin)+E(total)=-15.449 E(kin)=18.747 temperature=331.012 | | Etotal =-34.196 grad(E)=21.331 E(BOND)=5.254 E(ANGL)=9.434 | | E(DIHE)=2.276 E(IMPR)=2.658 E(VDW )=-2.379 E(ELEC)=-51.437 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-15.399 E(kin)=16.262 temperature=287.129 | | Etotal =-31.661 grad(E)=22.571 E(BOND)=4.868 E(ANGL)=12.628 | | E(DIHE)=2.175 E(IMPR)=2.458 E(VDW )=-2.253 E(ELEC)=-51.536 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.171 E(kin)=2.075 temperature=36.635 | | Etotal =2.103 grad(E)=1.191 E(BOND)=0.536 E(ANGL)=2.593 | | E(DIHE)=0.074 E(IMPR)=0.219 E(VDW )=0.079 E(ELEC)=0.330 | ------------------------------------------------------------------------------- --------------- averages for last 265 steps ----------------------------- | E(kin)+E(total)=-14.754 E(kin)=16.737 temperature=295.520 | | Etotal =-31.491 grad(E)=24.427 E(BOND)=6.498 E(ANGL)=11.717 | | E(DIHE)=2.171 E(IMPR)=4.329 E(VDW )=-0.314 E(ELEC)=-55.892 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 265 steps ----------------------- | E(kin)+E(total)=1.234 E(kin)=2.652 temperature=46.831 | | Etotal =2.757 grad(E)=3.157 E(BOND)=1.836 E(ANGL)=2.407 | | E(DIHE)=1.265 E(IMPR)=1.586 E(VDW )=1.733 E(ELEC)=3.250 | ------------------------------------------------------------------------------- --------------- step= 266 at 0.53200 ps -------------------------------- | E(kin)+E(total)=-15.469 E(kin)=16.273 temperature=287.338 | | Etotal =-31.742 grad(E)=22.184 E(BOND)=5.392 E(ANGL)=11.074 | | E(DIHE)=2.313 E(IMPR)=3.216 E(VDW )=-2.440 E(ELEC)=-51.298 | ------------------------------------------------------------------------------- --------------- step= 267 at 0.53400 ps -------------------------------- | E(kin)+E(total)=-14.994 E(kin)=12.629 temperature=222.998 | | Etotal =-27.623 grad(E)=25.841 E(BOND)=6.974 E(ANGL)=12.641 | | E(DIHE)=2.339 E(IMPR)=4.417 E(VDW )=-2.463 E(ELEC)=-51.532 | ------------------------------------------------------------------------------- --------------- step= 268 at 0.53600 ps -------------------------------- | E(kin)+E(total)=-15.310 E(kin)=12.508 temperature=220.850 | | Etotal =-27.818 grad(E)=24.098 E(BOND)=6.409 E(ANGL)=12.529 | | E(DIHE)=2.344 E(IMPR)=5.979 E(VDW )=-2.488 E(ELEC)=-52.591 | ------------------------------------------------------------------------------- --------------- step= 269 at 0.53800 ps -------------------------------- | E(kin)+E(total)=-14.955 E(kin)=13.106 temperature=231.419 | | Etotal =-28.062 grad(E)=23.950 E(BOND)=7.404 E(ANGL)=11.876 | | E(DIHE)=2.317 E(IMPR)=7.018 E(VDW )=-2.531 E(ELEC)=-54.145 | ------------------------------------------------------------------------------- --------------- step= 270 at 0.54000 ps -------------------------------- | E(kin)+E(total)=-14.934 E(kin)=14.700 temperature=259.562 | | Etotal =-29.635 grad(E)=24.699 E(BOND)=6.986 E(ANGL)=12.250 | | E(DIHE)=2.251 E(IMPR)=6.838 E(VDW )=-2.555 E(ELEC)=-55.405 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-15.132 E(kin)=13.843 temperature=244.433 | | Etotal =-28.976 grad(E)=24.154 E(BOND)=6.633 E(ANGL)=12.074 | | E(DIHE)=2.313 E(IMPR)=5.494 E(VDW )=-2.495 E(ELEC)=-52.994 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.217 E(kin)=1.445 temperature=25.513 | | Etotal =1.555 grad(E)=1.189 E(BOND)=0.696 E(ANGL)=0.565 | | E(DIHE)=0.033 E(IMPR)=1.464 E(VDW )=0.043 E(ELEC)=1.569 | ------------------------------------------------------------------------------- --------------- averages for last 270 steps ----------------------------- | E(kin)+E(total)=-14.761 E(kin)=16.683 temperature=294.574 | | Etotal =-31.444 grad(E)=24.422 E(BOND)=6.501 E(ANGL)=11.723 | | E(DIHE)=2.173 E(IMPR)=4.351 E(VDW )=-0.354 E(ELEC)=-55.838 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 270 steps ----------------------- | E(kin)+E(total)=1.224 E(kin)=2.664 temperature=47.032 | | Etotal =2.760 grad(E)=3.132 E(BOND)=1.821 E(ANGL)=2.387 | | E(DIHE)=1.253 E(IMPR)=1.592 E(VDW )=1.742 E(ELEC)=3.250 | ------------------------------------------------------------------------------- --------------- step= 271 at 0.54200 ps -------------------------------- | E(kin)+E(total)=-14.804 E(kin)=15.840 temperature=279.679 | | Etotal =-30.643 grad(E)=24.539 E(BOND)=6.655 E(ANGL)=13.358 | | E(DIHE)=2.140 E(IMPR)=5.774 E(VDW )=-2.523 E(ELEC)=-56.046 | ------------------------------------------------------------------------------- --------------- step= 272 at 0.54400 ps -------------------------------- | E(kin)+E(total)=-14.402 E(kin)=16.892 temperature=298.268 | | Etotal =-31.294 grad(E)=23.282 E(BOND)=6.895 E(ANGL)=13.696 | | E(DIHE)=1.978 E(IMPR)=5.062 E(VDW )=-2.450 E(ELEC)=-56.476 | ------------------------------------------------------------------------------- --------------- step= 273 at 0.54600 ps -------------------------------- | E(kin)+E(total)=-14.875 E(kin)=20.291 temperature=358.279 | | Etotal =-35.166 grad(E)=20.342 E(BOND)=4.477 E(ANGL)=12.503 | | E(DIHE)=1.769 E(IMPR)=5.520 E(VDW )=-2.376 E(ELEC)=-57.060 | ------------------------------------------------------------------------------- --------------- step= 274 at 0.54800 ps -------------------------------- | E(kin)+E(total)=-14.776 E(kin)=21.783 temperature=384.622 | | Etotal =-36.559 grad(E)=21.672 E(BOND)=4.438 E(ANGL)=10.730 | | E(DIHE)=1.550 E(IMPR)=6.577 E(VDW )=-2.299 E(ELEC)=-57.554 | ------------------------------------------------------------------------------- --------------- step= 275 at 0.55000 ps -------------------------------- | E(kin)+E(total)=-15.131 E(kin)=21.405 temperature=377.950 | | Etotal =-36.537 grad(E)=21.969 E(BOND)=4.279 E(ANGL)=10.388 | | E(DIHE)=1.400 E(IMPR)=7.120 E(VDW )=-2.163 E(ELEC)=-57.560 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-14.798 E(kin)=19.242 temperature=339.759 | | Etotal =-34.040 grad(E)=22.361 E(BOND)=5.349 E(ANGL)=12.135 | | E(DIHE)=1.767 E(IMPR)=6.011 E(VDW )=-2.362 E(ELEC)=-56.939 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.234 E(kin)=2.422 temperature=42.768 | | Etotal =2.566 grad(E)=1.435 E(BOND)=1.169 E(ANGL)=1.349 | | E(DIHE)=0.270 E(IMPR)=0.741 E(VDW )=0.124 E(ELEC)=0.598 | ------------------------------------------------------------------------------- --------------- averages for last 275 steps ----------------------------- | E(kin)+E(total)=-14.762 E(kin)=16.730 temperature=295.396 | | Etotal =-31.492 grad(E)=24.384 E(BOND)=6.480 E(ANGL)=11.731 | | E(DIHE)=2.166 E(IMPR)=4.381 E(VDW )=-0.391 E(ELEC)=-55.858 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 275 steps ----------------------- | E(kin)+E(total)=1.213 E(kin)=2.681 temperature=47.345 | | Etotal =2.779 grad(E)=3.121 E(BOND)=1.818 E(ANGL)=2.373 | | E(DIHE)=1.243 E(IMPR)=1.596 E(VDW )=1.747 E(ELEC)=3.225 | ------------------------------------------------------------------------------- --------------- step= 276 at 0.55200 ps -------------------------------- | E(kin)+E(total)=-15.075 E(kin)=18.413 temperature=325.112 | | Etotal =-33.488 grad(E)=25.024 E(BOND)=5.281 E(ANGL)=12.376 | | E(DIHE)=1.365 E(IMPR)=6.762 E(VDW )=-1.921 E(ELEC)=-57.352 | ------------------------------------------------------------------------------- --------------- step= 277 at 0.55400 ps -------------------------------- | E(kin)+E(total)=-14.848 E(kin)=15.929 temperature=281.250 | | Etotal =-30.776 grad(E)=27.741 E(BOND)=6.427 E(ANGL)=14.872 | | E(DIHE)=1.382 E(IMPR)=5.916 E(VDW )=-1.587 E(ELEC)=-57.786 | ------------------------------------------------------------------------------- --------------- step= 278 at 0.55600 ps -------------------------------- | E(kin)+E(total)=-15.256 E(kin)=17.284 temperature=305.181 | | Etotal =-32.540 grad(E)=25.095 E(BOND)=5.695 E(ANGL)=15.681 | | E(DIHE)=1.361 E(IMPR)=5.207 E(VDW )=-1.199 E(ELEC)=-59.286 | ------------------------------------------------------------------------------- --------------- step= 279 at 0.55800 ps -------------------------------- | E(kin)+E(total)=-15.110 E(kin)=19.405 temperature=342.629 | | Etotal =-34.515 grad(E)=22.673 E(BOND)=6.006 E(ANGL)=15.309 | | E(DIHE)=1.313 E(IMPR)=4.918 E(VDW )=-0.708 E(ELEC)=-61.352 | ------------------------------------------------------------------------------- --------------- step= 280 at 0.56000 ps -------------------------------- | E(kin)+E(total)=-15.603 E(kin)=21.473 temperature=379.142 | | Etotal =-37.076 grad(E)=20.866 E(BOND)=4.092 E(ANGL)=15.901 | | E(DIHE)=1.315 E(IMPR)=4.743 E(VDW )=0.075 E(ELEC)=-63.203 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-15.178 E(kin)=18.501 temperature=326.663 | | Etotal =-33.679 grad(E)=24.280 E(BOND)=5.500 E(ANGL)=14.828 | | E(DIHE)=1.347 E(IMPR)=5.509 E(VDW )=-1.068 E(ELEC)=-59.796 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.249 E(kin)=1.884 temperature=33.272 | | Etotal =2.097 grad(E)=2.342 E(BOND)=0.798 E(ANGL)=1.275 | | E(DIHE)=0.028 E(IMPR)=0.743 E(VDW )=0.700 E(ELEC)=2.205 | ------------------------------------------------------------------------------- --------------- averages for last 280 steps ----------------------------- | E(kin)+E(total)=-14.769 E(kin)=16.761 temperature=295.954 | | Etotal =-31.531 grad(E)=24.383 E(BOND)=6.462 E(ANGL)=11.786 | | E(DIHE)=2.151 E(IMPR)=4.401 E(VDW )=-0.403 E(ELEC)=-55.929 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 280 steps ----------------------- | E(kin)+E(total)=1.204 E(kin)=2.679 temperature=47.312 | | Etotal =2.783 grad(E)=3.109 E(BOND)=1.809 E(ANGL)=2.393 | | E(DIHE)=1.237 E(IMPR)=1.592 E(VDW )=1.736 E(ELEC)=3.251 | ------------------------------------------------------------------------------- --------------- step= 281 at 0.56200 ps -------------------------------- | E(kin)+E(total)=-15.493 E(kin)=19.657 temperature=347.086 | | Etotal =-35.150 grad(E)=23.498 E(BOND)=4.477 E(ANGL)=17.970 | | E(DIHE)=1.378 E(IMPR)=4.229 E(VDW )=1.467 E(ELEC)=-64.670 | ------------------------------------------------------------------------------- --------------- step= 282 at 0.56400 ps -------------------------------- | E(kin)+E(total)=-15.329 E(kin)=16.678 temperature=294.475 | | Etotal =-32.007 grad(E)=25.536 E(BOND)=5.701 E(ANGL)=19.802 | | E(DIHE)=1.439 E(IMPR)=3.486 E(VDW )=3.582 E(ELEC)=-66.017 | ------------------------------------------------------------------------------- --------------- step= 283 at 0.56600 ps -------------------------------- | E(kin)+E(total)=-15.601 E(kin)=16.530 temperature=291.865 | | Etotal =-32.131 grad(E)=24.076 E(BOND)=5.461 E(ANGL)=19.543 | | E(DIHE)=1.446 E(IMPR)=3.167 E(VDW )=5.257 E(ELEC)=-67.005 | ------------------------------------------------------------------------------- --------------- step= 284 at 0.56800 ps -------------------------------- | E(kin)+E(total)=-15.570 E(kin)=17.519 temperature=309.334 | | Etotal =-33.089 grad(E)=21.818 E(BOND)=6.336 E(ANGL)=17.610 | | E(DIHE)=1.389 E(IMPR)=3.738 E(VDW )=4.798 E(ELEC)=-66.961 | ------------------------------------------------------------------------------- --------------- step= 285 at 0.57000 ps -------------------------------- | E(kin)+E(total)=-15.897 E(kin)=18.064 temperature=318.955 | | Etotal =-33.961 grad(E)=20.962 E(BOND)=5.370 E(ANGL)=16.794 | | E(DIHE)=1.287 E(IMPR)=4.999 E(VDW )=3.425 E(ELEC)=-65.835 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-15.578 E(kin)=17.690 temperature=312.343 | | Etotal =-33.268 grad(E)=23.178 E(BOND)=5.469 E(ANGL)=18.344 | | E(DIHE)=1.388 E(IMPR)=3.924 E(VDW )=3.706 E(ELEC)=-66.098 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.185 E(kin)=1.132 temperature=19.992 | | Etotal =1.178 grad(E)=1.627 E(BOND)=0.600 E(ANGL)=1.153 | | E(DIHE)=0.057 E(IMPR)=0.640 E(VDW )=1.320 E(ELEC)=0.858 | ------------------------------------------------------------------------------- --------------- averages for last 285 steps ----------------------------- | E(kin)+E(total)=-14.784 E(kin)=16.778 temperature=296.242 | | Etotal =-31.561 grad(E)=24.361 E(BOND)=6.445 E(ANGL)=11.901 | | E(DIHE)=2.138 E(IMPR)=4.393 E(VDW )=-0.331 E(ELEC)=-56.107 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 285 steps ----------------------- | E(kin)+E(total)=1.198 E(kin)=2.663 temperature=47.019 | | Etotal =2.772 grad(E)=3.093 E(BOND)=1.800 E(ANGL)=2.528 | | E(DIHE)=1.230 E(IMPR)=1.581 E(VDW )=1.812 E(ELEC)=3.490 | ------------------------------------------------------------------------------- --------------- step= 286 at 0.57200 ps -------------------------------- | E(kin)+E(total)=-15.465 E(kin)=15.740 temperature=277.916 | | Etotal =-31.204 grad(E)=25.775 E(BOND)=5.566 E(ANGL)=17.769 | | E(DIHE)=1.164 E(IMPR)=6.192 E(VDW )=2.615 E(ELEC)=-64.511 | ------------------------------------------------------------------------------- --------------- step= 287 at 0.57400 ps -------------------------------- | E(kin)+E(total)=-15.427 E(kin)=15.138 temperature=267.288 | | Etotal =-30.565 grad(E)=26.452 E(BOND)=5.113 E(ANGL)=18.451 | | E(DIHE)=1.030 E(IMPR)=6.564 E(VDW )=2.309 E(ELEC)=-64.032 | ------------------------------------------------------------------------------- --------------- step= 288 at 0.57600 ps -------------------------------- | E(kin)+E(total)=-15.647 E(kin)=17.273 temperature=304.991 | | Etotal =-32.920 grad(E)=23.955 E(BOND)=5.011 E(ANGL)=17.557 | | E(DIHE)=0.875 E(IMPR)=6.023 E(VDW )=2.220 E(ELEC)=-64.606 | ------------------------------------------------------------------------------- --------------- step= 289 at 0.57800 ps -------------------------------- | E(kin)+E(total)=-15.589 E(kin)=19.066 temperature=336.652 | | Etotal =-34.655 grad(E)=23.201 E(BOND)=6.173 E(ANGL)=16.372 | | E(DIHE)=0.715 E(IMPR)=5.288 E(VDW )=2.314 E(ELEC)=-65.517 | ------------------------------------------------------------------------------- --------------- step= 290 at 0.58000 ps -------------------------------- | E(kin)+E(total)=-15.954 E(kin)=18.854 temperature=332.901 | | Etotal =-34.808 grad(E)=22.130 E(BOND)=5.545 E(ANGL)=17.262 | | E(DIHE)=0.598 E(IMPR)=5.236 E(VDW )=2.552 E(ELEC)=-66.000 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-15.616 E(kin)=17.214 temperature=303.950 | | Etotal =-32.830 grad(E)=24.303 E(BOND)=5.482 E(ANGL)=17.482 | | E(DIHE)=0.876 E(IMPR)=5.861 E(VDW )=2.402 E(ELEC)=-64.933 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.187 E(kin)=1.588 temperature=28.038 | | Etotal =1.733 grad(E)=1.603 E(BOND)=0.412 E(ANGL)=0.679 | | E(DIHE)=0.205 E(IMPR)=0.519 E(VDW )=0.153 E(ELEC)=0.718 | ------------------------------------------------------------------------------- --------------- averages for last 290 steps ----------------------------- | E(kin)+E(total)=-14.798 E(kin)=16.785 temperature=296.375 | | Etotal =-31.583 grad(E)=24.360 E(BOND)=6.428 E(ANGL)=11.997 | | E(DIHE)=2.116 E(IMPR)=4.418 E(VDW )=-0.284 E(ELEC)=-56.259 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 290 steps ----------------------- | E(kin)+E(total)=1.193 E(kin)=2.649 temperature=46.768 | | Etotal =2.763 grad(E)=3.074 E(BOND)=1.790 E(ANGL)=2.611 | | E(DIHE)=1.231 E(IMPR)=1.581 E(VDW )=1.831 E(ELEC)=3.647 | ------------------------------------------------------------------------------- --------------- step= 291 at 0.58200 ps -------------------------------- | E(kin)+E(total)=-15.396 E(kin)=14.949 temperature=263.962 | | Etotal =-30.345 grad(E)=23.993 E(BOND)=6.576 E(ANGL)=19.742 | | E(DIHE)=0.543 E(IMPR)=6.086 E(VDW )=2.657 E(ELEC)=-65.951 | ------------------------------------------------------------------------------- --------------- step= 292 at 0.58400 ps -------------------------------- | E(kin)+E(total)=-15.448 E(kin)=13.619 temperature=240.476 | | Etotal =-29.067 grad(E)=24.293 E(BOND)=5.737 E(ANGL)=20.592 | | E(DIHE)=0.521 E(IMPR)=7.334 E(VDW )=2.376 E(ELEC)=-65.627 | ------------------------------------------------------------------------------- --------------- step= 293 at 0.58600 ps -------------------------------- | E(kin)+E(total)=-15.566 E(kin)=15.519 temperature=274.019 | | Etotal =-31.085 grad(E)=23.984 E(BOND)=5.167 E(ANGL)=18.027 | | E(DIHE)=0.489 E(IMPR)=8.394 E(VDW )=1.857 E(ELEC)=-65.018 | ------------------------------------------------------------------------------- --------------- step= 294 at 0.58800 ps -------------------------------- | E(kin)+E(total)=-15.507 E(kin)=17.714 temperature=312.772 | | Etotal =-33.221 grad(E)=22.634 E(BOND)=5.774 E(ANGL)=13.944 | | E(DIHE)=0.431 E(IMPR)=9.041 E(VDW )=1.438 E(ELEC)=-63.850 | ------------------------------------------------------------------------------- --------------- step= 295 at 0.59000 ps -------------------------------- | E(kin)+E(total)=-15.733 E(kin)=18.108 temperature=319.731 | | Etotal =-33.841 grad(E)=23.488 E(BOND)=5.242 E(ANGL)=12.255 | | E(DIHE)=0.378 E(IMPR)=9.262 E(VDW )=1.257 E(ELEC)=-62.235 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-15.530 E(kin)=15.982 temperature=282.192 | | Etotal =-31.512 grad(E)=23.678 E(BOND)=5.699 E(ANGL)=16.912 | | E(DIHE)=0.472 E(IMPR)=8.023 E(VDW )=1.917 E(ELEC)=-64.536 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.117 E(kin)=1.696 temperature=29.946 | | Etotal =1.782 grad(E)=0.583 E(BOND)=0.504 E(ANGL)=3.265 | | E(DIHE)=0.060 E(IMPR)=1.178 E(VDW )=0.534 E(ELEC)=1.356 | ------------------------------------------------------------------------------- --------------- averages for last 295 steps ----------------------------- | E(kin)+E(total)=-14.810 E(kin)=16.772 temperature=296.134 | | Etotal =-31.582 grad(E)=24.349 E(BOND)=6.416 E(ANGL)=12.081 | | E(DIHE)=2.088 E(IMPR)=4.479 E(VDW )=-0.246 E(ELEC)=-56.399 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 295 steps ----------------------- | E(kin)+E(total)=1.187 E(kin)=2.637 temperature=46.569 | | Etotal =2.749 grad(E)=3.050 E(BOND)=1.778 E(ANGL)=2.699 | | E(DIHE)=1.239 E(IMPR)=1.642 E(VDW )=1.839 E(ELEC)=3.775 | ------------------------------------------------------------------------------- --------------- step= 296 at 0.59200 ps -------------------------------- | E(kin)+E(total)=-15.152 E(kin)=15.442 temperature=272.661 | | Etotal =-30.594 grad(E)=28.519 E(BOND)=6.082 E(ANGL)=13.756 | | E(DIHE)=0.359 E(IMPR)=8.994 E(VDW )=1.197 E(ELEC)=-60.982 | ------------------------------------------------------------------------------- --------------- step= 297 at 0.59400 ps -------------------------------- | E(kin)+E(total)=-15.275 E(kin)=15.766 temperature=278.372 | | Etotal =-31.040 grad(E)=26.424 E(BOND)=4.759 E(ANGL)=15.537 | | E(DIHE)=0.365 E(IMPR)=8.053 E(VDW )=1.088 E(ELEC)=-60.844 | ------------------------------------------------------------------------------- --------------- step= 298 at 0.59600 ps -------------------------------- | E(kin)+E(total)=-15.349 E(kin)=19.070 temperature=336.714 | | Etotal =-34.418 grad(E)=21.003 E(BOND)=3.948 E(ANGL)=15.689 | | E(DIHE)=0.382 E(IMPR)=6.278 E(VDW )=0.934 E(ELEC)=-61.649 | ------------------------------------------------------------------------------- --------------- step= 299 at 0.59800 ps -------------------------------- | E(kin)+E(total)=-15.581 E(kin)=22.673 temperature=400.328 | | Etotal =-38.254 grad(E)=19.170 E(BOND)=3.634 E(ANGL)=15.413 | | E(DIHE)=0.427 E(IMPR)=3.934 E(VDW )=0.890 E(ELEC)=-62.551 | ------------------------------------------------------------------------------- --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15.946 E(kin)=23.214 temperature=409.893 | | Etotal =-39.161 grad(E)=20.937 E(BOND)=3.540 E(ANGL)=16.820 | | E(DIHE)=0.514 E(IMPR)=1.914 E(VDW )=1.009 E(ELEC)=-62.958 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-15.461 E(kin)=19.233 temperature=339.593 | | Etotal =-34.693 grad(E)=23.211 E(BOND)=4.393 E(ANGL)=15.443 | | E(DIHE)=0.409 E(IMPR)=5.835 E(VDW )=1.024 E(ELEC)=-61.797 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.280 E(kin)=3.289 temperature=58.081 | | Etotal =3.546 grad(E)=3.602 E(BOND)=0.948 E(ANGL)=0.981 | | E(DIHE)=0.057 E(IMPR)=2.611 E(VDW )=0.110 E(ELEC)=0.838 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-14.821 E(kin)=16.813 temperature=296.859 | | Etotal =-31.634 grad(E)=24.330 E(BOND)=6.382 E(ANGL)=12.137 | | E(DIHE)=2.060 E(IMPR)=4.502 E(VDW )=-0.225 E(ELEC)=-56.489 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=1.180 E(kin)=2.668 temperature=47.114 | | Etotal =2.793 grad(E)=3.063 E(BOND)=1.786 E(ANGL)=2.713 | | E(DIHE)=1.247 E(IMPR)=1.672 E(VDW )=1.831 E(ELEC)=3.808 | ------------------------------------------------------------------------------- --------------- step= 301 at 0.60200 ps -------------------------------- | E(kin)+E(total)=-15.567 E(kin)=19.976 temperature=352.708 | | Etotal =-35.543 grad(E)=24.360 E(BOND)=5.020 E(ANGL)=19.500 | | E(DIHE)=0.614 E(IMPR)=1.105 E(VDW )=1.043 E(ELEC)=-62.825 | ------------------------------------------------------------------------------- --------------- step= 302 at 0.60400 ps -------------------------------- | E(kin)+E(total)=-15.915 E(kin)=19.125 temperature=337.681 | | Etotal =-35.039 grad(E)=25.191 E(BOND)=3.544 E(ANGL)=20.745 | | E(DIHE)=0.681 E(IMPR)=1.486 E(VDW )=0.608 E(ELEC)=-62.103 | ------------------------------------------------------------------------------- --------------- step= 303 at 0.60600 ps -------------------------------- | E(kin)+E(total)=-16.135 E(kin)=20.184 temperature=356.395 | | Etotal =-36.320 grad(E)=24.167 E(BOND)=2.835 E(ANGL)=18.701 | | E(DIHE)=0.685 E(IMPR)=2.262 E(VDW )=-0.262 E(ELEC)=-60.541 | ------------------------------------------------------------------------------- --------------- step= 304 at 0.60800 ps -------------------------------- | E(kin)+E(total)=-16.491 E(kin)=20.600 temperature=363.730 | | Etotal =-37.091 grad(E)=20.504 E(BOND)=3.530 E(ANGL)=15.144 | | E(DIHE)=0.655 E(IMPR)=2.789 E(VDW )=-1.116 E(ELEC)=-58.094 | ------------------------------------------------------------------------------- --------------- step= 305 at 0.61000 ps -------------------------------- | E(kin)+E(total)=-16.587 E(kin)=17.273 temperature=304.986 | | Etotal =-33.860 grad(E)=23.413 E(BOND)=5.908 E(ANGL)=13.492 | | E(DIHE)=0.660 E(IMPR)=3.106 E(VDW )=-1.653 E(ELEC)=-55.373 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-16.139 E(kin)=19.431 temperature=343.100 | | Etotal =-35.570 grad(E)=23.527 E(BOND)=4.167 E(ANGL)=17.516 | | E(DIHE)=0.659 E(IMPR)=2.150 E(VDW )=-0.276 E(ELEC)=-59.787 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.375 E(kin)=1.182 temperature=20.865 | | Etotal =1.103 grad(E)=1.614 E(BOND)=1.125 E(ANGL)=2.742 | | E(DIHE)=0.025 E(IMPR)=0.757 E(VDW )=1.012 E(ELEC)=2.739 | ------------------------------------------------------------------------------- --------------- averages for last 305 steps ----------------------------- | E(kin)+E(total)=-14.843 E(kin)=16.855 temperature=297.617 | | Etotal =-31.698 grad(E)=24.317 E(BOND)=6.346 E(ANGL)=12.225 | | E(DIHE)=2.037 E(IMPR)=4.463 E(VDW )=-0.226 E(ELEC)=-56.543 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 305 steps ----------------------- | E(kin)+E(total)=1.183 E(kin)=2.671 temperature=47.169 | | Etotal =2.818 grad(E)=3.047 E(BOND)=1.800 E(ANGL)=2.799 | | E(DIHE)=1.250 E(IMPR)=1.687 E(VDW )=1.820 E(ELEC)=3.816 | ------------------------------------------------------------------------------- --------------- step= 306 at 0.61200 ps -------------------------------- | E(kin)+E(total)=-16.058 E(kin)=11.805 temperature=208.443 | | Etotal =-27.863 grad(E)=29.946 E(BOND)=9.326 E(ANGL)=13.840 | | E(DIHE)=0.731 E(IMPR)=3.609 E(VDW )=-1.895 E(ELEC)=-53.474 | ------------------------------------------------------------------------------- --------------- step= 307 at 0.61400 ps -------------------------------- | E(kin)+E(total)=-16.224 E(kin)=10.448 temperature=184.472 | | Etotal =-26.671 grad(E)=28.451 E(BOND)=9.327 E(ANGL)=13.834 | | E(DIHE)=0.830 E(IMPR)=4.324 E(VDW )=-1.980 E(ELEC)=-53.006 | ------------------------------------------------------------------------------- --------------- step= 308 at 0.61600 ps -------------------------------- | E(kin)+E(total)=-15.888 E(kin)=12.194 temperature=215.314 | | Etotal =-28.082 grad(E)=23.867 E(BOND)=9.165 E(ANGL)=12.647 | | E(DIHE)=0.917 E(IMPR)=4.723 E(VDW )=-2.004 E(ELEC)=-53.530 | ------------------------------------------------------------------------------- --------------- step= 309 at 0.61800 ps -------------------------------- | E(kin)+E(total)=-15.925 E(kin)=16.239 temperature=286.732 | | Etotal =-32.164 grad(E)=21.563 E(BOND)=7.012 E(ANGL)=11.735 | | E(DIHE)=0.991 E(IMPR)=4.343 E(VDW )=-2.013 E(ELEC)=-54.233 | ------------------------------------------------------------------------------- --------------- step= 310 at 0.62000 ps -------------------------------- | E(kin)+E(total)=-15.925 E(kin)=18.563 temperature=327.759 | | Etotal =-34.488 grad(E)=22.561 E(BOND)=5.615 E(ANGL)=12.400 | | E(DIHE)=1.089 E(IMPR)=3.389 E(VDW )=-2.028 E(ELEC)=-54.951 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-16.004 E(kin)=13.850 temperature=244.544 | | Etotal =-29.854 grad(E)=25.278 E(BOND)=8.089 E(ANGL)=12.891 | | E(DIHE)=0.912 E(IMPR)=4.078 E(VDW )=-1.984 E(ELEC)=-53.839 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.124 E(kin)=3.047 temperature=53.798 | | Etotal =2.968 grad(E)=3.318 E(BOND)=1.517 E(ANGL)=0.828 | | E(DIHE)=0.124 E(IMPR)=0.498 E(VDW )=0.047 E(ELEC)=0.680 | ------------------------------------------------------------------------------- --------------- averages for last 310 steps ----------------------------- | E(kin)+E(total)=-14.862 E(kin)=16.807 temperature=296.761 | | Etotal =-31.669 grad(E)=24.332 E(BOND)=6.374 E(ANGL)=12.236 | | E(DIHE)=2.019 E(IMPR)=4.457 E(VDW )=-0.254 E(ELEC)=-56.500 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 310 steps ----------------------- | E(kin)+E(total)=1.183 E(kin)=2.705 temperature=47.754 | | Etotal =2.830 grad(E)=3.054 E(BOND)=1.809 E(ANGL)=2.779 | | E(DIHE)=1.248 E(IMPR)=1.676 E(VDW )=1.819 E(ELEC)=3.801 | ------------------------------------------------------------------------------- --------------- step= 311 at 0.62200 ps -------------------------------- | E(kin)+E(total)=-15.587 E(kin)=17.831 temperature=314.849 | | Etotal =-33.419 grad(E)=22.840 E(BOND)=6.104 E(ANGL)=14.655 | | E(DIHE)=1.240 E(IMPR)=2.645 E(VDW )=-2.022 E(ELEC)=-56.041 | ------------------------------------------------------------------------------- --------------- step= 312 at 0.62400 ps -------------------------------- | E(kin)+E(total)=-15.897 E(kin)=17.316 temperature=305.749 | | Etotal =-33.213 grad(E)=23.279 E(BOND)=4.243 E(ANGL)=17.620 | | E(DIHE)=1.440 E(IMPR)=2.797 E(VDW )=-1.973 E(ELEC)=-57.341 | ------------------------------------------------------------------------------- --------------- step= 313 at 0.62600 ps -------------------------------- | E(kin)+E(total)=-15.558 E(kin)=16.092 temperature=284.141 | | Etotal =-31.650 grad(E)=26.396 E(BOND)=3.947 E(ANGL)=18.879 | | E(DIHE)=1.641 E(IMPR)=3.822 E(VDW )=-1.946 E(ELEC)=-57.994 | ------------------------------------------------------------------------------- --------------- step= 314 at 0.62800 ps -------------------------------- | E(kin)+E(total)=-15.708 E(kin)=17.061 temperature=301.241 | | Etotal =-32.769 grad(E)=25.337 E(BOND)=3.491 E(ANGL)=16.348 | | E(DIHE)=1.784 E(IMPR)=5.002 E(VDW )=-1.998 E(ELEC)=-57.395 | ------------------------------------------------------------------------------- --------------- step= 315 at 0.63000 ps -------------------------------- | E(kin)+E(total)=-16.002 E(kin)=18.498 temperature=326.619 | | Etotal =-34.500 grad(E)=23.004 E(BOND)=3.634 E(ANGL)=12.458 | | E(DIHE)=1.869 E(IMPR)=5.527 E(VDW )=-2.046 E(ELEC)=-55.942 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-15.750 E(kin)=17.360 temperature=306.520 | | Etotal =-33.110 grad(E)=24.171 E(BOND)=4.284 E(ANGL)=15.992 | | E(DIHE)=1.595 E(IMPR)=3.959 E(VDW )=-1.997 E(ELEC)=-56.943 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.173 E(kin)=0.802 temperature=14.161 | | Etotal =0.926 grad(E)=1.431 E(BOND)=0.947 E(ANGL)=2.253 | | E(DIHE)=0.229 E(IMPR)=1.153 E(VDW )=0.035 E(ELEC)=0.810 | ------------------------------------------------------------------------------- --------------- averages for last 315 steps ----------------------------- | E(kin)+E(total)=-14.876 E(kin)=16.816 temperature=296.915 | | Etotal =-31.691 grad(E)=24.330 E(BOND)=6.341 E(ANGL)=12.295 | | E(DIHE)=2.013 E(IMPR)=4.449 E(VDW )=-0.282 E(ELEC)=-56.507 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 315 steps ----------------------- | E(kin)+E(total)=1.179 E(kin)=2.686 temperature=47.423 | | Etotal =2.816 grad(E)=3.035 E(BOND)=1.817 E(ANGL)=2.811 | | E(DIHE)=1.239 E(IMPR)=1.670 E(VDW )=1.818 E(ELEC)=3.773 | ------------------------------------------------------------------------------- --------------- step= 316 at 0.63200 ps -------------------------------- | E(kin)+E(total)=-15.695 E(kin)=17.820 temperature=314.650 | | Etotal =-33.515 grad(E)=23.679 E(BOND)=5.329 E(ANGL)=10.776 | | E(DIHE)=1.924 E(IMPR)=5.129 E(VDW )=-2.003 E(ELEC)=-54.670 | ------------------------------------------------------------------------------- --------------- step= 317 at 0.63400 ps -------------------------------- | E(kin)+E(total)=-16.081 E(kin)=17.564 temperature=310.126 | | Etotal =-33.645 grad(E)=22.436 E(BOND)=4.828 E(ANGL)=11.431 | | E(DIHE)=1.950 E(IMPR)=4.236 E(VDW )=-1.899 E(ELEC)=-54.190 | ------------------------------------------------------------------------------- --------------- step= 318 at 0.63600 ps -------------------------------- | E(kin)+E(total)=-15.790 E(kin)=15.681 temperature=276.874 | | Etotal =-31.471 grad(E)=21.546 E(BOND)=6.616 E(ANGL)=12.411 | | E(DIHE)=1.935 E(IMPR)=3.578 E(VDW )=-1.807 E(ELEC)=-54.203 | ------------------------------------------------------------------------------- --------------- step= 319 at 0.63800 ps -------------------------------- | E(kin)+E(total)=-15.676 E(kin)=15.045 temperature=265.649 | | Etotal =-30.721 grad(E)=23.215 E(BOND)=7.635 E(ANGL)=12.169 | | E(DIHE)=1.883 E(IMPR)=3.516 E(VDW )=-1.767 E(ELEC)=-54.158 | ------------------------------------------------------------------------------- --------------- step= 320 at 0.64000 ps -------------------------------- | E(kin)+E(total)=-15.985 E(kin)=16.611 temperature=293.307 | | Etotal =-32.596 grad(E)=25.427 E(BOND)=6.317 E(ANGL)=11.525 | | E(DIHE)=1.813 E(IMPR)=3.725 E(VDW )=-1.777 E(ELEC)=-54.200 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-15.845 E(kin)=16.544 temperature=292.121 | | Etotal =-32.389 grad(E)=23.261 E(BOND)=6.145 E(ANGL)=11.662 | | E(DIHE)=1.901 E(IMPR)=4.037 E(VDW )=-1.851 E(ELEC)=-54.284 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.161 E(kin)=1.064 temperature=18.796 | | Etotal =1.141 grad(E)=1.303 E(BOND)=0.987 E(ANGL)=0.579 | | E(DIHE)=0.049 E(IMPR)=0.602 E(VDW )=0.089 E(ELEC)=0.194 | ------------------------------------------------------------------------------- --------------- averages for last 320 steps ----------------------------- | E(kin)+E(total)=-14.891 E(kin)=16.812 temperature=296.841 | | Etotal =-31.702 grad(E)=24.313 E(BOND)=6.338 E(ANGL)=12.285 | | E(DIHE)=2.011 E(IMPR)=4.442 E(VDW )=-0.307 E(ELEC)=-56.472 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 320 steps ----------------------- | E(kin)+E(total)=1.176 E(kin)=2.668 temperature=47.113 | | Etotal =2.799 grad(E)=3.019 E(BOND)=1.807 E(ANGL)=2.791 | | E(DIHE)=1.230 E(IMPR)=1.659 E(VDW )=1.814 E(ELEC)=3.753 | ------------------------------------------------------------------------------- --------------- step= 321 at 0.64200 ps -------------------------------- | E(kin)+E(total)=-15.656 E(kin)=17.421 temperature=307.603 | | Etotal =-33.077 grad(E)=23.741 E(BOND)=6.414 E(ANGL)=11.863 | | E(DIHE)=1.736 E(IMPR)=3.703 E(VDW )=-1.836 E(ELEC)=-54.957 | ------------------------------------------------------------------------------- --------------- step= 322 at 0.64400 ps -------------------------------- | E(kin)+E(total)=-16.054 E(kin)=18.861 temperature=333.029 | | Etotal =-34.915 grad(E)=19.676 E(BOND)=4.643 E(ANGL)=13.767 | | E(DIHE)=1.630 E(IMPR)=3.447 E(VDW )=-1.919 E(ELEC)=-56.483 | ------------------------------------------------------------------------------- --------------- step= 323 at 0.64600 ps -------------------------------- | E(kin)+E(total)=-15.914 E(kin)=17.619 temperature=311.097 | | Etotal =-33.533 grad(E)=22.661 E(BOND)=5.309 E(ANGL)=16.249 | | E(DIHE)=1.452 E(IMPR)=3.340 E(VDW )=-1.954 E(ELEC)=-57.928 | ------------------------------------------------------------------------------- --------------- step= 324 at 0.64800 ps -------------------------------- | E(kin)+E(total)=-15.625 E(kin)=15.351 temperature=271.046 | | Etotal =-30.976 grad(E)=26.893 E(BOND)=7.276 E(ANGL)=17.407 | | E(DIHE)=1.196 E(IMPR)=3.555 E(VDW )=-1.898 E(ELEC)=-58.512 | ------------------------------------------------------------------------------- --------------- step= 325 at 0.65000 ps -------------------------------- | E(kin)+E(total)=-15.890 E(kin)=15.507 temperature=273.812 | | Etotal =-31.397 grad(E)=28.163 E(BOND)=6.452 E(ANGL)=17.680 | | E(DIHE)=0.936 E(IMPR)=3.797 E(VDW )=-1.780 E(ELEC)=-58.482 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-15.828 E(kin)=16.952 temperature=299.317 | | Etotal =-32.780 grad(E)=24.227 E(BOND)=6.019 E(ANGL)=15.393 | | E(DIHE)=1.390 E(IMPR)=3.568 E(VDW )=-1.877 E(ELEC)=-57.273 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.163 E(kin)=1.339 temperature=23.638 | | Etotal =1.441 grad(E)=3.033 E(BOND)=0.930 E(ANGL)=2.241 | | E(DIHE)=0.292 E(IMPR)=0.166 E(VDW )=0.062 E(ELEC)=1.372 | ------------------------------------------------------------------------------- --------------- averages for last 325 steps ----------------------------- | E(kin)+E(total)=-14.905 E(kin)=16.814 temperature=296.879 | | Etotal =-31.719 grad(E)=24.312 E(BOND)=6.333 E(ANGL)=12.333 | | E(DIHE)=2.001 E(IMPR)=4.429 E(VDW )=-0.331 E(ELEC)=-56.484 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 325 steps ----------------------- | E(kin)+E(total)=1.173 E(kin)=2.653 temperature=46.842 | | Etotal =2.786 grad(E)=3.019 E(BOND)=1.797 E(ANGL)=2.810 | | E(DIHE)=1.223 E(IMPR)=1.650 E(VDW )=1.810 E(ELEC)=3.730 | ------------------------------------------------------------------------------- --------------- step= 326 at 0.65200 ps -------------------------------- | E(kin)+E(total)=-15.476 E(kin)=16.919 temperature=298.745 | | Etotal =-32.396 grad(E)=25.736 E(BOND)=6.226 E(ANGL)=17.342 | | E(DIHE)=0.730 E(IMPR)=3.588 E(VDW )=-1.599 E(ELEC)=-58.682 | ------------------------------------------------------------------------------- --------------- step= 327 at 0.65400 ps -------------------------------- | E(kin)+E(total)=-15.909 E(kin)=21.845 temperature=385.721 | | Etotal =-37.755 grad(E)=18.276 E(BOND)=3.892 E(ANGL)=15.876 | | E(DIHE)=0.580 E(IMPR)=2.789 E(VDW )=-1.291 E(ELEC)=-59.602 | ------------------------------------------------------------------------------- --------------- step= 328 at 0.65600 ps -------------------------------- | E(kin)+E(total)=-16.302 E(kin)=24.943 temperature=440.422 | | Etotal =-41.245 grad(E)=13.782 E(BOND)=3.898 E(ANGL)=14.226 | | E(DIHE)=0.482 E(IMPR)=1.892 E(VDW )=-0.761 E(ELEC)=-60.982 | ------------------------------------------------------------------------------- --------------- step= 329 at 0.65800 ps -------------------------------- | E(kin)+E(total)=-16.134 E(kin)=22.476 temperature=396.854 | | Etotal =-38.609 grad(E)=20.643 E(BOND)=7.378 E(ANGL)=14.220 | | E(DIHE)=0.439 E(IMPR)=1.685 E(VDW )=-0.002 E(ELEC)=-62.329 | ------------------------------------------------------------------------------- --------------- step= 330 at 0.66000 ps -------------------------------- | E(kin)+E(total)=-16.466 E(kin)=18.403 temperature=324.939 | | Etotal =-34.869 grad(E)=27.702 E(BOND)=8.228 E(ANGL)=16.752 | | E(DIHE)=0.451 E(IMPR)=2.484 E(VDW )=0.916 E(ELEC)=-63.701 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-16.057 E(kin)=20.917 temperature=369.336 | | Etotal =-36.975 grad(E)=21.228 E(BOND)=5.925 E(ANGL)=15.683 | | E(DIHE)=0.536 E(IMPR)=2.488 E(VDW )=-0.547 E(ELEC)=-61.059 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.344 E(kin)=2.892 temperature=51.055 | | Etotal =3.063 grad(E)=5.034 E(BOND)=1.775 E(ANGL)=1.280 | | E(DIHE)=0.109 E(IMPR)=0.678 E(VDW )=0.910 E(ELEC)=1.809 | ------------------------------------------------------------------------------- --------------- averages for last 330 steps ----------------------------- | E(kin)+E(total)=-14.923 E(kin)=16.876 temperature=297.977 | | Etotal =-31.799 grad(E)=24.265 E(BOND)=6.327 E(ANGL)=12.384 | | E(DIHE)=1.979 E(IMPR)=4.400 E(VDW )=-0.334 E(ELEC)=-56.554 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 330 steps ----------------------- | E(kin)+E(total)=1.173 E(kin)=2.704 temperature=47.737 | | Etotal =2.863 grad(E)=3.082 E(BOND)=1.798 E(ANGL)=2.823 | | E(DIHE)=1.227 E(IMPR)=1.657 E(VDW )=1.800 E(ELEC)=3.750 | ------------------------------------------------------------------------------- --------------- step= 331 at 0.66200 ps -------------------------------- | E(kin)+E(total)=-16.127 E(kin)=14.628 temperature=258.277 | | Etotal =-30.755 grad(E)=29.724 E(BOND)=8.320 E(ANGL)=20.039 | | E(DIHE)=0.490 E(IMPR)=3.834 E(VDW )=1.976 E(ELEC)=-65.412 | ------------------------------------------------------------------------------- --------------- step= 332 at 0.66400 ps -------------------------------- | E(kin)+E(total)=-16.489 E(kin)=15.142 temperature=267.367 | | Etotal =-31.632 grad(E)=23.561 E(BOND)=4.988 E(ANGL)=21.938 | | E(DIHE)=0.509 E(IMPR)=5.088 E(VDW )=3.057 E(ELEC)=-67.211 | ------------------------------------------------------------------------------- --------------- step= 333 at 0.66600 ps -------------------------------- | E(kin)+E(total)=-16.562 E(kin)=16.311 temperature=288.007 | | Etotal =-32.873 grad(E)=19.732 E(BOND)=3.543 E(ANGL)=21.934 | | E(DIHE)=0.480 E(IMPR)=6.077 E(VDW )=3.373 E(ELEC)=-68.280 | ------------------------------------------------------------------------------- --------------- step= 334 at 0.66800 ps -------------------------------- | E(kin)+E(total)=-16.269 E(kin)=15.734 temperature=277.812 | | Etotal =-32.002 grad(E)=24.322 E(BOND)=5.569 E(ANGL)=20.711 | | E(DIHE)=0.407 E(IMPR)=7.053 E(VDW )=2.466 E(ELEC)=-68.208 | ------------------------------------------------------------------------------- --------------- step= 335 at 0.67000 ps -------------------------------- | E(kin)+E(total)=-16.543 E(kin)=14.675 temperature=259.117 | | Etotal =-31.219 grad(E)=27.075 E(BOND)=6.186 E(ANGL)=20.158 | | E(DIHE)=0.336 E(IMPR)=8.178 E(VDW )=1.398 E(ELEC)=-67.476 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-16.398 E(kin)=15.298 temperature=270.116 | | Etotal =-31.696 grad(E)=24.883 E(BOND)=5.721 E(ANGL)=20.956 | | E(DIHE)=0.444 E(IMPR)=6.046 E(VDW )=2.454 E(ELEC)=-67.318 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.171 E(kin)=0.645 temperature=11.384 | | Etotal =0.721 grad(E)=3.371 E(BOND)=1.567 E(ANGL)=0.832 | | E(DIHE)=0.064 E(IMPR)=1.508 E(VDW )=0.714 E(ELEC)=1.038 | ------------------------------------------------------------------------------- --------------- averages for last 335 steps ----------------------------- | E(kin)+E(total)=-14.945 E(kin)=16.852 temperature=297.561 | | Etotal =-31.797 grad(E)=24.274 E(BOND)=6.318 E(ANGL)=12.512 | | E(DIHE)=1.956 E(IMPR)=4.424 E(VDW )=-0.293 E(ELEC)=-56.714 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 335 steps ----------------------- | E(kin)+E(total)=1.178 E(kin)=2.691 temperature=47.520 | | Etotal =2.843 grad(E)=3.088 E(BOND)=1.796 E(ANGL)=2.990 | | E(DIHE)=1.232 E(IMPR)=1.667 E(VDW )=1.821 E(ELEC)=3.946 | ------------------------------------------------------------------------------- --------------- step= 336 at 0.67200 ps -------------------------------- | E(kin)+E(total)=-15.845 E(kin)=12.286 temperature=216.939 | | Etotal =-28.131 grad(E)=27.405 E(BOND)=7.537 E(ANGL)=20.665 | | E(DIHE)=0.294 E(IMPR)=9.276 E(VDW )=0.933 E(ELEC)=-66.837 | ------------------------------------------------------------------------------- --------------- step= 337 at 0.67400 ps -------------------------------- | E(kin)+E(total)=-16.129 E(kin)=14.008 temperature=247.344 | | Etotal =-30.137 grad(E)=23.657 E(BOND)=4.749 E(ANGL)=20.605 | | E(DIHE)=0.255 E(IMPR)=10.032 E(VDW )=0.994 E(ELEC)=-66.772 | ------------------------------------------------------------------------------- --------------- step= 338 at 0.67600 ps -------------------------------- | E(kin)+E(total)=-16.095 E(kin)=16.144 temperature=285.062 | | Etotal =-32.240 grad(E)=21.728 E(BOND)=4.023 E(ANGL)=18.972 | | E(DIHE)=0.199 E(IMPR)=10.381 E(VDW )=1.339 E(ELEC)=-67.155 | ------------------------------------------------------------------------------- --------------- step= 339 at 0.67800 ps -------------------------------- | E(kin)+E(total)=-15.662 E(kin)=16.632 temperature=293.675 | | Etotal =-32.295 grad(E)=24.008 E(BOND)=6.389 E(ANGL)=16.406 | | E(DIHE)=0.136 E(IMPR)=10.633 E(VDW )=1.772 E(ELEC)=-67.631 | ------------------------------------------------------------------------------- --------------- step= 340 at 0.68000 ps -------------------------------- | E(kin)+E(total)=-16.192 E(kin)=17.437 temperature=307.881 | | Etotal =-33.629 grad(E)=25.433 E(BOND)=6.569 E(ANGL)=14.625 | | E(DIHE)=0.105 E(IMPR)=11.165 E(VDW )=2.112 E(ELEC)=-68.205 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-15.985 E(kin)=15.302 temperature=270.180 | | Etotal =-31.286 grad(E)=24.446 E(BOND)=5.853 E(ANGL)=18.255 | | E(DIHE)=0.198 E(IMPR)=10.298 E(VDW )=1.430 E(ELEC)=-67.320 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.200 E(kin)=1.887 temperature=33.319 | | Etotal =1.933 grad(E)=1.894 E(BOND)=1.281 E(ANGL)=2.385 | | E(DIHE)=0.071 E(IMPR)=0.630 E(VDW )=0.453 E(ELEC)=0.537 | ------------------------------------------------------------------------------- --------------- averages for last 340 steps ----------------------------- | E(kin)+E(total)=-14.960 E(kin)=16.830 temperature=297.158 | | Etotal =-31.789 grad(E)=24.277 E(BOND)=6.311 E(ANGL)=12.596 | | E(DIHE)=1.930 E(IMPR)=4.511 E(VDW )=-0.267 E(ELEC)=-56.870 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 340 steps ----------------------- | E(kin)+E(total)=1.176 E(kin)=2.688 temperature=47.456 | | Etotal =2.833 grad(E)=3.074 E(BOND)=1.790 E(ANGL)=3.061 | | E(DIHE)=1.241 E(IMPR)=1.801 E(VDW )=1.820 E(ELEC)=4.120 | ------------------------------------------------------------------------------- --------------- step= 341 at 0.68200 ps -------------------------------- | E(kin)+E(total)=-15.453 E(kin)=15.587 temperature=275.211 | | Etotal =-31.039 grad(E)=28.241 E(BOND)=9.543 E(ANGL)=14.110 | | E(DIHE)=0.131 E(IMPR)=11.926 E(VDW )=2.285 E(ELEC)=-69.034 | ------------------------------------------------------------------------------- --------------- step= 342 at 0.68400 ps -------------------------------- | E(kin)+E(total)=-15.921 E(kin)=16.915 temperature=298.669 | | Etotal =-32.836 grad(E)=25.145 E(BOND)=8.038 E(ANGL)=14.184 | | E(DIHE)=0.192 E(IMPR)=12.270 E(VDW )=2.401 E(ELEC)=-69.923 | ------------------------------------------------------------------------------- --------------- step= 343 at 0.68600 ps -------------------------------- | E(kin)+E(total)=-15.917 E(kin)=17.836 temperature=314.938 | | Etotal =-33.754 grad(E)=22.683 E(BOND)=7.847 E(ANGL)=14.374 | | E(DIHE)=0.248 E(IMPR)=11.437 E(VDW )=2.545 E(ELEC)=-70.207 | ------------------------------------------------------------------------------- --------------- step= 344 at 0.68800 ps -------------------------------- | E(kin)+E(total)=-15.539 E(kin)=17.525 temperature=309.446 | | Etotal =-33.065 grad(E)=25.387 E(BOND)=9.550 E(ANGL)=14.900 | | E(DIHE)=0.281 E(IMPR)=9.285 E(VDW )=2.440 E(ELEC)=-69.521 | ------------------------------------------------------------------------------- --------------- step= 345 at 0.69000 ps -------------------------------- | E(kin)+E(total)=-16.261 E(kin)=18.457 temperature=325.902 | | Etotal =-34.719 grad(E)=24.511 E(BOND)=8.100 E(ANGL)=16.582 | | E(DIHE)=0.313 E(IMPR)=6.538 E(VDW )=1.869 E(ELEC)=-68.121 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-15.818 E(kin)=17.264 temperature=304.833 | | Etotal =-33.083 grad(E)=25.193 E(BOND)=8.616 E(ANGL)=14.830 | | E(DIHE)=0.233 E(IMPR)=10.291 E(VDW )=2.308 E(ELEC)=-69.361 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.293 E(kin)=0.975 temperature=17.220 | | Etotal =1.214 grad(E)=1.794 E(BOND)=0.764 E(ANGL)=0.918 | | E(DIHE)=0.065 E(IMPR)=2.145 E(VDW )=0.235 E(ELEC)=0.735 | ------------------------------------------------------------------------------- --------------- averages for last 345 steps ----------------------------- | E(kin)+E(total)=-14.972 E(kin)=16.836 temperature=297.269 | | Etotal =-31.808 grad(E)=24.290 E(BOND)=6.344 E(ANGL)=12.629 | | E(DIHE)=1.906 E(IMPR)=4.594 E(VDW )=-0.230 E(ELEC)=-57.051 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 345 steps ----------------------- | E(kin)+E(total)=1.173 E(kin)=2.671 temperature=47.166 | | Etotal =2.820 grad(E)=3.061 E(BOND)=1.801 E(ANGL)=3.052 | | E(DIHE)=1.249 E(IMPR)=1.934 E(VDW )=1.833 E(ELEC)=4.355 | ------------------------------------------------------------------------------- --------------- step= 346 at 0.69200 ps -------------------------------- | E(kin)+E(total)=-15.538 E(kin)=16.360 temperature=288.862 | | Etotal =-31.897 grad(E)=23.403 E(BOND)=9.452 E(ANGL)=19.266 | | E(DIHE)=0.352 E(IMPR)=4.269 E(VDW )=1.175 E(ELEC)=-66.412 | ------------------------------------------------------------------------------- --------------- step= 347 at 0.69400 ps -------------------------------- | E(kin)+E(total)=-16.131 E(kin)=16.498 temperature=291.298 | | Etotal =-32.629 grad(E)=21.010 E(BOND)=6.336 E(ANGL)=21.592 | | E(DIHE)=0.387 E(IMPR)=3.107 E(VDW )=0.717 E(ELEC)=-64.768 | ------------------------------------------------------------------------------- --------------- step= 348 at 0.69600 ps -------------------------------- | E(kin)+E(total)=-15.879 E(kin)=15.013 temperature=265.086 | | Etotal =-30.892 grad(E)=25.291 E(BOND)=6.676 E(ANGL)=22.017 | | E(DIHE)=0.410 E(IMPR)=2.842 E(VDW )=0.473 E(ELEC)=-63.311 | ------------------------------------------------------------------------------- --------------- step= 349 at 0.69800 ps -------------------------------- | E(kin)+E(total)=-15.443 E(kin)=14.012 temperature=247.415 | | Etotal =-29.455 grad(E)=28.857 E(BOND)=8.769 E(ANGL)=20.337 | | E(DIHE)=0.428 E(IMPR)=2.784 E(VDW )=0.267 E(ELEC)=-62.041 | ------------------------------------------------------------------------------- --------------- step= 350 at 0.70000 ps -------------------------------- | E(kin)+E(total)=-16.223 E(kin)=16.036 temperature=283.155 | | Etotal =-32.259 grad(E)=25.556 E(BOND)=6.970 E(ANGL)=18.757 | | E(DIHE)=0.462 E(IMPR)=2.499 E(VDW )=0.066 E(ELEC)=-61.012 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-15.843 E(kin)=15.584 temperature=275.164 | | Etotal =-31.427 grad(E)=24.823 E(BOND)=7.641 E(ANGL)=20.394 | | E(DIHE)=0.408 E(IMPR)=3.100 E(VDW )=0.540 E(ELEC)=-63.509 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.310 E(kin)=0.942 temperature=16.634 | | Etotal =1.143 grad(E)=2.592 E(BOND)=1.236 E(ANGL)=1.267 | | E(DIHE)=0.037 E(IMPR)=0.616 E(VDW )=0.384 E(ELEC)=1.920 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-14.985 E(kin)=16.818 temperature=296.953 | | Etotal =-31.803 grad(E)=24.298 E(BOND)=6.363 E(ANGL)=12.740 | | E(DIHE)=1.884 E(IMPR)=4.573 E(VDW )=-0.219 E(ELEC)=-57.144 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=1.170 E(kin)=2.659 temperature=46.943 | | Etotal =2.803 grad(E)=3.055 E(BOND)=1.801 E(ANGL)=3.171 | | E(DIHE)=1.252 E(IMPR)=1.929 E(VDW )=1.823 E(ELEC)=4.397 | ------------------------------------------------------------------------------- --------------- step= 351 at 0.70200 ps -------------------------------- | E(kin)+E(total)=-15.212 E(kin)=15.120 temperature=266.975 | | Etotal =-30.332 grad(E)=24.878 E(BOND)=8.794 E(ANGL)=18.611 | | E(DIHE)=0.506 E(IMPR)=2.166 E(VDW )=-0.001 E(ELEC)=-60.408 | ------------------------------------------------------------------------------- --------------- step= 352 at 0.70400 ps -------------------------------- | E(kin)+E(total)=-16.022 E(kin)=17.061 temperature=301.240 | | Etotal =-33.083 grad(E)=19.955 E(BOND)=5.310 E(ANGL)=19.096 | | E(DIHE)=0.538 E(IMPR)=2.190 E(VDW )=0.143 E(ELEC)=-60.359 | ------------------------------------------------------------------------------- --------------- step= 353 at 0.70600 ps -------------------------------- | E(kin)+E(total)=-15.519 E(kin)=15.779 temperature=278.611 | | Etotal =-31.298 grad(E)=22.057 E(BOND)=6.801 E(ANGL)=18.870 | | E(DIHE)=0.532 E(IMPR)=2.668 E(VDW )=0.361 E(ELEC)=-60.529 | ------------------------------------------------------------------------------- --------------- step= 354 at 0.70800 ps -------------------------------- | E(kin)+E(total)=-15.111 E(kin)=15.094 temperature=266.507 | | Etotal =-30.204 grad(E)=26.431 E(BOND)=9.165 E(ANGL)=16.979 | | E(DIHE)=0.482 E(IMPR)=3.327 E(VDW )=0.377 E(ELEC)=-60.534 | ------------------------------------------------------------------------------- --------------- step= 355 at 0.71000 ps -------------------------------- | E(kin)+E(total)=-16.008 E(kin)=18.007 temperature=317.951 | | Etotal =-34.015 grad(E)=25.699 E(BOND)=7.332 E(ANGL)=14.517 | | E(DIHE)=0.424 E(IMPR)=3.867 E(VDW )=0.144 E(ELEC)=-60.299 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-15.574 E(kin)=16.212 temperature=286.257 | | Etotal =-31.786 grad(E)=23.804 E(BOND)=7.480 E(ANGL)=17.615 | | E(DIHE)=0.496 E(IMPR)=2.844 E(VDW )=0.205 E(ELEC)=-60.426 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.384 E(kin)=1.147 temperature=20.245 | | Etotal =1.517 grad(E)=2.430 E(BOND)=1.397 E(ANGL)=1.718 | | E(DIHE)=0.041 E(IMPR)=0.663 E(VDW )=0.144 E(ELEC)=0.093 | ------------------------------------------------------------------------------- --------------- averages for last 355 steps ----------------------------- | E(kin)+E(total)=-14.993 E(kin)=16.809 temperature=296.803 | | Etotal =-31.803 grad(E)=24.291 E(BOND)=6.379 E(ANGL)=12.808 | | E(DIHE)=1.865 E(IMPR)=4.549 E(VDW )=-0.213 E(ELEC)=-57.190 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 355 steps ----------------------- | E(kin)+E(total)=1.164 E(kin)=2.644 temperature=46.690 | | Etotal =2.789 grad(E)=3.048 E(BOND)=1.800 E(ANGL)=3.207 | | E(DIHE)=1.254 E(IMPR)=1.928 E(VDW )=1.810 E(ELEC)=4.383 | ------------------------------------------------------------------------------- --------------- step= 356 at 0.71200 ps -------------------------------- | E(kin)+E(total)=-14.948 E(kin)=17.796 temperature=314.223 | | Etotal =-32.744 grad(E)=25.496 E(BOND)=9.373 E(ANGL)=13.289 | | E(DIHE)=0.388 E(IMPR)=4.306 E(VDW )=-0.113 E(ELEC)=-59.986 | ------------------------------------------------------------------------------- --------------- step= 357 at 0.71400 ps -------------------------------- | E(kin)+E(total)=-16.057 E(kin)=20.906 temperature=369.135 | | Etotal =-36.963 grad(E)=18.648 E(BOND)=4.056 E(ANGL)=13.682 | | E(DIHE)=0.379 E(IMPR)=5.026 E(VDW )=-0.266 E(ELEC)=-59.840 | ------------------------------------------------------------------------------- --------------- step= 358 at 0.71600 ps -------------------------------- | E(kin)+E(total)=-15.684 E(kin)=19.290 temperature=340.608 | | Etotal =-34.975 grad(E)=19.423 E(BOND)=3.954 E(ANGL)=14.496 | | E(DIHE)=0.387 E(IMPR)=6.436 E(VDW )=-0.373 E(ELEC)=-59.874 | ------------------------------------------------------------------------------- --------------- step= 359 at 0.71800 ps -------------------------------- | E(kin)+E(total)=-15.309 E(kin)=16.540 temperature=292.045 | | Etotal =-31.849 grad(E)=23.187 E(BOND)=6.126 E(ANGL)=13.744 | | E(DIHE)=0.402 E(IMPR)=8.439 E(VDW )=-0.492 E(ELEC)=-60.068 | ------------------------------------------------------------------------------- --------------- step= 360 at 0.72000 ps -------------------------------- | E(kin)+E(total)=-16.323 E(kin)=16.885 temperature=298.130 | | Etotal =-33.208 grad(E)=23.691 E(BOND)=5.073 E(ANGL)=11.908 | | E(DIHE)=0.438 E(IMPR)=10.262 E(VDW )=-0.586 E(ELEC)=-60.304 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-15.664 E(kin)=18.283 temperature=322.828 | | Etotal =-33.948 grad(E)=22.089 E(BOND)=5.716 E(ANGL)=13.424 | | E(DIHE)=0.399 E(IMPR)=6.894 E(VDW )=-0.366 E(ELEC)=-60.014 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.496 E(kin)=1.620 temperature=28.608 | | Etotal =1.819 grad(E)=2.620 E(BOND)=1.991 E(ANGL)=0.853 | | E(DIHE)=0.021 E(IMPR)=2.197 E(VDW )=0.166 E(ELEC)=0.166 | ------------------------------------------------------------------------------- --------------- averages for last 360 steps ----------------------------- | E(kin)+E(total)=-15.002 E(kin)=16.830 temperature=297.164 | | Etotal =-31.832 grad(E)=24.260 E(BOND)=6.369 E(ANGL)=12.817 | | E(DIHE)=1.844 E(IMPR)=4.581 E(VDW )=-0.215 E(ELEC)=-57.229 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 360 steps ----------------------- | E(kin)+E(total)=1.160 E(kin)=2.638 temperature=46.587 | | Etotal =2.790 grad(E)=3.053 E(BOND)=1.805 E(ANGL)=3.187 | | E(DIHE)=1.257 E(IMPR)=1.952 E(VDW )=1.798 E(ELEC)=4.365 | ------------------------------------------------------------------------------- --------------- step= 361 at 0.72200 ps -------------------------------- | E(kin)+E(total)=-15.154 E(kin)=13.968 temperature=246.639 | | Etotal =-29.123 grad(E)=27.282 E(BOND)=9.389 E(ANGL)=10.951 | | E(DIHE)=0.504 E(IMPR)=10.970 E(VDW )=-0.581 E(ELEC)=-60.355 | ------------------------------------------------------------------------------- --------------- step= 362 at 0.72400 ps -------------------------------- | E(kin)+E(total)=-16.097 E(kin)=15.821 temperature=279.357 | | Etotal =-31.918 grad(E)=23.367 E(BOND)=6.305 E(ANGL)=11.372 | | E(DIHE)=0.580 E(IMPR)=10.443 E(VDW )=-0.478 E(ELEC)=-60.140 | ------------------------------------------------------------------------------- --------------- step= 363 at 0.72600 ps -------------------------------- | E(kin)+E(total)=-15.691 E(kin)=14.822 temperature=261.707 | | Etotal =-30.512 grad(E)=22.591 E(BOND)=6.532 E(ANGL)=12.675 | | E(DIHE)=0.645 E(IMPR)=9.541 E(VDW )=-0.324 E(ELEC)=-59.581 | ------------------------------------------------------------------------------- --------------- step= 364 at 0.72800 ps -------------------------------- | E(kin)+E(total)=-15.075 E(kin)=12.665 temperature=223.630 | | Etotal =-27.741 grad(E)=24.891 E(BOND)=7.514 E(ANGL)=13.955 | | E(DIHE)=0.675 E(IMPR)=8.895 E(VDW )=-0.109 E(ELEC)=-58.671 | ------------------------------------------------------------------------------- --------------- step= 365 at 0.73000 ps -------------------------------- | E(kin)+E(total)=-15.787 E(kin)=14.352 temperature=253.420 | | Etotal =-30.140 grad(E)=24.961 E(BOND)=4.256 E(ANGL)=14.150 | | E(DIHE)=0.661 E(IMPR)=8.099 E(VDW )=0.185 E(ELEC)=-57.491 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-15.561 E(kin)=14.326 temperature=252.951 | | Etotal =-29.887 grad(E)=24.618 E(BOND)=6.799 E(ANGL)=12.621 | | E(DIHE)=0.613 E(IMPR)=9.590 E(VDW )=-0.261 E(ELEC)=-59.248 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.389 E(kin)=1.036 temperature=18.296 | | Etotal =1.398 grad(E)=1.610 E(BOND)=1.673 E(ANGL)=1.301 | | E(DIHE)=0.063 E(IMPR)=1.033 E(VDW )=0.274 E(ELEC)=1.054 | ------------------------------------------------------------------------------- --------------- averages for last 365 steps ----------------------------- | E(kin)+E(total)=-15.010 E(kin)=16.796 temperature=296.559 | | Etotal =-31.806 grad(E)=24.265 E(BOND)=6.375 E(ANGL)=12.814 | | E(DIHE)=1.828 E(IMPR)=4.650 E(VDW )=-0.216 E(ELEC)=-57.257 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 365 steps ----------------------- | E(kin)+E(total)=1.155 E(kin)=2.639 temperature=46.600 | | Etotal =2.785 grad(E)=3.038 E(BOND)=1.804 E(ANGL)=3.169 | | E(DIHE)=1.257 E(IMPR)=2.027 E(VDW )=1.786 E(ELEC)=4.343 | ------------------------------------------------------------------------------- --------------- step= 366 at 0.73200 ps -------------------------------- | E(kin)+E(total)=-14.727 E(kin)=14.587 temperature=257.560 | | Etotal =-29.314 grad(E)=26.545 E(BOND)=6.517 E(ANGL)=12.913 | | E(DIHE)=0.626 E(IMPR)=6.576 E(VDW )=0.467 E(ELEC)=-56.412 | ------------------------------------------------------------------------------- --------------- step= 367 at 0.73400 ps -------------------------------- | E(kin)+E(total)=-15.675 E(kin)=18.468 temperature=326.080 | | Etotal =-34.143 grad(E)=20.478 E(BOND)=4.220 E(ANGL)=11.661 | | E(DIHE)=0.600 E(IMPR)=4.647 E(VDW )=0.670 E(ELEC)=-55.941 | ------------------------------------------------------------------------------- --------------- step= 368 at 0.73600 ps -------------------------------- | E(kin)+E(total)=-15.183 E(kin)=17.696 temperature=312.465 | | Etotal =-32.879 grad(E)=22.925 E(BOND)=5.910 E(ANGL)=12.472 | | E(DIHE)=0.598 E(IMPR)=3.398 E(VDW )=0.850 E(ELEC)=-56.107 | ------------------------------------------------------------------------------- --------------- step= 369 at 0.73800 ps -------------------------------- | E(kin)+E(total)=-14.824 E(kin)=14.871 temperature=262.568 | | Etotal =-29.695 grad(E)=26.139 E(BOND)=6.946 E(ANGL)=14.715 | | E(DIHE)=0.597 E(IMPR)=3.670 E(VDW )=1.026 E(ELEC)=-56.647 | ------------------------------------------------------------------------------- --------------- step= 370 at 0.74000 ps -------------------------------- | E(kin)+E(total)=-15.326 E(kin)=14.556 temperature=257.014 | | Etotal =-29.882 grad(E)=24.765 E(BOND)=4.892 E(ANGL)=15.786 | | E(DIHE)=0.572 E(IMPR)=5.041 E(VDW )=1.170 E(ELEC)=-57.343 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-15.147 E(kin)=16.035 temperature=283.137 | | Etotal =-31.183 grad(E)=24.170 E(BOND)=5.697 E(ANGL)=13.510 | | E(DIHE)=0.598 E(IMPR)=4.666 E(VDW )=0.837 E(ELEC)=-56.490 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.344 E(kin)=1.692 temperature=29.880 | | Etotal =1.951 grad(E)=2.238 E(BOND)=1.011 E(ANGL)=1.516 | | E(DIHE)=0.017 E(IMPR)=1.131 E(VDW )=0.250 E(ELEC)=0.491 | ------------------------------------------------------------------------------- --------------- averages for last 370 steps ----------------------------- | E(kin)+E(total)=-15.012 E(kin)=16.785 temperature=296.377 | | Etotal =-31.797 grad(E)=24.264 E(BOND)=6.366 E(ANGL)=12.824 | | E(DIHE)=1.811 E(IMPR)=4.650 E(VDW )=-0.201 E(ELEC)=-57.246 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 370 steps ----------------------- | E(kin)+E(total)=1.148 E(kin)=2.630 temperature=46.441 | | Etotal =2.776 grad(E)=3.029 E(BOND)=1.797 E(ANGL)=3.153 | | E(DIHE)=1.256 E(IMPR)=2.018 E(VDW )=1.778 E(ELEC)=4.315 | ------------------------------------------------------------------------------- --------------- step= 371 at 0.74200 ps -------------------------------- | E(kin)+E(total)=-14.628 E(kin)=13.814 temperature=243.920 | | Etotal =-28.443 grad(E)=24.226 E(BOND)=6.025 E(ANGL)=15.897 | | E(DIHE)=0.545 E(IMPR)=5.988 E(VDW )=1.218 E(ELEC)=-58.116 | ------------------------------------------------------------------------------- --------------- step= 372 at 0.74400 ps -------------------------------- | E(kin)+E(total)=-15.286 E(kin)=16.019 temperature=282.838 | | Etotal =-31.304 grad(E)=21.489 E(BOND)=4.062 E(ANGL)=16.456 | | E(DIHE)=0.553 E(IMPR)=5.355 E(VDW )=1.236 E(ELEC)=-58.966 | ------------------------------------------------------------------------------- --------------- step= 373 at 0.74600 ps -------------------------------- | E(kin)+E(total)=-14.667 E(kin)=15.358 temperature=271.178 | | Etotal =-30.025 grad(E)=23.610 E(BOND)=6.781 E(ANGL)=17.453 | | E(DIHE)=0.619 E(IMPR)=3.525 E(VDW )=1.376 E(ELEC)=-59.779 | ------------------------------------------------------------------------------- --------------- step= 374 at 0.74800 ps -------------------------------- | E(kin)+E(total)=-14.544 E(kin)=15.510 temperature=273.865 | | Etotal =-30.054 grad(E)=25.147 E(BOND)=8.614 E(ANGL)=17.483 | | E(DIHE)=0.729 E(IMPR)=1.924 E(VDW )=1.474 E(ELEC)=-60.277 | ------------------------------------------------------------------------------- --------------- step= 375 at 0.75000 ps -------------------------------- | E(kin)+E(total)=-15.056 E(kin)=17.121 temperature=302.311 | | Etotal =-32.177 grad(E)=25.695 E(BOND)=7.418 E(ANGL)=16.752 | | E(DIHE)=0.847 E(IMPR)=1.541 E(VDW )=1.447 E(ELEC)=-60.182 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-14.836 E(kin)=15.565 temperature=274.823 | | Etotal =-30.401 grad(E)=24.033 E(BOND)=6.580 E(ANGL)=16.808 | | E(DIHE)=0.659 E(IMPR)=3.667 E(VDW )=1.350 E(ELEC)=-59.464 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.286 E(kin)=1.071 temperature=18.916 | | Etotal =1.270 grad(E)=1.463 E(BOND)=1.518 E(ANGL)=0.605 | | E(DIHE)=0.115 E(IMPR)=1.779 E(VDW )=0.106 E(ELEC)=0.817 | ------------------------------------------------------------------------------- --------------- averages for last 375 steps ----------------------------- | E(kin)+E(total)=-15.010 E(kin)=16.769 temperature=296.090 | | Etotal =-31.779 grad(E)=24.261 E(BOND)=6.369 E(ANGL)=12.877 | | E(DIHE)=1.796 E(IMPR)=4.637 E(VDW )=-0.181 E(ELEC)=-57.276 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 375 steps ----------------------- | E(kin)+E(total)=1.141 E(kin)=2.619 temperature=46.248 | | Etotal =2.766 grad(E)=3.014 E(BOND)=1.794 E(ANGL)=3.166 | | E(DIHE)=1.255 E(IMPR)=2.018 E(VDW )=1.775 E(ELEC)=4.295 | ------------------------------------------------------------------------------- --------------- step= 376 at 0.75200 ps -------------------------------- | E(kin)+E(total)=-14.293 E(kin)=16.366 temperature=288.976 | | Etotal =-30.659 grad(E)=27.606 E(BOND)=7.882 E(ANGL)=16.709 | | E(DIHE)=0.965 E(IMPR)=2.216 E(VDW )=1.467 E(ELEC)=-59.897 | ------------------------------------------------------------------------------- --------------- step= 377 at 0.75400 ps -------------------------------- | E(kin)+E(total)=-15.047 E(kin)=18.091 temperature=319.440 | | Etotal =-33.139 grad(E)=23.515 E(BOND)=4.461 E(ANGL)=16.993 | | E(DIHE)=1.089 E(IMPR)=3.066 E(VDW )=1.507 E(ELEC)=-60.254 | ------------------------------------------------------------------------------- --------------- step= 378 at 0.75600 ps -------------------------------- | E(kin)+E(total)=-14.529 E(kin)=17.051 temperature=301.065 | | Etotal =-31.580 grad(E)=24.435 E(BOND)=6.782 E(ANGL)=16.925 | | E(DIHE)=1.212 E(IMPR)=3.490 E(VDW )=1.428 E(ELEC)=-61.417 | ------------------------------------------------------------------------------- --------------- step= 379 at 0.75800 ps -------------------------------- | E(kin)+E(total)=-14.553 E(kin)=16.915 temperature=298.667 | | Etotal =-31.468 grad(E)=26.743 E(BOND)=8.673 E(ANGL)=16.460 | | E(DIHE)=1.296 E(IMPR)=3.781 E(VDW )=1.189 E(ELEC)=-62.868 | ------------------------------------------------------------------------------- --------------- step= 380 at 0.76000 ps -------------------------------- | E(kin)+E(total)=-15.035 E(kin)=17.961 temperature=317.136 | | Etotal =-32.996 grad(E)=25.543 E(BOND)=8.501 E(ANGL)=15.791 | | E(DIHE)=1.293 E(IMPR)=4.649 E(VDW )=0.916 E(ELEC)=-64.146 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-14.691 E(kin)=17.277 temperature=305.057 | | Etotal =-31.968 grad(E)=25.569 E(BOND)=7.260 E(ANGL)=16.576 | | E(DIHE)=1.171 E(IMPR)=3.440 E(VDW )=1.301 E(ELEC)=-61.716 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.300 E(kin)=0.655 temperature=11.560 | | Etotal =0.953 grad(E)=1.486 E(BOND)=1.548 E(ANGL)=0.434 | | E(DIHE)=0.128 E(IMPR)=0.802 E(VDW )=0.222 E(ELEC)=1.598 | ------------------------------------------------------------------------------- --------------- averages for last 380 steps ----------------------------- | E(kin)+E(total)=-15.005 E(kin)=16.776 temperature=296.208 | | Etotal =-31.781 grad(E)=24.278 E(BOND)=6.381 E(ANGL)=12.925 | | E(DIHE)=1.787 E(IMPR)=4.621 E(VDW )=-0.161 E(ELEC)=-57.334 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 380 steps ----------------------- | E(kin)+E(total)=1.135 E(kin)=2.604 temperature=45.973 | | Etotal =2.750 grad(E)=3.002 E(BOND)=1.794 E(ANGL)=3.174 | | E(DIHE)=1.249 E(IMPR)=2.011 E(VDW )=1.772 E(ELEC)=4.300 | ------------------------------------------------------------------------------- --------------- step= 381 at 0.76200 ps -------------------------------- | E(kin)+E(total)=-14.338 E(kin)=16.990 temperature=299.990 | | Etotal =-31.328 grad(E)=24.935 E(BOND)=10.379 E(ANGL)=15.358 | | E(DIHE)=1.196 E(IMPR)=6.263 E(VDW )=0.802 E(ELEC)=-65.327 | ------------------------------------------------------------------------------- --------------- step= 382 at 0.76400 ps -------------------------------- | E(kin)+E(total)=-15.143 E(kin)=18.847 temperature=332.772 | | Etotal =-33.989 grad(E)=24.302 E(BOND)=6.886 E(ANGL)=15.635 | | E(DIHE)=1.050 E(IMPR)=8.124 E(VDW )=0.905 E(ELEC)=-66.591 | ------------------------------------------------------------------------------- --------------- step= 383 at 0.76600 ps -------------------------------- | E(kin)+E(total)=-14.710 E(kin)=17.823 temperature=314.706 | | Etotal =-32.533 grad(E)=26.597 E(BOND)=7.124 E(ANGL)=16.412 | | E(DIHE)=0.913 E(IMPR)=9.696 E(VDW )=1.043 E(ELEC)=-67.721 | ------------------------------------------------------------------------------- --------------- step= 384 at 0.76800 ps -------------------------------- | E(kin)+E(total)=-14.692 E(kin)=17.330 temperature=305.994 | | Etotal =-32.022 grad(E)=25.230 E(BOND)=7.083 E(ANGL)=16.499 | | E(DIHE)=0.809 E(IMPR)=10.859 E(VDW )=0.968 E(ELEC)=-68.239 | ------------------------------------------------------------------------------- --------------- step= 385 at 0.77000 ps -------------------------------- | E(kin)+E(total)=-15.394 E(kin)=17.727 temperature=313.008 | | Etotal =-33.122 grad(E)=22.529 E(BOND)=5.676 E(ANGL)=15.596 | | E(DIHE)=0.735 E(IMPR)=11.852 E(VDW )=0.772 E(ELEC)=-67.752 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-14.855 E(kin)=17.743 temperature=313.294 | | Etotal =-32.599 grad(E)=24.718 E(BOND)=7.430 E(ANGL)=15.900 | | E(DIHE)=0.941 E(IMPR)=9.359 E(VDW )=0.898 E(ELEC)=-67.126 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.371 E(kin)=0.626 temperature=11.061 | | Etotal =0.912 grad(E)=1.327 E(BOND)=1.567 E(ANGL)=0.464 | | E(DIHE)=0.166 E(IMPR)=1.984 E(VDW )=0.101 E(ELEC)=1.050 | ------------------------------------------------------------------------------- --------------- averages for last 385 steps ----------------------------- | E(kin)+E(total)=-15.003 E(kin)=16.788 temperature=296.430 | | Etotal =-31.792 grad(E)=24.284 E(BOND)=6.394 E(ANGL)=12.964 | | E(DIHE)=1.776 E(IMPR)=4.683 E(VDW )=-0.147 E(ELEC)=-57.462 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 385 steps ----------------------- | E(kin)+E(total)=1.128 E(kin)=2.590 temperature=45.732 | | Etotal =2.735 grad(E)=2.987 E(BOND)=1.795 E(ANGL)=3.172 | | E(DIHE)=1.244 E(IMPR)=2.081 E(VDW )=1.764 E(ELEC)=4.415 | ------------------------------------------------------------------------------- --------------- step= 386 at 0.77200 ps -------------------------------- | E(kin)+E(total)=-14.564 E(kin)=13.961 temperature=246.504 | | Etotal =-28.525 grad(E)=27.370 E(BOND)=9.036 E(ANGL)=14.906 | | E(DIHE)=0.692 E(IMPR)=12.827 E(VDW )=0.703 E(ELEC)=-66.689 | ------------------------------------------------------------------------------- --------------- step= 387 at 0.77400 ps -------------------------------- | E(kin)+E(total)=-15.017 E(kin)=12.650 temperature=223.356 | | Etotal =-27.667 grad(E)=29.609 E(BOND)=8.640 E(ANGL)=14.900 | | E(DIHE)=0.677 E(IMPR)=13.400 E(VDW )=0.743 E(ELEC)=-66.027 | ------------------------------------------------------------------------------- --------------- step= 388 at 0.77600 ps -------------------------------- | E(kin)+E(total)=-14.439 E(kin)=11.634 temperature=205.415 | | Etotal =-26.073 grad(E)=29.636 E(BOND)=10.533 E(ANGL)=15.254 | | E(DIHE)=0.681 E(IMPR)=12.794 E(VDW )=0.772 E(ELEC)=-66.107 | ------------------------------------------------------------------------------- --------------- step= 389 at 0.77800 ps -------------------------------- | E(kin)+E(total)=-14.094 E(kin)=14.838 temperature=261.986 | | Etotal =-28.931 grad(E)=27.316 E(BOND)=9.756 E(ANGL)=15.595 | | E(DIHE)=0.694 E(IMPR)=10.654 E(VDW )=0.823 E(ELEC)=-66.454 | ------------------------------------------------------------------------------- --------------- step= 390 at 0.78000 ps -------------------------------- | E(kin)+E(total)=-14.952 E(kin)=21.999 temperature=388.432 | | Etotal =-36.951 grad(E)=20.575 E(BOND)=4.458 E(ANGL)=15.785 | | E(DIHE)=0.713 E(IMPR)=7.691 E(VDW )=1.020 E(ELEC)=-66.617 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-14.613 E(kin)=15.016 temperature=265.139 | | Etotal =-29.629 grad(E)=26.901 E(BOND)=8.485 E(ANGL)=15.288 | | E(DIHE)=0.692 E(IMPR)=11.473 E(VDW )=0.812 E(ELEC)=-66.379 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.341 E(kin)=3.659 temperature=64.608 | | Etotal =3.790 grad(E)=3.323 E(BOND)=2.114 E(ANGL)=0.357 | | E(DIHE)=0.013 E(IMPR)=2.110 E(VDW )=0.111 E(ELEC)=0.267 | ------------------------------------------------------------------------------- --------------- averages for last 390 steps ----------------------------- | E(kin)+E(total)=-14.998 E(kin)=16.766 temperature=296.029 | | Etotal =-31.764 grad(E)=24.317 E(BOND)=6.421 E(ANGL)=12.994 | | E(DIHE)=1.762 E(IMPR)=4.770 E(VDW )=-0.135 E(ELEC)=-57.576 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 390 steps ----------------------- | E(kin)+E(total)=1.122 E(kin)=2.614 temperature=46.157 | | Etotal =2.762 grad(E)=3.006 E(BOND)=1.815 E(ANGL)=3.162 | | E(DIHE)=1.242 E(IMPR)=2.218 E(VDW )=1.756 E(ELEC)=4.500 | ------------------------------------------------------------------------------- --------------- step= 391 at 0.78200 ps -------------------------------- | E(kin)+E(total)=-14.304 E(kin)=23.222 temperature=410.036 | | Etotal =-37.526 grad(E)=18.646 E(BOND)=5.543 E(ANGL)=16.315 | | E(DIHE)=0.742 E(IMPR)=5.200 E(VDW )=1.514 E(ELEC)=-66.841 | ------------------------------------------------------------------------------- --------------- step= 392 at 0.78400 ps -------------------------------- | E(kin)+E(total)=-15.022 E(kin)=22.242 temperature=392.734 | | Etotal =-37.264 grad(E)=21.736 E(BOND)=5.264 E(ANGL)=17.799 | | E(DIHE)=0.788 E(IMPR)=3.879 E(VDW )=2.423 E(ELEC)=-67.416 | ------------------------------------------------------------------------------- --------------- step= 393 at 0.78600 ps -------------------------------- | E(kin)+E(total)=-14.632 E(kin)=17.342 temperature=306.206 | | Etotal =-31.974 grad(E)=30.032 E(BOND)=8.607 E(ANGL)=19.701 | | E(DIHE)=0.841 E(IMPR)=3.401 E(VDW )=3.410 E(ELEC)=-67.935 | ------------------------------------------------------------------------------- --------------- step= 394 at 0.78800 ps -------------------------------- | E(kin)+E(total)=-14.329 E(kin)=15.135 temperature=267.238 | | Etotal =-29.464 grad(E)=31.666 E(BOND)=10.488 E(ANGL)=20.047 | | E(DIHE)=0.875 E(IMPR)=3.084 E(VDW )=3.617 E(ELEC)=-67.576 | ------------------------------------------------------------------------------- --------------- step= 395 at 0.79000 ps -------------------------------- | E(kin)+E(total)=-15.368 E(kin)=18.734 temperature=330.787 | | Etotal =-34.102 grad(E)=23.909 E(BOND)=6.824 E(ANGL)=18.327 | | E(DIHE)=0.869 E(IMPR)=2.712 E(VDW )=3.085 E(ELEC)=-65.920 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-14.731 E(kin)=19.335 temperature=341.400 | | Etotal =-34.066 grad(E)=25.198 E(BOND)=7.345 E(ANGL)=18.438 | | E(DIHE)=0.823 E(IMPR)=3.655 E(VDW )=2.810 E(ELEC)=-67.138 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.411 E(kin)=3.018 temperature=53.287 | | Etotal =3.090 grad(E)=4.935 E(BOND)=1.966 E(ANGL)=1.350 | | E(DIHE)=0.051 E(IMPR)=0.862 E(VDW )=0.764 E(ELEC)=0.704 | ------------------------------------------------------------------------------- --------------- averages for last 395 steps ----------------------------- | E(kin)+E(total)=-14.995 E(kin)=16.798 temperature=296.603 | | Etotal =-31.793 grad(E)=24.328 E(BOND)=6.433 E(ANGL)=13.063 | | E(DIHE)=1.751 E(IMPR)=4.756 E(VDW )=-0.098 E(ELEC)=-57.697 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 395 steps ----------------------- | E(kin)+E(total)=1.117 E(kin)=2.635 temperature=46.532 | | Etotal =2.779 grad(E)=3.040 E(BOND)=1.820 E(ANGL)=3.204 | | E(DIHE)=1.239 E(IMPR)=2.209 E(VDW )=1.778 E(ELEC)=4.598 | ------------------------------------------------------------------------------- --------------- step= 396 at 0.79200 ps -------------------------------- | E(kin)+E(total)=-14.627 E(kin)=19.030 temperature=336.019 | | Etotal =-33.657 grad(E)=23.031 E(BOND)=7.702 E(ANGL)=16.232 | | E(DIHE)=0.838 E(IMPR)=2.686 E(VDW )=2.616 E(ELEC)=-63.731 | ------------------------------------------------------------------------------- --------------- step= 397 at 0.79400 ps -------------------------------- | E(kin)+E(total)=-15.349 E(kin)=19.625 temperature=346.512 | | Etotal =-34.974 grad(E)=24.074 E(BOND)=6.066 E(ANGL)=14.684 | | E(DIHE)=0.800 E(IMPR)=3.413 E(VDW )=2.270 E(ELEC)=-62.208 | ------------------------------------------------------------------------------- --------------- step= 398 at 0.79600 ps -------------------------------- | E(kin)+E(total)=-14.987 E(kin)=16.532 temperature=291.898 | | Etotal =-31.519 grad(E)=25.942 E(BOND)=9.178 E(ANGL)=13.573 | | E(DIHE)=0.761 E(IMPR)=4.699 E(VDW )=1.773 E(ELEC)=-61.501 | ------------------------------------------------------------------------------- --------------- step= 399 at 0.79800 ps -------------------------------- | E(kin)+E(total)=-14.550 E(kin)=14.365 temperature=253.648 | | Etotal =-28.915 grad(E)=27.527 E(BOND)=11.376 E(ANGL)=12.898 | | E(DIHE)=0.715 E(IMPR)=5.795 E(VDW )=1.112 E(ELEC)=-60.812 | ------------------------------------------------------------------------------- --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15.495 E(kin)=16.952 temperature=299.316 | | Etotal =-32.447 grad(E)=25.010 E(BOND)=7.378 E(ANGL)=12.769 | | E(DIHE)=0.666 E(IMPR)=6.051 E(VDW )=0.427 E(ELEC)=-59.738 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-15.002 E(kin)=17.301 temperature=305.479 | | Etotal =-32.302 grad(E)=25.117 E(BOND)=8.340 E(ANGL)=14.031 | | E(DIHE)=0.756 E(IMPR)=4.529 E(VDW )=1.640 E(ELEC)=-61.598 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.377 E(kin)=1.883 temperature=33.242 | | Etotal =2.053 grad(E)=1.545 E(BOND)=1.812 E(ANGL)=1.293 | | E(DIHE)=0.061 E(IMPR)=1.311 E(VDW )=0.789 E(ELEC)=1.342 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-14.995 E(kin)=16.804 temperature=296.714 | | Etotal =-31.800 grad(E)=24.338 E(BOND)=6.457 E(ANGL)=13.075 | | E(DIHE)=1.738 E(IMPR)=4.753 E(VDW )=-0.076 E(ELEC)=-57.746 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=1.110 E(kin)=2.628 temperature=46.399 | | Etotal =2.771 grad(E)=3.027 E(BOND)=1.832 E(ANGL)=3.189 | | E(DIHE)=1.236 E(IMPR)=2.200 E(VDW )=1.780 E(ELEC)=4.593 | ------------------------------------------------------------------------------- --------------- step= 401 at 0.80200 ps -------------------------------- | E(kin)+E(total)=-14.560 E(kin)=16.604 temperature=293.169 | | Etotal =-31.164 grad(E)=24.358 E(BOND)=8.590 E(ANGL)=13.207 | | E(DIHE)=0.618 E(IMPR)=5.523 E(VDW )=-0.206 E(ELEC)=-58.894 | ------------------------------------------------------------------------------- --------------- step= 402 at 0.80400 ps -------------------------------- | E(kin)+E(total)=-15.343 E(kin)=18.296 temperature=323.054 | | Etotal =-33.639 grad(E)=21.860 E(BOND)=6.263 E(ANGL)=14.238 | | E(DIHE)=0.579 E(IMPR)=4.904 E(VDW )=-0.786 E(ELEC)=-58.836 | ------------------------------------------------------------------------------- --------------- step= 403 at 0.80600 ps -------------------------------- | E(kin)+E(total)=-14.982 E(kin)=16.536 temperature=291.975 | | Etotal =-31.518 grad(E)=26.667 E(BOND)=8.175 E(ANGL)=15.358 | | E(DIHE)=0.551 E(IMPR)=4.770 E(VDW )=-1.268 E(ELEC)=-59.105 | ------------------------------------------------------------------------------- --------------- step= 404 at 0.80800 ps -------------------------------- | E(kin)+E(total)=-14.469 E(kin)=14.871 temperature=262.581 | | Etotal =-29.341 grad(E)=29.902 E(BOND)=10.190 E(ANGL)=15.345 | | E(DIHE)=0.528 E(IMPR)=5.027 E(VDW )=-1.643 E(ELEC)=-58.788 | ------------------------------------------------------------------------------- --------------- step= 405 at 0.81000 ps -------------------------------- | E(kin)+E(total)=-15.461 E(kin)=17.573 temperature=310.287 | | Etotal =-33.034 grad(E)=24.514 E(BOND)=7.137 E(ANGL)=13.730 | | E(DIHE)=0.502 E(IMPR)=5.194 E(VDW )=-1.963 E(ELEC)=-57.633 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-14.963 E(kin)=16.776 temperature=296.213 | | Etotal =-31.739 grad(E)=25.460 E(BOND)=8.071 E(ANGL)=14.376 | | E(DIHE)=0.556 E(IMPR)=5.084 E(VDW )=-1.173 E(ELEC)=-58.651 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.400 E(kin)=1.154 temperature=20.381 | | Etotal =1.511 grad(E)=2.693 E(BOND)=1.335 E(ANGL)=0.861 | | E(DIHE)=0.040 E(IMPR)=0.260 E(VDW )=0.623 E(ELEC)=0.520 | ------------------------------------------------------------------------------- --------------- averages for last 405 steps ----------------------------- | E(kin)+E(total)=-14.995 E(kin)=16.804 temperature=296.708 | | Etotal =-31.799 grad(E)=24.352 E(BOND)=6.477 E(ANGL)=13.091 | | E(DIHE)=1.724 E(IMPR)=4.757 E(VDW )=-0.090 E(ELEC)=-57.757 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 405 steps ----------------------- | E(kin)+E(total)=1.104 E(kin)=2.615 temperature=46.168 | | Etotal =2.759 grad(E)=3.026 E(BOND)=1.835 E(ANGL)=3.174 | | E(DIHE)=1.235 E(IMPR)=2.187 E(VDW )=1.774 E(ELEC)=4.566 | ------------------------------------------------------------------------------- --------------- step= 406 at 0.81200 ps -------------------------------- | E(kin)+E(total)=-14.452 E(kin)=17.058 temperature=301.185 | | Etotal =-31.509 grad(E)=22.832 E(BOND)=9.843 E(ANGL)=11.658 | | E(DIHE)=0.488 E(IMPR)=5.068 E(VDW )=-2.243 E(ELEC)=-56.323 | ------------------------------------------------------------------------------- --------------- step= 407 at 0.81400 ps -------------------------------- | E(kin)+E(total)=-15.300 E(kin)=19.427 temperature=343.030 | | Etotal =-34.728 grad(E)=21.664 E(BOND)=7.542 E(ANGL)=10.336 | | E(DIHE)=0.510 E(IMPR)=4.996 E(VDW )=-2.479 E(ELEC)=-55.633 | ------------------------------------------------------------------------------- --------------- step= 408 at 0.81600 ps -------------------------------- | E(kin)+E(total)=-15.147 E(kin)=18.386 temperature=324.639 | | Etotal =-33.533 grad(E)=24.139 E(BOND)=8.190 E(ANGL)=10.416 | | E(DIHE)=0.582 E(IMPR)=5.481 E(VDW )=-2.671 E(ELEC)=-55.530 | ------------------------------------------------------------------------------- --------------- step= 409 at 0.81800 ps -------------------------------- | E(kin)+E(total)=-14.565 E(kin)=15.447 temperature=272.739 | | Etotal =-30.012 grad(E)=25.409 E(BOND)=9.126 E(ANGL)=11.863 | | E(DIHE)=0.684 E(IMPR)=6.478 E(VDW )=-2.815 E(ELEC)=-55.349 | ------------------------------------------------------------------------------- --------------- step= 410 at 0.82000 ps -------------------------------- | E(kin)+E(total)=-15.434 E(kin)=16.367 temperature=288.991 | | Etotal =-31.801 grad(E)=23.026 E(BOND)=4.731 E(ANGL)=13.225 | | E(DIHE)=0.767 E(IMPR)=7.283 E(VDW )=-2.919 E(ELEC)=-54.889 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-14.980 E(kin)=17.337 temperature=306.117 | | Etotal =-32.317 grad(E)=23.414 E(BOND)=7.887 E(ANGL)=11.500 | | E(DIHE)=0.606 E(IMPR)=5.861 E(VDW )=-2.625 E(ELEC)=-55.545 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.397 E(kin)=1.419 temperature=25.049 | | Etotal =1.645 grad(E)=1.270 E(BOND)=1.762 E(ANGL)=1.064 | | E(DIHE)=0.106 E(IMPR)=0.886 E(VDW )=0.242 E(ELEC)=0.465 | ------------------------------------------------------------------------------- --------------- averages for last 410 steps ----------------------------- | E(kin)+E(total)=-14.995 E(kin)=16.811 temperature=296.822 | | Etotal =-31.805 grad(E)=24.341 E(BOND)=6.494 E(ANGL)=13.071 | | E(DIHE)=1.710 E(IMPR)=4.770 E(VDW )=-0.121 E(ELEC)=-57.730 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 410 steps ----------------------- | E(kin)+E(total)=1.099 E(kin)=2.604 temperature=45.980 | | Etotal =2.749 grad(E)=3.012 E(BOND)=1.841 E(ANGL)=3.162 | | E(DIHE)=1.234 E(IMPR)=2.179 E(VDW )=1.785 E(ELEC)=4.544 | ------------------------------------------------------------------------------- --------------- step= 411 at 0.82200 ps -------------------------------- | E(kin)+E(total)=-14.541 E(kin)=15.437 temperature=272.578 | | Etotal =-29.979 grad(E)=25.248 E(BOND)=6.138 E(ANGL)=13.618 | | E(DIHE)=0.786 E(IMPR)=7.264 E(VDW )=-3.000 E(ELEC)=-54.785 | ------------------------------------------------------------------------------- --------------- step= 412 at 0.82400 ps -------------------------------- | E(kin)+E(total)=-15.235 E(kin)=17.741 temperature=313.257 | | Etotal =-32.976 grad(E)=21.348 E(BOND)=4.493 E(ANGL)=13.793 | | E(DIHE)=0.744 E(IMPR)=6.520 E(VDW )=-3.035 E(ELEC)=-55.491 | ------------------------------------------------------------------------------- --------------- step= 413 at 0.82600 ps -------------------------------- | E(kin)+E(total)=-14.929 E(kin)=18.083 temperature=319.285 | | Etotal =-33.012 grad(E)=22.305 E(BOND)=5.334 E(ANGL)=14.757 | | E(DIHE)=0.674 E(IMPR)=5.694 E(VDW )=-2.984 E(ELEC)=-56.487 | ------------------------------------------------------------------------------- --------------- step= 414 at 0.82800 ps -------------------------------- | E(kin)+E(total)=-14.777 E(kin)=17.272 temperature=304.965 | | Etotal =-32.049 grad(E)=23.555 E(BOND)=5.414 E(ANGL)=16.459 | | E(DIHE)=0.615 E(IMPR)=5.230 E(VDW )=-2.901 E(ELEC)=-56.866 | ------------------------------------------------------------------------------- --------------- step= 415 at 0.83000 ps -------------------------------- | E(kin)+E(total)=-15.315 E(kin)=17.009 temperature=300.326 | | Etotal =-32.324 grad(E)=21.075 E(BOND)=3.336 E(ANGL)=18.069 | | E(DIHE)=0.596 E(IMPR)=4.997 E(VDW )=-2.891 E(ELEC)=-56.431 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-14.959 E(kin)=17.108 temperature=302.082 | | Etotal =-32.068 grad(E)=22.706 E(BOND)=4.943 E(ANGL)=15.339 | | E(DIHE)=0.683 E(IMPR)=5.941 E(VDW )=-2.962 E(ELEC)=-56.012 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.287 E(kin)=0.914 temperature=16.141 | | Etotal =1.109 grad(E)=1.540 E(BOND)=0.958 E(ANGL)=1.697 | | E(DIHE)=0.073 E(IMPR)=0.842 E(VDW )=0.056 E(ELEC)=0.762 | ------------------------------------------------------------------------------- --------------- averages for last 415 steps ----------------------------- | E(kin)+E(total)=-14.994 E(kin)=16.814 temperature=296.886 | | Etotal =-31.808 grad(E)=24.321 E(BOND)=6.475 E(ANGL)=13.099 | | E(DIHE)=1.698 E(IMPR)=4.784 E(VDW )=-0.155 E(ELEC)=-57.709 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 415 steps ----------------------- | E(kin)+E(total)=1.092 E(kin)=2.591 temperature=45.740 | | Etotal =2.735 grad(E)=3.004 E(BOND)=1.841 E(ANGL)=3.158 | | E(DIHE)=1.232 E(IMPR)=2.172 E(VDW )=1.801 E(ELEC)=4.522 | ------------------------------------------------------------------------------- --------------- step= 416 at 0.83200 ps -------------------------------- | E(kin)+E(total)=-14.560 E(kin)=14.726 temperature=260.015 | | Etotal =-29.286 grad(E)=22.070 E(BOND)=4.999 E(ANGL)=19.243 | | E(DIHE)=0.612 E(IMPR)=4.568 E(VDW )=-2.944 E(ELEC)=-55.764 | ------------------------------------------------------------------------------- --------------- step= 417 at 0.83400 ps -------------------------------- | E(kin)+E(total)=-15.144 E(kin)=15.979 temperature=282.145 | | Etotal =-31.124 grad(E)=21.603 E(BOND)=3.486 E(ANGL)=19.506 | | E(DIHE)=0.639 E(IMPR)=3.647 E(VDW )=-2.991 E(ELEC)=-55.410 | ------------------------------------------------------------------------------- --------------- step= 418 at 0.83600 ps -------------------------------- | E(kin)+E(total)=-14.662 E(kin)=16.771 temperature=296.125 | | Etotal =-31.433 grad(E)=23.202 E(BOND)=5.708 E(ANGL)=18.088 | | E(DIHE)=0.669 E(IMPR)=2.325 E(VDW )=-3.004 E(ELEC)=-55.219 | ------------------------------------------------------------------------------- --------------- step= 419 at 0.83800 ps -------------------------------- | E(kin)+E(total)=-14.785 E(kin)=19.440 temperature=343.251 | | Etotal =-34.225 grad(E)=21.157 E(BOND)=6.266 E(ANGL)=15.303 | | E(DIHE)=0.714 E(IMPR)=1.104 E(VDW )=-2.957 E(ELEC)=-54.656 | ------------------------------------------------------------------------------- --------------- step= 420 at 0.84000 ps -------------------------------- | E(kin)+E(total)=-15.437 E(kin)=21.788 temperature=384.704 | | Etotal =-37.225 grad(E)=18.899 E(BOND)=5.618 E(ANGL)=12.433 | | E(DIHE)=0.769 E(IMPR)=0.595 E(VDW )=-2.861 E(ELEC)=-53.779 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-14.918 E(kin)=17.741 temperature=313.248 | | Etotal =-32.658 grad(E)=21.386 E(BOND)=5.215 E(ANGL)=16.915 | | E(DIHE)=0.680 E(IMPR)=2.448 E(VDW )=-2.951 E(ELEC)=-54.965 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.326 E(kin)=2.545 temperature=44.946 | | Etotal =2.776 grad(E)=1.418 E(BOND)=0.954 E(ANGL)=2.691 | | E(DIHE)=0.056 E(IMPR)=1.496 E(VDW )=0.050 E(ELEC)=0.693 | ------------------------------------------------------------------------------- --------------- averages for last 420 steps ----------------------------- | E(kin)+E(total)=-14.993 E(kin)=16.825 temperature=297.081 | | Etotal =-31.818 grad(E)=24.286 E(BOND)=6.460 E(ANGL)=13.144 | | E(DIHE)=1.685 E(IMPR)=4.757 E(VDW )=-0.188 E(ELEC)=-57.676 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 420 steps ----------------------- | E(kin)+E(total)=1.087 E(kin)=2.592 temperature=45.765 | | Etotal =2.737 grad(E)=3.007 E(BOND)=1.838 E(ANGL)=3.180 | | E(DIHE)=1.229 E(IMPR)=2.180 E(VDW )=1.816 E(ELEC)=4.505 | ------------------------------------------------------------------------------- --------------- step= 421 at 0.84200 ps -------------------------------- | E(kin)+E(total)=-14.771 E(kin)=19.594 temperature=345.971 | | Etotal =-34.365 grad(E)=23.822 E(BOND)=8.988 E(ANGL)=10.985 | | E(DIHE)=0.832 E(IMPR)=1.027 E(VDW )=-2.793 E(ELEC)=-53.406 | ------------------------------------------------------------------------------- --------------- step= 422 at 0.84400 ps -------------------------------- | E(kin)+E(total)=-15.567 E(kin)=19.021 temperature=335.853 | | Etotal =-34.588 grad(E)=24.020 E(BOND)=7.591 E(ANGL)=11.706 | | E(DIHE)=0.897 E(IMPR)=2.028 E(VDW )=-2.709 E(ELEC)=-54.101 | ------------------------------------------------------------------------------- --------------- step= 423 at 0.84600 ps -------------------------------- | E(kin)+E(total)=-15.005 E(kin)=16.553 temperature=292.269 | | Etotal =-31.557 grad(E)=25.000 E(BOND)=8.622 E(ANGL)=13.808 | | E(DIHE)=0.936 E(IMPR)=2.970 E(VDW )=-2.464 E(ELEC)=-55.430 | ------------------------------------------------------------------------------- --------------- step= 424 at 0.84800 ps -------------------------------- | E(kin)+E(total)=-15.213 E(kin)=16.920 temperature=298.755 | | Etotal =-32.133 grad(E)=22.440 E(BOND)=6.149 E(ANGL)=15.886 | | E(DIHE)=0.934 E(IMPR)=3.567 E(VDW )=-1.995 E(ELEC)=-56.674 | ------------------------------------------------------------------------------- --------------- step= 425 at 0.85000 ps -------------------------------- | E(kin)+E(total)=-15.742 E(kin)=18.476 temperature=326.224 | | Etotal =-34.217 grad(E)=18.129 E(BOND)=3.279 E(ANGL)=16.775 | | E(DIHE)=0.899 E(IMPR)=4.090 E(VDW )=-1.410 E(ELEC)=-57.851 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-15.259 E(kin)=18.113 temperature=319.814 | | Etotal =-33.372 grad(E)=22.682 E(BOND)=6.926 E(ANGL)=13.832 | | E(DIHE)=0.900 E(IMPR)=2.736 E(VDW )=-2.274 E(ELEC)=-55.492 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.356 E(kin)=1.184 temperature=20.903 | | Etotal =1.266 grad(E)=2.419 E(BOND)=2.072 E(ANGL)=2.258 | | E(DIHE)=0.038 E(IMPR)=1.095 E(VDW )=0.514 E(ELEC)=1.628 | ------------------------------------------------------------------------------- --------------- averages for last 425 steps ----------------------------- | E(kin)+E(total)=-14.996 E(kin)=16.840 temperature=297.348 | | Etotal =-31.837 grad(E)=24.267 E(BOND)=6.466 E(ANGL)=13.152 | | E(DIHE)=1.676 E(IMPR)=4.733 E(VDW )=-0.213 E(ELEC)=-57.651 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 425 steps ----------------------- | E(kin)+E(total)=1.081 E(kin)=2.584 temperature=45.618 | | Etotal =2.730 grad(E)=3.006 E(BOND)=1.841 E(ANGL)=3.171 | | E(DIHE)=1.225 E(IMPR)=2.181 E(VDW )=1.820 E(ELEC)=4.488 | ------------------------------------------------------------------------------- --------------- step= 426 at 0.85200 ps -------------------------------- | E(kin)+E(total)=-14.960 E(kin)=17.074 temperature=301.467 | | Etotal =-32.034 grad(E)=21.011 E(BOND)=6.101 E(ANGL)=16.323 | | E(DIHE)=0.836 E(IMPR)=4.962 E(VDW )=-0.961 E(ELEC)=-59.294 | ------------------------------------------------------------------------------- --------------- step= 427 at 0.85400 ps -------------------------------- | E(kin)+E(total)=-15.740 E(kin)=18.554 temperature=327.610 | | Etotal =-34.294 grad(E)=23.684 E(BOND)=4.932 E(ANGL)=15.522 | | E(DIHE)=0.747 E(IMPR)=6.163 E(VDW )=-0.765 E(ELEC)=-60.893 | ------------------------------------------------------------------------------- --------------- step= 428 at 0.85600 ps -------------------------------- | E(kin)+E(total)=-15.260 E(kin)=18.078 temperature=319.210 | | Etotal =-33.339 grad(E)=26.538 E(BOND)=6.227 E(ANGL)=15.408 | | E(DIHE)=0.647 E(IMPR)=7.207 E(VDW )=-0.627 E(ELEC)=-62.201 | ------------------------------------------------------------------------------- --------------- step= 429 at 0.85800 ps -------------------------------- | E(kin)+E(total)=-15.388 E(kin)=19.045 temperature=336.276 | | Etotal =-34.433 grad(E)=23.052 E(BOND)=4.553 E(ANGL)=15.955 | | E(DIHE)=0.547 E(IMPR)=7.710 E(VDW )=-0.256 E(ELEC)=-62.942 | ------------------------------------------------------------------------------- --------------- step= 430 at 0.86000 ps -------------------------------- | E(kin)+E(total)=-15.933 E(kin)=20.807 temperature=367.380 | | Etotal =-36.739 grad(E)=18.847 E(BOND)=2.426 E(ANGL)=15.534 | | E(DIHE)=0.441 E(IMPR)=7.802 E(VDW )=0.420 E(ELEC)=-63.361 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-15.456 E(kin)=18.712 temperature=330.389 | | Etotal =-34.168 grad(E)=22.626 E(BOND)=4.848 E(ANGL)=15.748 | | E(DIHE)=0.643 E(IMPR)=6.769 E(VDW )=-0.438 E(ELEC)=-61.738 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.345 E(kin)=1.234 temperature=21.782 | | Etotal =1.545 grad(E)=2.588 E(BOND)=1.373 E(ANGL)=0.343 | | E(DIHE)=0.140 E(IMPR)=1.075 E(VDW )=0.487 E(ELEC)=1.482 | ------------------------------------------------------------------------------- --------------- averages for last 430 steps ----------------------------- | E(kin)+E(total)=-15.002 E(kin)=16.862 temperature=297.732 | | Etotal =-31.864 grad(E)=24.248 E(BOND)=6.447 E(ANGL)=13.182 | | E(DIHE)=1.664 E(IMPR)=4.757 E(VDW )=-0.215 E(ELEC)=-57.698 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 430 steps ----------------------- | E(kin)+E(total)=1.077 E(kin)=2.580 temperature=45.551 | | Etotal =2.730 grad(E)=3.006 E(BOND)=1.845 E(ANGL)=3.165 | | E(DIHE)=1.223 E(IMPR)=2.182 E(VDW )=1.811 E(ELEC)=4.486 | ------------------------------------------------------------------------------- --------------- step= 431 at 0.86200 ps -------------------------------- | E(kin)+E(total)=-15.389 E(kin)=19.707 temperature=347.957 | | Etotal =-35.095 grad(E)=22.325 E(BOND)=5.792 E(ANGL)=13.620 | | E(DIHE)=0.335 E(IMPR)=7.837 E(VDW )=1.303 E(ELEC)=-63.982 | ------------------------------------------------------------------------------- --------------- step= 432 at 0.86400 ps -------------------------------- | E(kin)+E(total)=-16.176 E(kin)=20.420 temperature=360.549 | | Etotal =-36.596 grad(E)=24.446 E(BOND)=6.043 E(ANGL)=11.872 | | E(DIHE)=0.260 E(IMPR)=7.905 E(VDW )=2.306 E(ELEC)=-64.981 | ------------------------------------------------------------------------------- --------------- step= 433 at 0.86600 ps -------------------------------- | E(kin)+E(total)=-15.851 E(kin)=18.738 temperature=330.855 | | Etotal =-34.589 grad(E)=25.972 E(BOND)=7.693 E(ANGL)=12.185 | | E(DIHE)=0.247 E(IMPR)=7.780 E(VDW )=3.354 E(ELEC)=-65.849 | ------------------------------------------------------------------------------- --------------- step= 434 at 0.86800 ps -------------------------------- | E(kin)+E(total)=-15.923 E(kin)=18.018 temperature=318.139 | | Etotal =-33.941 grad(E)=23.819 E(BOND)=5.922 E(ANGL)=14.418 | | E(DIHE)=0.279 E(IMPR)=7.240 E(VDW )=4.261 E(ELEC)=-66.061 | ------------------------------------------------------------------------------- --------------- step= 435 at 0.87000 ps -------------------------------- | E(kin)+E(total)=-16.466 E(kin)=18.458 temperature=325.908 | | Etotal =-34.923 grad(E)=20.068 E(BOND)=2.879 E(ANGL)=16.563 | | E(DIHE)=0.294 E(IMPR)=6.384 E(VDW )=4.757 E(ELEC)=-65.798 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-15.961 E(kin)=19.068 temperature=336.682 | | Etotal =-35.029 grad(E)=23.326 E(BOND)=5.666 E(ANGL)=13.731 | | E(DIHE)=0.283 E(IMPR)=7.429 E(VDW )=3.196 E(ELEC)=-65.334 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.358 E(kin)=0.874 temperature=15.431 | | Etotal =0.877 grad(E)=2.006 E(BOND)=1.556 E(ANGL)=1.694 | | E(DIHE)=0.030 E(IMPR)=0.574 E(VDW )=1.263 E(ELEC)=0.770 | ------------------------------------------------------------------------------- --------------- averages for last 435 steps ----------------------------- | E(kin)+E(total)=-15.013 E(kin)=16.887 temperature=298.180 | | Etotal =-31.900 grad(E)=24.237 E(BOND)=6.438 E(ANGL)=13.189 | | E(DIHE)=1.648 E(IMPR)=4.787 E(VDW )=-0.176 E(ELEC)=-57.786 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 435 steps ----------------------- | E(kin)+E(total)=1.076 E(kin)=2.577 temperature=45.508 | | Etotal =2.737 grad(E)=2.998 E(BOND)=1.843 E(ANGL)=3.153 | | E(DIHE)=1.225 E(IMPR)=2.189 E(VDW )=1.842 E(ELEC)=4.535 | ------------------------------------------------------------------------------- --------------- step= 436 at 0.87200 ps -------------------------------- | E(kin)+E(total)=-15.892 E(kin)=16.188 temperature=285.826 | | Etotal =-32.080 grad(E)=21.555 E(BOND)=5.371 E(ANGL)=17.457 | | E(DIHE)=0.265 E(IMPR)=5.719 E(VDW )=4.751 E(ELEC)=-65.642 | ------------------------------------------------------------------------------- --------------- step= 437 at 0.87400 ps -------------------------------- | E(kin)+E(total)=-16.387 E(kin)=15.682 temperature=276.889 | | Etotal =-32.068 grad(E)=23.702 E(BOND)=6.021 E(ANGL)=17.337 | | E(DIHE)=0.207 E(IMPR)=5.704 E(VDW )=4.476 E(ELEC)=-65.813 | ------------------------------------------------------------------------------- --------------- step= 438 at 0.87600 ps -------------------------------- | E(kin)+E(total)=-15.974 E(kin)=14.304 temperature=252.560 | | Etotal =-30.277 grad(E)=27.656 E(BOND)=7.675 E(ANGL)=17.404 | | E(DIHE)=0.166 E(IMPR)=6.100 E(VDW )=4.244 E(ELEC)=-65.866 | ------------------------------------------------------------------------------- --------------- step= 439 at 0.87800 ps -------------------------------- | E(kin)+E(total)=-15.937 E(kin)=14.448 temperature=255.100 | | Etotal =-30.384 grad(E)=26.511 E(BOND)=6.035 E(ANGL)=18.645 | | E(DIHE)=0.197 E(IMPR)=6.179 E(VDW )=4.054 E(ELEC)=-65.494 | ------------------------------------------------------------------------------- --------------- step= 440 at 0.88000 ps -------------------------------- | E(kin)+E(total)=-16.185 E(kin)=15.802 temperature=279.011 | | Etotal =-31.987 grad(E)=20.829 E(BOND)=3.583 E(ANGL)=19.872 | | E(DIHE)=0.280 E(IMPR)=5.611 E(VDW )=3.703 E(ELEC)=-65.036 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-16.075 E(kin)=15.284 temperature=269.877 | | Etotal =-31.359 grad(E)=24.051 E(BOND)=5.737 E(ANGL)=18.143 | | E(DIHE)=0.223 E(IMPR)=5.863 E(VDW )=4.245 E(ELEC)=-65.570 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.185 E(kin)=0.762 temperature=13.455 | | Etotal =0.841 grad(E)=2.675 E(BOND)=1.319 E(ANGL)=0.991 | | E(DIHE)=0.043 E(IMPR)=0.230 E(VDW )=0.358 E(ELEC)=0.298 | ------------------------------------------------------------------------------- --------------- averages for last 440 steps ----------------------------- | E(kin)+E(total)=-15.025 E(kin)=16.869 temperature=297.858 | | Etotal =-31.894 grad(E)=24.235 E(BOND)=6.430 E(ANGL)=13.245 | | E(DIHE)=1.632 E(IMPR)=4.799 E(VDW )=-0.126 E(ELEC)=-57.875 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 440 steps ----------------------- | E(kin)+E(total)=1.076 E(kin)=2.570 temperature=45.371 | | Etotal =2.724 grad(E)=2.995 E(BOND)=1.840 E(ANGL)=3.180 | | E(DIHE)=1.227 E(IMPR)=2.180 E(VDW )=1.890 E(ELEC)=4.584 | ------------------------------------------------------------------------------- --------------- step= 441 at 0.88200 ps -------------------------------- | E(kin)+E(total)=-15.702 E(kin)=15.541 temperature=274.412 | | Etotal =-31.243 grad(E)=19.844 E(BOND)=5.259 E(ANGL)=19.972 | | E(DIHE)=0.356 E(IMPR)=4.770 E(VDW )=3.327 E(ELEC)=-64.927 | ------------------------------------------------------------------------------- --------------- step= 442 at 0.88400 ps -------------------------------- | E(kin)+E(total)=-16.161 E(kin)=15.937 temperature=281.397 | | Etotal =-32.098 grad(E)=21.772 E(BOND)=5.488 E(ANGL)=19.500 | | E(DIHE)=0.403 E(IMPR)=4.240 E(VDW )=3.358 E(ELEC)=-65.088 | ------------------------------------------------------------------------------- --------------- step= 443 at 0.88600 ps -------------------------------- | E(kin)+E(total)=-15.568 E(kin)=13.877 temperature=245.022 | | Etotal =-29.444 grad(E)=24.944 E(BOND)=7.892 E(ANGL)=19.192 | | E(DIHE)=0.430 E(IMPR)=4.283 E(VDW )=3.710 E(ELEC)=-64.952 | ------------------------------------------------------------------------------- --------------- step= 444 at 0.88800 ps -------------------------------- | E(kin)+E(total)=-15.494 E(kin)=14.121 temperature=249.338 | | Etotal =-29.615 grad(E)=24.979 E(BOND)=7.126 E(ANGL)=18.884 | | E(DIHE)=0.446 E(IMPR)=4.596 E(VDW )=3.548 E(ELEC)=-64.214 | ------------------------------------------------------------------------------- --------------- step= 445 at 0.89000 ps -------------------------------- | E(kin)+E(total)=-15.746 E(kin)=16.964 temperature=299.534 | | Etotal =-32.710 grad(E)=24.580 E(BOND)=5.083 E(ANGL)=17.747 | | E(DIHE)=0.448 E(IMPR)=4.573 E(VDW )=2.493 E(ELEC)=-63.054 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-15.734 E(kin)=15.288 temperature=269.941 | | Etotal =-31.022 grad(E)=23.224 E(BOND)=6.170 E(ANGL)=19.059 | | E(DIHE)=0.417 E(IMPR)=4.493 E(VDW )=3.287 E(ELEC)=-64.447 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.232 E(kin)=1.153 temperature=20.359 | | Etotal =1.306 grad(E)=2.069 E(BOND)=1.127 E(ANGL)=0.748 | | E(DIHE)=0.035 E(IMPR)=0.201 E(VDW )=0.420 E(ELEC)=0.760 | ------------------------------------------------------------------------------- --------------- averages for last 445 steps ----------------------------- | E(kin)+E(total)=-15.033 E(kin)=16.851 temperature=297.545 | | Etotal =-31.884 grad(E)=24.224 E(BOND)=6.427 E(ANGL)=13.310 | | E(DIHE)=1.618 E(IMPR)=4.796 E(VDW )=-0.088 E(ELEC)=-57.948 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 445 steps ----------------------- | E(kin)+E(total)=1.073 E(kin)=2.563 temperature=45.262 | | Etotal =2.713 grad(E)=2.988 E(BOND)=1.834 E(ANGL)=3.222 | | E(DIHE)=1.227 E(IMPR)=2.168 E(VDW )=1.914 E(ELEC)=4.611 | ------------------------------------------------------------------------------- --------------- step= 446 at 0.89200 ps -------------------------------- | E(kin)+E(total)=-15.266 E(kin)=19.129 temperature=337.765 | | Etotal =-34.395 grad(E)=25.369 E(BOND)=6.002 E(ANGL)=15.702 | | E(DIHE)=0.434 E(IMPR)=3.941 E(VDW )=1.320 E(ELEC)=-61.794 | ------------------------------------------------------------------------------- --------------- step= 447 at 0.89400 ps -------------------------------- | E(kin)+E(total)=-15.929 E(kin)=22.548 temperature=398.125 | | Etotal =-38.477 grad(E)=22.325 E(BOND)=4.428 E(ANGL)=13.632 | | E(DIHE)=0.407 E(IMPR)=3.160 E(VDW )=0.511 E(ELEC)=-60.615 | ------------------------------------------------------------------------------- --------------- step= 448 at 0.89600 ps -------------------------------- | E(kin)+E(total)=-15.698 E(kin)=22.418 temperature=395.836 | | Etotal =-38.116 grad(E)=22.400 E(BOND)=5.247 E(ANGL)=12.585 | | E(DIHE)=0.383 E(IMPR)=3.000 E(VDW )=-0.011 E(ELEC)=-59.319 | ------------------------------------------------------------------------------- --------------- step= 449 at 0.89800 ps -------------------------------- | E(kin)+E(total)=-16.028 E(kin)=20.790 temperature=367.090 | | Etotal =-36.818 grad(E)=21.714 E(BOND)=4.248 E(ANGL)=12.930 | | E(DIHE)=0.392 E(IMPR)=3.704 E(VDW )=-0.356 E(ELEC)=-57.736 | ------------------------------------------------------------------------------- --------------- step= 450 at 0.90000 ps -------------------------------- | E(kin)+E(total)=-16.296 E(kin)=17.379 temperature=306.864 | | Etotal =-33.676 grad(E)=20.310 E(BOND)=3.940 E(ANGL)=13.877 | | E(DIHE)=0.442 E(IMPR)=4.779 E(VDW )=-0.577 E(ELEC)=-56.136 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-15.843 E(kin)=20.453 temperature=361.136 | | Etotal =-36.296 grad(E)=22.424 E(BOND)=4.773 E(ANGL)=13.745 | | E(DIHE)=0.411 E(IMPR)=3.717 E(VDW )=0.177 E(ELEC)=-59.120 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.347 E(kin)=1.978 temperature=34.927 | | Etotal =1.940 grad(E)=1.652 E(BOND)=0.751 E(ANGL)=1.083 | | E(DIHE)=0.023 E(IMPR)=0.633 E(VDW )=0.679 E(ELEC)=2.012 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-15.042 E(kin)=16.891 temperature=298.251 | | Etotal =-31.933 grad(E)=24.204 E(BOND)=6.408 E(ANGL)=13.315 | | E(DIHE)=1.605 E(IMPR)=4.784 E(VDW )=-0.085 E(ELEC)=-57.961 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=1.071 E(kin)=2.585 temperature=45.650 | | Etotal =2.745 grad(E)=2.982 E(BOND)=1.833 E(ANGL)=3.207 | | E(DIHE)=1.227 E(IMPR)=2.160 E(VDW )=1.905 E(ELEC)=4.592 | ------------------------------------------------------------------------------- --------------- step= 451 at 0.90200 ps -------------------------------- | E(kin)+E(total)=-15.774 E(kin)=12.776 temperature=225.591 | | Etotal =-28.551 grad(E)=23.338 E(BOND)=6.906 E(ANGL)=14.148 | | E(DIHE)=0.518 E(IMPR)=5.614 E(VDW )=-0.735 E(ELEC)=-55.001 | ------------------------------------------------------------------------------- --------------- step= 452 at 0.90400 ps -------------------------------- | E(kin)+E(total)=-16.193 E(kin)=12.179 temperature=215.036 | | Etotal =-28.371 grad(E)=25.946 E(BOND)=7.147 E(ANGL)=13.155 | | E(DIHE)=0.610 E(IMPR)=6.033 E(VDW )=-0.894 E(ELEC)=-54.422 | ------------------------------------------------------------------------------- --------------- step= 453 at 0.90600 ps -------------------------------- | E(kin)+E(total)=-15.639 E(kin)=12.603 temperature=222.532 | | Etotal =-28.242 grad(E)=26.864 E(BOND)=8.508 E(ANGL)=11.303 | | E(DIHE)=0.716 E(IMPR)=6.245 E(VDW )=-1.086 E(ELEC)=-53.929 | ------------------------------------------------------------------------------- --------------- step= 454 at 0.90800 ps -------------------------------- | E(kin)+E(total)=-15.831 E(kin)=15.653 temperature=276.391 | | Etotal =-31.485 grad(E)=21.701 E(BOND)=5.765 E(ANGL)=9.964 | | E(DIHE)=0.844 E(IMPR)=6.453 E(VDW )=-1.324 E(ELEC)=-53.187 | ------------------------------------------------------------------------------- --------------- step= 455 at 0.91000 ps -------------------------------- | E(kin)+E(total)=-15.878 E(kin)=17.175 temperature=303.250 | | Etotal =-33.053 grad(E)=19.659 E(BOND)=3.507 E(ANGL)=9.990 | | E(DIHE)=0.979 E(IMPR)=6.571 E(VDW )=-1.623 E(ELEC)=-52.477 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-15.863 E(kin)=14.077 temperature=248.560 | | Etotal =-29.940 grad(E)=23.501 E(BOND)=6.367 E(ANGL)=11.712 | | E(DIHE)=0.733 E(IMPR)=6.183 E(VDW )=-1.133 E(ELEC)=-53.803 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.183 E(kin)=1.977 temperature=34.913 | | Etotal =1.967 grad(E)=2.658 E(BOND)=1.675 E(ANGL)=1.686 | | E(DIHE)=0.164 E(IMPR)=0.339 E(VDW )=0.315 E(ELEC)=0.891 | ------------------------------------------------------------------------------- --------------- averages for last 455 steps ----------------------------- | E(kin)+E(total)=-15.051 E(kin)=16.861 temperature=297.705 | | Etotal =-31.911 grad(E)=24.196 E(BOND)=6.408 E(ANGL)=13.298 | | E(DIHE)=1.595 E(IMPR)=4.799 E(VDW )=-0.096 E(ELEC)=-57.916 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 455 steps ----------------------- | E(kin)+E(total)=1.069 E(kin)=2.596 temperature=45.839 | | Etotal =2.746 grad(E)=2.980 E(BOND)=1.832 E(ANGL)=3.198 | | E(DIHE)=1.223 E(IMPR)=2.153 E(VDW )=1.898 E(ELEC)=4.588 | ------------------------------------------------------------------------------- --------------- step= 456 at 0.91200 ps -------------------------------- | E(kin)+E(total)=-15.216 E(kin)=15.854 temperature=279.931 | | Etotal =-31.070 grad(E)=25.248 E(BOND)=5.462 E(ANGL)=10.487 | | E(DIHE)=1.079 E(IMPR)=6.252 E(VDW )=-1.992 E(ELEC)=-52.358 | ------------------------------------------------------------------------------- --------------- step= 457 at 0.91400 ps -------------------------------- | E(kin)+E(total)=-15.732 E(kin)=17.063 temperature=301.282 | | Etotal =-32.795 grad(E)=25.199 E(BOND)=5.669 E(ANGL)=10.477 | | E(DIHE)=1.103 E(IMPR)=5.218 E(VDW )=-2.388 E(ELEC)=-52.873 | ------------------------------------------------------------------------------- --------------- step= 458 at 0.91600 ps -------------------------------- | E(kin)+E(total)=-15.222 E(kin)=17.899 temperature=316.034 | | Etotal =-33.121 grad(E)=24.195 E(BOND)=7.761 E(ANGL)=10.539 | | E(DIHE)=1.041 E(IMPR)=3.677 E(VDW )=-2.728 E(ELEC)=-53.411 | ------------------------------------------------------------------------------- --------------- step= 459 at 0.91800 ps -------------------------------- | E(kin)+E(total)=-15.821 E(kin)=20.522 temperature=362.358 | | Etotal =-36.344 grad(E)=19.727 E(BOND)=5.032 E(ANGL)=11.891 | | E(DIHE)=0.916 E(IMPR)=2.342 E(VDW )=-2.973 E(ELEC)=-53.551 | ------------------------------------------------------------------------------- --------------- step= 460 at 0.92000 ps -------------------------------- | E(kin)+E(total)=-15.955 E(kin)=19.805 temperature=349.696 | | Etotal =-35.760 grad(E)=18.013 E(BOND)=3.694 E(ANGL)=14.485 | | E(DIHE)=0.757 E(IMPR)=1.824 E(VDW )=-3.130 E(ELEC)=-53.391 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-15.589 E(kin)=18.229 temperature=321.860 | | Etotal =-33.818 grad(E)=22.476 E(BOND)=5.524 E(ANGL)=11.576 | | E(DIHE)=0.979 E(IMPR)=3.863 E(VDW )=-2.642 E(ELEC)=-53.117 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.310 E(kin)=1.723 temperature=30.431 | | Etotal =1.961 grad(E)=3.017 E(BOND)=1.313 E(ANGL)=1.551 | | E(DIHE)=0.129 E(IMPR)=1.676 E(VDW )=0.410 E(ELEC)=0.444 | ------------------------------------------------------------------------------- --------------- averages for last 460 steps ----------------------------- | E(kin)+E(total)=-15.057 E(kin)=16.875 temperature=297.968 | | Etotal =-31.932 grad(E)=24.177 E(BOND)=6.398 E(ANGL)=13.279 | | E(DIHE)=1.589 E(IMPR)=4.789 E(VDW )=-0.124 E(ELEC)=-57.864 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 460 steps ----------------------- | E(kin)+E(total)=1.065 E(kin)=2.592 temperature=45.768 | | Etotal =2.746 grad(E)=2.986 E(BOND)=1.829 E(ANGL)=3.190 | | E(DIHE)=1.219 E(IMPR)=2.151 E(VDW )=1.907 E(ELEC)=4.591 | ------------------------------------------------------------------------------- --------------- step= 461 at 0.92200 ps -------------------------------- | E(kin)+E(total)=-15.463 E(kin)=15.735 temperature=277.834 | | Etotal =-31.198 grad(E)=22.491 E(BOND)=5.286 E(ANGL)=17.222 | | E(DIHE)=0.594 E(IMPR)=2.066 E(VDW )=-3.208 E(ELEC)=-53.159 | ------------------------------------------------------------------------------- --------------- step= 462 at 0.92400 ps -------------------------------- | E(kin)+E(total)=-15.954 E(kin)=14.011 temperature=247.384 | | Etotal =-29.965 grad(E)=25.714 E(BOND)=4.686 E(ANGL)=18.513 | | E(DIHE)=0.457 E(IMPR)=2.524 E(VDW )=-3.246 E(ELEC)=-52.899 | ------------------------------------------------------------------------------- --------------- step= 463 at 0.92600 ps -------------------------------- | E(kin)+E(total)=-15.240 E(kin)=12.825 temperature=226.458 | | Etotal =-28.065 grad(E)=27.776 E(BOND)=7.506 E(ANGL)=17.038 | | E(DIHE)=0.359 E(IMPR)=2.839 E(VDW )=-3.327 E(ELEC)=-52.481 | ------------------------------------------------------------------------------- --------------- step= 464 at 0.92800 ps -------------------------------- | E(kin)+E(total)=-15.811 E(kin)=16.094 temperature=284.167 | | Etotal =-31.905 grad(E)=22.993 E(BOND)=6.498 E(ANGL)=13.435 | | E(DIHE)=0.300 E(IMPR)=3.124 E(VDW )=-3.467 E(ELEC)=-51.795 | ------------------------------------------------------------------------------- --------------- step= 465 at 0.93000 ps -------------------------------- | E(kin)+E(total)=-15.835 E(kin)=16.732 temperature=295.444 | | Etotal =-32.567 grad(E)=20.036 E(BOND)=7.532 E(ANGL)=10.433 | | E(DIHE)=0.267 E(IMPR)=3.645 E(VDW )=-3.578 E(ELEC)=-50.866 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-15.661 E(kin)=15.079 temperature=266.257 | | Etotal =-30.740 grad(E)=23.802 E(BOND)=6.302 E(ANGL)=15.328 | | E(DIHE)=0.395 E(IMPR)=2.840 E(VDW )=-3.365 E(ELEC)=-52.240 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.267 E(kin)=1.443 temperature=25.483 | | Etotal =1.591 grad(E)=2.683 E(BOND)=1.153 E(ANGL)=2.973 | | E(DIHE)=0.119 E(IMPR)=0.534 E(VDW )=0.139 E(ELEC)=0.827 | ------------------------------------------------------------------------------- --------------- averages for last 465 steps ----------------------------- | E(kin)+E(total)=-15.063 E(kin)=16.856 temperature=297.627 | | Etotal =-31.919 grad(E)=24.173 E(BOND)=6.397 E(ANGL)=13.301 | | E(DIHE)=1.576 E(IMPR)=4.768 E(VDW )=-0.159 E(ELEC)=-57.803 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 465 steps ----------------------- | E(kin)+E(total)=1.061 E(kin)=2.589 temperature=45.715 | | Etotal =2.738 grad(E)=2.983 E(BOND)=1.823 E(ANGL)=3.195 | | E(DIHE)=1.218 E(IMPR)=2.149 E(VDW )=1.926 E(ELEC)=4.603 | ------------------------------------------------------------------------------- --------------- step= 466 at 0.93200 ps -------------------------------- | E(kin)+E(total)=-15.073 E(kin)=13.605 temperature=240.230 | | Etotal =-28.678 grad(E)=25.125 E(BOND)=10.615 E(ANGL)=9.841 | | E(DIHE)=0.245 E(IMPR)=4.306 E(VDW )=-3.579 E(ELEC)=-50.107 | ------------------------------------------------------------------------------- --------------- step= 467 at 0.93400 ps -------------------------------- | E(kin)+E(total)=-15.657 E(kin)=13.225 temperature=233.505 | | Etotal =-28.882 grad(E)=26.218 E(BOND)=8.643 E(ANGL)=11.089 | | E(DIHE)=0.224 E(IMPR)=4.607 E(VDW )=-3.483 E(ELEC)=-49.962 | ------------------------------------------------------------------------------- --------------- step= 468 at 0.93600 ps -------------------------------- | E(kin)+E(total)=-14.645 E(kin)=12.462 temperature=220.039 | | Etotal =-27.107 grad(E)=25.915 E(BOND)=9.724 E(ANGL)=12.418 | | E(DIHE)=0.201 E(IMPR)=4.205 E(VDW )=-3.319 E(ELEC)=-50.336 | ------------------------------------------------------------------------------- --------------- step= 469 at 0.93800 ps -------------------------------- | E(kin)+E(total)=-15.191 E(kin)=17.294 temperature=305.352 | | Etotal =-32.484 grad(E)=19.545 E(BOND)=5.419 E(ANGL)=12.543 | | E(DIHE)=0.176 E(IMPR)=3.409 E(VDW )=-3.089 E(ELEC)=-50.942 | ------------------------------------------------------------------------------- --------------- step= 470 at 0.94000 ps -------------------------------- | E(kin)+E(total)=-15.398 E(kin)=20.749 temperature=366.365 | | Etotal =-36.147 grad(E)=17.811 E(BOND)=3.339 E(ANGL)=12.078 | | E(DIHE)=0.153 E(IMPR)=2.938 E(VDW )=-2.784 E(ELEC)=-51.871 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-15.193 E(kin)=15.467 temperature=273.098 | | Etotal =-30.660 grad(E)=22.923 E(BOND)=7.548 E(ANGL)=11.594 | | E(DIHE)=0.200 E(IMPR)=3.893 E(VDW )=-3.251 E(ELEC)=-50.644 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.338 E(kin)=3.123 temperature=55.140 | | Etotal =3.261 grad(E)=3.527 E(BOND)=2.742 E(ANGL)=1.014 | | E(DIHE)=0.033 E(IMPR)=0.620 E(VDW )=0.286 E(ELEC)=0.699 | ------------------------------------------------------------------------------- --------------- averages for last 470 steps ----------------------------- | E(kin)+E(total)=-15.065 E(kin)=16.841 temperature=297.366 | | Etotal =-31.906 grad(E)=24.160 E(BOND)=6.410 E(ANGL)=13.283 | | E(DIHE)=1.561 E(IMPR)=4.759 E(VDW )=-0.192 E(ELEC)=-57.727 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 470 steps ----------------------- | E(kin)+E(total)=1.056 E(kin)=2.599 temperature=45.895 | | Etotal =2.748 grad(E)=2.992 E(BOND)=1.839 E(ANGL)=3.184 | | E(DIHE)=1.220 E(IMPR)=2.141 E(VDW )=1.942 E(ELEC)=4.638 | ------------------------------------------------------------------------------- --------------- step= 471 at 0.94200 ps -------------------------------- | E(kin)+E(total)=-14.733 E(kin)=19.144 temperature=338.027 | | Etotal =-33.877 grad(E)=22.972 E(BOND)=6.382 E(ANGL)=12.329 | | E(DIHE)=0.130 E(IMPR)=3.205 E(VDW )=-2.400 E(ELEC)=-53.523 | ------------------------------------------------------------------------------- --------------- step= 472 at 0.94400 ps -------------------------------- | E(kin)+E(total)=-15.471 E(kin)=18.685 temperature=329.923 | | Etotal =-34.156 grad(E)=25.091 E(BOND)=5.785 E(ANGL)=13.815 | | E(DIHE)=0.112 E(IMPR)=3.950 E(VDW )=-1.913 E(ELEC)=-55.906 | ------------------------------------------------------------------------------- --------------- step= 473 at 0.94600 ps -------------------------------- | E(kin)+E(total)=-14.772 E(kin)=16.111 temperature=284.478 | | Etotal =-30.883 grad(E)=27.240 E(BOND)=8.128 E(ANGL)=16.080 | | E(DIHE)=0.103 E(IMPR)=4.598 E(VDW )=-1.336 E(ELEC)=-58.456 | ------------------------------------------------------------------------------- --------------- step= 474 at 0.94800 ps -------------------------------- | E(kin)+E(total)=-15.206 E(kin)=16.825 temperature=297.071 | | Etotal =-32.031 grad(E)=23.475 E(BOND)=6.420 E(ANGL)=18.054 | | E(DIHE)=0.105 E(IMPR)=4.871 E(VDW )=-0.803 E(ELEC)=-60.678 | ------------------------------------------------------------------------------- --------------- step= 475 at 0.95000 ps -------------------------------- | E(kin)+E(total)=-15.390 E(kin)=17.726 temperature=312.979 | | Etotal =-33.116 grad(E)=20.848 E(BOND)=5.276 E(ANGL)=19.113 | | E(DIHE)=0.113 E(IMPR)=5.076 E(VDW )=-0.423 E(ELEC)=-62.270 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-15.115 E(kin)=17.698 temperature=312.496 | | Etotal =-32.813 grad(E)=23.925 E(BOND)=6.398 E(ANGL)=15.878 | | E(DIHE)=0.113 E(IMPR)=4.340 E(VDW )=-1.375 E(ELEC)=-58.167 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.308 E(kin)=1.127 temperature=19.893 | | Etotal =1.214 grad(E)=2.141 E(BOND)=0.962 E(ANGL)=2.534 | | E(DIHE)=0.010 E(IMPR)=0.683 E(VDW )=0.718 E(ELEC)=3.159 | ------------------------------------------------------------------------------- --------------- averages for last 475 steps ----------------------------- | E(kin)+E(total)=-15.065 E(kin)=16.850 temperature=297.525 | | Etotal =-31.915 grad(E)=24.158 E(BOND)=6.409 E(ANGL)=13.310 | | E(DIHE)=1.546 E(IMPR)=4.755 E(VDW )=-0.204 E(ELEC)=-57.732 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 475 steps ----------------------- | E(kin)+E(total)=1.051 E(kin)=2.590 temperature=45.724 | | Etotal =2.738 grad(E)=2.984 E(BOND)=1.832 E(ANGL)=3.189 | | E(DIHE)=1.223 E(IMPR)=2.131 E(VDW )=1.937 E(ELEC)=4.625 | ------------------------------------------------------------------------------- --------------- step= 476 at 0.95200 ps -------------------------------- | E(kin)+E(total)=-14.823 E(kin)=16.943 temperature=299.169 | | Etotal =-31.767 grad(E)=23.109 E(BOND)=6.651 E(ANGL)=18.950 | | E(DIHE)=0.118 E(IMPR)=5.761 E(VDW )=-0.134 E(ELEC)=-63.113 | ------------------------------------------------------------------------------- --------------- step= 477 at 0.95400 ps -------------------------------- | E(kin)+E(total)=-15.476 E(kin)=18.959 temperature=334.766 | | Etotal =-34.435 grad(E)=23.338 E(BOND)=4.438 E(ANGL)=17.116 | | E(DIHE)=0.122 E(IMPR)=7.116 E(VDW )=0.132 E(ELEC)=-63.360 | ------------------------------------------------------------------------------- --------------- step= 478 at 0.95600 ps -------------------------------- | E(kin)+E(total)=-15.117 E(kin)=19.226 temperature=339.464 | | Etotal =-34.343 grad(E)=23.221 E(BOND)=5.676 E(ANGL)=13.972 | | E(DIHE)=0.137 E(IMPR)=8.695 E(VDW )=0.358 E(ELEC)=-63.180 | ------------------------------------------------------------------------------- --------------- step= 479 at 0.95800 ps -------------------------------- | E(kin)+E(total)=-15.577 E(kin)=19.234 temperature=339.612 | | Etotal =-34.811 grad(E)=21.070 E(BOND)=5.642 E(ANGL)=11.680 | | E(DIHE)=0.172 E(IMPR)=9.703 E(VDW )=0.585 E(ELEC)=-62.593 | ------------------------------------------------------------------------------- --------------- step= 480 at 0.96000 ps -------------------------------- | E(kin)+E(total)=-15.570 E(kin)=16.504 temperature=291.405 | | Etotal =-32.074 grad(E)=24.205 E(BOND)=7.022 E(ANGL)=12.005 | | E(DIHE)=0.232 E(IMPR)=9.592 E(VDW )=0.888 E(ELEC)=-61.813 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-15.313 E(kin)=18.173 temperature=320.883 | | Etotal =-33.486 grad(E)=22.988 E(BOND)=5.886 E(ANGL)=14.744 | | E(DIHE)=0.156 E(IMPR)=8.174 E(VDW )=0.366 E(ELEC)=-62.812 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.297 E(kin)=1.196 temperature=21.115 | | Etotal =1.292 grad(E)=1.035 E(BOND)=0.903 E(ANGL)=2.857 | | E(DIHE)=0.042 E(IMPR)=1.521 E(VDW )=0.354 E(ELEC)=0.561 | ------------------------------------------------------------------------------- --------------- averages for last 480 steps ----------------------------- | E(kin)+E(total)=-15.068 E(kin)=16.864 temperature=297.768 | | Etotal =-31.932 grad(E)=24.145 E(BOND)=6.404 E(ANGL)=13.325 | | E(DIHE)=1.532 E(IMPR)=4.790 E(VDW )=-0.198 E(ELEC)=-57.784 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 480 steps ----------------------- | E(kin)+E(total)=1.046 E(kin)=2.582 temperature=45.598 | | Etotal =2.731 grad(E)=2.973 E(BOND)=1.826 E(ANGL)=3.189 | | E(DIHE)=1.224 E(IMPR)=2.154 E(VDW )=1.928 E(ELEC)=4.630 | ------------------------------------------------------------------------------- --------------- step= 481 at 0.96200 ps -------------------------------- | E(kin)+E(total)=-15.067 E(kin)=13.011 temperature=229.733 | | Etotal =-28.078 grad(E)=27.787 E(BOND)=9.596 E(ANGL)=13.905 | | E(DIHE)=0.310 E(IMPR)=8.452 E(VDW )=1.235 E(ELEC)=-61.577 | ------------------------------------------------------------------------------- --------------- step= 482 at 0.96400 ps -------------------------------- | E(kin)+E(total)=-15.607 E(kin)=13.410 temperature=236.774 | | Etotal =-29.017 grad(E)=25.549 E(BOND)=8.682 E(ANGL)=15.779 | | E(DIHE)=0.391 E(IMPR)=6.932 E(VDW )=1.579 E(ELEC)=-62.380 | ------------------------------------------------------------------------------- --------------- step= 483 at 0.96600 ps -------------------------------- | E(kin)+E(total)=-15.017 E(kin)=13.248 temperature=233.926 | | Etotal =-28.265 grad(E)=25.633 E(BOND)=9.824 E(ANGL)=17.699 | | E(DIHE)=0.461 E(IMPR)=5.672 E(VDW )=1.990 E(ELEC)=-63.910 | ------------------------------------------------------------------------------- --------------- step= 484 at 0.96800 ps -------------------------------- | E(kin)+E(total)=-15.323 E(kin)=14.203 temperature=250.773 | | Etotal =-29.526 grad(E)=24.989 E(BOND)=7.968 E(ANGL)=20.272 | | E(DIHE)=0.506 E(IMPR)=4.743 E(VDW )=2.540 E(ELEC)=-65.556 | ------------------------------------------------------------------------------- --------------- step= 485 at 0.97000 ps -------------------------------- | E(kin)+E(total)=-14.907 E(kin)=13.155 temperature=232.276 | | Etotal =-28.062 grad(E)=26.951 E(BOND)=8.635 E(ANGL)=22.694 | | E(DIHE)=0.524 E(IMPR)=3.751 E(VDW )=3.256 E(ELEC)=-66.922 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-15.184 E(kin)=13.405 temperature=236.696 | | Etotal =-28.590 grad(E)=26.182 E(BOND)=8.941 E(ANGL)=18.070 | | E(DIHE)=0.438 E(IMPR)=5.910 E(VDW )=2.120 E(ELEC)=-64.069 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.252 E(kin)=0.419 temperature=7.401 | | Etotal =0.584 grad(E)=1.029 E(BOND)=0.681 E(ANGL)=3.129 | | E(DIHE)=0.079 E(IMPR)=1.649 E(VDW )=0.716 E(ELEC)=1.972 | ------------------------------------------------------------------------------- --------------- averages for last 485 steps ----------------------------- | E(kin)+E(total)=-15.069 E(kin)=16.828 temperature=297.139 | | Etotal =-31.897 grad(E)=24.166 E(BOND)=6.430 E(ANGL)=13.374 | | E(DIHE)=1.520 E(IMPR)=4.802 E(VDW )=-0.174 E(ELEC)=-57.849 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 485 steps ----------------------- | E(kin)+E(total)=1.041 E(kin)=2.593 temperature=45.786 | | Etotal =2.738 grad(E)=2.967 E(BOND)=1.836 E(ANGL)=3.224 | | E(DIHE)=1.223 E(IMPR)=2.152 E(VDW )=1.933 E(ELEC)=4.654 | ------------------------------------------------------------------------------- --------------- step= 486 at 0.97200 ps -------------------------------- | E(kin)+E(total)=-14.388 E(kin)=13.257 temperature=234.082 | | Etotal =-27.645 grad(E)=28.901 E(BOND)=9.221 E(ANGL)=23.749 | | E(DIHE)=0.521 E(IMPR)=2.590 E(VDW )=4.213 E(ELEC)=-67.938 | ------------------------------------------------------------------------------- --------------- step= 487 at 0.97400 ps -------------------------------- | E(kin)+E(total)=-14.932 E(kin)=17.896 temperature=315.992 | | Etotal =-32.828 grad(E)=25.834 E(BOND)=5.405 E(ANGL)=22.812 | | E(DIHE)=0.506 E(IMPR)=1.785 E(VDW )=5.299 E(ELEC)=-68.636 | ------------------------------------------------------------------------------- --------------- step= 488 at 0.97600 ps -------------------------------- | E(kin)+E(total)=-14.524 E(kin)=20.696 temperature=365.430 | | Etotal =-35.220 grad(E)=20.177 E(BOND)=5.198 E(ANGL)=20.113 | | E(DIHE)=0.486 E(IMPR)=1.931 E(VDW )=5.978 E(ELEC)=-68.927 | ------------------------------------------------------------------------------- --------------- step= 489 at 0.97800 ps -------------------------------- | E(kin)+E(total)=-15.114 E(kin)=21.868 temperature=386.116 | | Etotal =-36.982 grad(E)=17.064 E(BOND)=5.088 E(ANGL)=17.112 | | E(DIHE)=0.461 E(IMPR)=2.990 E(VDW )=5.961 E(ELEC)=-68.594 | ------------------------------------------------------------------------------- --------------- step= 490 at 0.98000 ps -------------------------------- | E(kin)+E(total)=-14.886 E(kin)=18.064 temperature=318.963 | | Etotal =-32.950 grad(E)=27.364 E(BOND)=9.118 E(ANGL)=15.304 | | E(DIHE)=0.431 E(IMPR)=4.306 E(VDW )=5.590 E(ELEC)=-67.699 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-14.769 E(kin)=18.356 temperature=324.117 | | Etotal =-33.125 grad(E)=23.868 E(BOND)=6.806 E(ANGL)=19.818 | | E(DIHE)=0.481 E(IMPR)=2.720 E(VDW )=5.408 E(ELEC)=-68.359 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.270 E(kin)=2.970 temperature=52.439 | | Etotal =3.144 grad(E)=4.502 E(BOND)=1.933 E(ANGL)=3.231 | | E(DIHE)=0.032 E(IMPR)=0.906 E(VDW )=0.649 E(ELEC)=0.462 | ------------------------------------------------------------------------------- --------------- averages for last 490 steps ----------------------------- | E(kin)+E(total)=-15.066 E(kin)=16.844 temperature=297.414 | | Etotal =-31.910 grad(E)=24.163 E(BOND)=6.434 E(ANGL)=13.440 | | E(DIHE)=1.510 E(IMPR)=4.780 E(VDW )=-0.117 E(ELEC)=-57.957 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 490 steps ----------------------- | E(kin)+E(total)=1.037 E(kin)=2.602 temperature=45.939 | | Etotal =2.746 grad(E)=2.986 E(BOND)=1.837 E(ANGL)=3.289 | | E(DIHE)=1.221 E(IMPR)=2.153 E(VDW )=2.005 E(ELEC)=4.749 | ------------------------------------------------------------------------------- --------------- step= 491 at 0.98200 ps -------------------------------- | E(kin)+E(total)=-14.418 E(kin)=14.336 temperature=253.130 | | Etotal =-28.754 grad(E)=34.097 E(BOND)=12.801 E(ANGL)=14.678 | | E(DIHE)=0.390 E(IMPR)=5.170 E(VDW )=5.105 E(ELEC)=-66.897 | ------------------------------------------------------------------------------- --------------- step= 492 at 0.98400 ps -------------------------------- | E(kin)+E(total)=-15.057 E(kin)=16.405 temperature=289.663 | | Etotal =-31.462 grad(E)=29.415 E(BOND)=10.301 E(ANGL)=14.728 | | E(DIHE)=0.338 E(IMPR)=5.388 E(VDW )=4.368 E(ELEC)=-66.585 | ------------------------------------------------------------------------------- --------------- step= 493 at 0.98600 ps -------------------------------- | E(kin)+E(total)=-14.666 E(kin)=18.848 temperature=332.790 | | Etotal =-33.514 grad(E)=22.256 E(BOND)=8.416 E(ANGL)=15.545 | | E(DIHE)=0.292 E(IMPR)=5.410 E(VDW )=3.200 E(ELEC)=-66.377 | ------------------------------------------------------------------------------- --------------- step= 494 at 0.98800 ps -------------------------------- | E(kin)+E(total)=-15.299 E(kin)=21.499 temperature=379.602 | | Etotal =-36.798 grad(E)=18.022 E(BOND)=4.347 E(ANGL)=16.778 | | E(DIHE)=0.257 E(IMPR)=5.732 E(VDW )=1.702 E(ELEC)=-65.614 | ------------------------------------------------------------------------------- --------------- step= 495 at 0.99000 ps -------------------------------- | E(kin)+E(total)=-15.125 E(kin)=19.387 temperature=342.312 | | Etotal =-34.512 grad(E)=22.099 E(BOND)=5.447 E(ANGL)=17.349 | | E(DIHE)=0.220 E(IMPR)=6.201 E(VDW )=0.314 E(ELEC)=-64.043 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-14.913 E(kin)=18.095 temperature=319.500 | | Etotal =-33.008 grad(E)=25.178 E(BOND)=8.262 E(ANGL)=15.816 | | E(DIHE)=0.299 E(IMPR)=5.580 E(VDW )=2.938 E(ELEC)=-65.903 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.323 E(kin)=2.482 temperature=43.828 | | Etotal =2.734 grad(E)=5.774 E(BOND)=3.099 E(ANGL)=1.080 | | E(DIHE)=0.060 E(IMPR)=0.359 E(VDW )=1.745 E(ELEC)=1.022 | ------------------------------------------------------------------------------- --------------- averages for last 495 steps ----------------------------- | E(kin)+E(total)=-15.064 E(kin)=16.857 temperature=297.637 | | Etotal =-31.921 grad(E)=24.174 E(BOND)=6.452 E(ANGL)=13.464 | | E(DIHE)=1.497 E(IMPR)=4.789 E(VDW )=-0.086 E(ELEC)=-58.037 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 495 steps ----------------------- | E(kin)+E(total)=1.032 E(kin)=2.604 temperature=45.971 | | Etotal =2.748 grad(E)=3.029 E(BOND)=1.863 E(ANGL)=3.282 | | E(DIHE)=1.221 E(IMPR)=2.144 E(VDW )=2.025 E(ELEC)=4.793 | ------------------------------------------------------------------------------- --------------- step= 496 at 0.99200 ps -------------------------------- | E(kin)+E(total)=-14.724 E(kin)=15.950 temperature=281.635 | | Etotal =-30.674 grad(E)=27.305 E(BOND)=8.824 E(ANGL)=16.897 | | E(DIHE)=0.178 E(IMPR)=6.248 E(VDW )=-0.731 E(ELEC)=-62.091 | ------------------------------------------------------------------------------- --------------- step= 497 at 0.99400 ps -------------------------------- | E(kin)+E(total)=-15.317 E(kin)=16.543 temperature=292.096 | | Etotal =-31.860 grad(E)=28.331 E(BOND)=8.384 E(ANGL)=15.685 | | E(DIHE)=0.137 E(IMPR)=5.717 E(VDW )=-1.530 E(ELEC)=-60.252 | ------------------------------------------------------------------------------- --------------- step= 498 at 0.99600 ps -------------------------------- | E(kin)+E(total)=-14.877 E(kin)=17.101 temperature=301.954 | | Etotal =-31.978 grad(E)=26.937 E(BOND)=9.306 E(ANGL)=14.215 | | E(DIHE)=0.104 E(IMPR)=5.073 E(VDW )=-2.145 E(ELEC)=-58.531 | ------------------------------------------------------------------------------- --------------- step= 499 at 0.99800 ps -------------------------------- | E(kin)+E(total)=-15.435 E(kin)=18.978 temperature=335.091 | | Etotal =-34.413 grad(E)=21.402 E(BOND)=6.711 E(ANGL)=13.168 | | E(DIHE)=0.082 E(IMPR)=4.820 E(VDW )=-2.547 E(ELEC)=-56.646 | ------------------------------------------------------------------------------- --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-15.224 E(kin)=17.748 temperature=313.370 | | Etotal =-32.972 grad(E)=22.936 E(BOND)=6.981 E(ANGL)=12.573 | | E(DIHE)=0.074 E(IMPR)=4.971 E(VDW )=-2.780 E(ELEC)=-54.790 | ------------------------------------------------------------------------------- --------------- averages for last 5 steps ----------------------------- | E(kin)+E(total)=-15.115 E(kin)=17.264 temperature=304.829 | | Etotal =-32.379 grad(E)=25.382 E(BOND)=8.041 E(ANGL)=14.508 | | E(DIHE)=0.115 E(IMPR)=5.366 E(VDW )=-1.947 E(ELEC)=-58.462 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 5 steps ----------------------- | E(kin)+E(total)=0.270 E(kin)=1.043 temperature=18.423 | | Etotal =1.251 grad(E)=2.707 E(BOND)=1.022 E(ANGL)=1.595 | | E(DIHE)=0.038 E(IMPR)=0.537 E(VDW )=0.741 E(ELEC)=2.575 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-15.065 E(kin)=16.861 temperature=297.709 | | Etotal =-31.926 grad(E)=24.186 E(BOND)=6.468 E(ANGL)=13.474 | | E(DIHE)=1.484 E(IMPR)=4.794 E(VDW )=-0.105 E(ELEC)=-58.041 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=1.027 E(kin)=2.593 temperature=45.784 | | Etotal =2.737 grad(E)=3.028 E(BOND)=1.863 E(ANGL)=3.272 | | E(DIHE)=1.223 E(IMPR)=2.135 E(VDW )=2.025 E(ELEC)=4.776 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.15083 0.85925 -1.15799 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> X-PLOR>close learn1.dat end %X-PLOR>-ERR: File learn1.dat was not open. X-PLOR> X-PLOR> X-PLOR> X-PLOR> X-PLOR>!----------------------------------------- X-PLOR>! atomic parameters before learn procedure X-PLOR>!----------------------------------------- X-PLOR> X-PLOR>parameters ? verbose end BOND C C 450.000 {sd= 0.026} 1.380 BOND C CH1E 405.000 {sd= 0.027} 1.520 BOND C CH2E 405.000 {sd= 0.027} 1.520 BOND C CH3E 405.000 {sd= 0.027} 1.520 BOND C CR1E 450.000 {sd= 0.026} 1.380 BOND C N 471.000 {sd= 0.025} 1.330 BOND C NC2 400.000 {sd= 0.027} 1.330 BOND C NH1 471.000 {sd= 0.025} 1.330 BOND C NH2 471.000 {sd= 0.025} 1.330 BOND C NP 471.000 {sd= 0.025} 1.330 BOND C NR 471.000 {sd= 0.025} 1.330 BOND C O 580.000 {sd= 0.023} 1.230 BOND C OC 580.000 {sd= 0.023} 1.230 BOND C OH1 450.000 {sd= 0.026} 1.380 BOND CH1E CH1E 225.000 {sd= 0.036} 1.530 BOND CH1E CH2E 225.000 {sd= 0.036} 1.520 BOND CH1E CH3E 225.000 {sd= 0.036} 1.520 BOND CH1E N 422.000 {sd= 0.026} 1.450 BOND CH1E NH1 422.000 {sd= 0.026} 1.450 BOND CH1E NH2 422.000 {sd= 0.026} 1.450 BOND CH1E NH3 422.000 {sd= 0.026} 1.450 BOND CH1E OH1 400.000 {sd= 0.027} 1.420 BOND CH2E CH2E 225.000 {sd= 0.036} 1.520 BOND CH2E CH3E 225.000 {sd= 0.036} 1.540 BOND CH2E CR1E 250.000 {sd= 0.034} 1.450 BOND CH2E N 422.000 {sd= 0.026} 1.450 BOND CH2E NH1 422.000 {sd= 0.026} 1.450 BOND CH2E NH2 422.000 {sd= 0.026} 1.450 BOND CH2E NH3 422.000 {sd= 0.026} 1.450 BOND CH2E OH1 400.000 {sd= 0.027} 1.420 BOND CH2E S 450.000 {sd= 0.026} 1.810 BOND CH2E SH1E 450.000 {sd= 0.026} 1.810 BOND CH3E NH1 422.000 {sd= 0.026} 1.490 BOND CH3E S 450.000 {sd= 0.026} 1.770 BOND CR1E CR1E 450.000 {sd= 0.026} 1.380 BOND CR1E NH1 450.000 {sd= 0.026} 1.305 BOND CR1E NR 450.000 {sd= 0.026} 1.305 BOND H NH1 405.000 {sd= 0.027} 0.980 BOND H NH2 405.000 {sd= 0.027} 0.980 BOND H OH1 450.000 {sd= 0.026} 0.960 BOND HC NC2 405.000 {sd= 0.027} 1.000 BOND HC NH1 405.000 {sd= 0.027} 0.980 BOND HC NH3 405.000 {sd= 0.027} 1.040 BOND OC S 400.000 {sd= 0.027} 1.430 BOND S S 500.000 {sd= 0.024} 2.020 ANGLe C C C 70.00 {sd= 3.726} 106.5000 ANGLe C C CH2E 65.00 {sd= 3.867} 126.5000 ANGLe C C CH3E 65.00 {sd= 3.867} 126.5000 ANGLe C C CR1E 70.00 {sd= 3.726} 122.5000 ANGLe C C NH1 65.00 {sd= 3.867} 109.0000 ANGLe C C NP 65.00 {sd= 3.867} 112.5000 ANGLe C C NR 65.00 {sd= 3.867} 112.5000 ANGLe C C OH1 65.00 {sd= 3.867} 119.0000 ANGLe C CH1E CH1E 70.00 {sd= 3.726} 110.0000 ANGLe C CH1E CH2E 70.00 {sd= 3.726} 109.5000 ANGLe C CH1E CH3E 70.00 {sd= 3.726} 106.5000 ANGLe C CH1E N 45.00 {sd= 4.648} 111.6000 ANGLe C CH1E NH1 45.00 {sd= 4.648} 111.6000 ANGLe C CH1E NH2 45.00 {sd= 4.648} 111.6000 ANGLe C CH1E NH3 45.00 {sd= 4.648} 111.6000 ANGLe C CH2E CH1E 70.00 {sd= 3.726} 112.5000 ANGLe C CH2E CH2E 70.00 {sd= 3.726} 113.0000 ANGLe C CH2E NH1 70.00 {sd= 3.726} 111.6000 ANGLe C CH2E NH2 70.00 {sd= 3.726} 111.6000 ANGLe C CH2E NH3 70.00 {sd= 3.726} 111.6000 ANGLe C CR1E C 90.00 {sd= 3.286} 126.5000 ANGLe C CR1E CH2E 90.00 {sd= 3.286} 122.0000 ANGLe C CR1E CR1E 90.00 {sd= 3.286} 119.0000 ANGLe C CR1E NH1 90.00 {sd= 3.286} 109.5000 ANGLe C CR1E NR 90.00 {sd= 3.286} 106.5000 ANGLe C N CH1E 80.00 {sd= 3.486} 120.0000 ANGLe C N CH2E 80.00 {sd= 3.486} 120.0000 ANGLe C NC2 HC 35.00 {sd= 5.270} 120.0000 ANGLe C NH1 C 60.00 {sd= 4.025} 102.5000 ANGLe C NH1 CH1E 77.50 {sd= 3.541} 120.0000 ANGLe C NH1 CH2E 77.50 {sd= 3.541} 120.0000 ANGLe C NH1 CH3E 77.50 {sd= 3.541} 120.0000 ANGLe C NH1 CR1E 60.00 {sd= 4.025} 108.0000 ANGLe C NH1 H 30.00 {sd= 5.692} 120.0000 ANGLe C NH2 H 30.00 {sd= 5.692} 120.0000 ANGLe C NP C 70.00 {sd= 3.726} 102.5000 ANGLe C NR C 70.00 {sd= 3.726} 102.5000 ANGLe C NR CR1E 70.00 {sd= 3.726} 109.5000 ANGLe C OH1 H 50.00 {sd= 4.409} 109.5000 ANGLe CH1E C N 20.00 {sd= 6.971} 117.5000 ANGLe CH1E C NH1 20.00 {sd= 6.971} 117.5000 ANGLe CH1E C O 85.00 {sd= 3.382} 121.5000 ANGLe CH1E C OC 85.00 {sd= 3.382} 117.5000 ANGLe CH1E C OH1 85.00 {sd= 3.382} 120.0000 ANGLe CH1E CH1E CH2E 45.00 {sd= 4.648} 112.5000 ANGLe CH1E CH1E CH3E 45.00 {sd= 4.648} 111.0000 ANGLe CH1E CH1E NH1 50.00 {sd= 4.409} 110.0000 ANGLe CH1E CH1E NH2 50.00 {sd= 4.409} 109.5000 ANGLe CH1E CH1E NH3 50.00 {sd= 4.409} 107.5000 ANGLe CH1E CH1E OH1 50.00 {sd= 4.409} 104.5000 ANGLe CH1E CH2E CH1E 45.00 {sd= 4.648} 117.0000 ANGLe CH1E CH2E CH2E 45.00 {sd= 4.648} 112.5000 ANGLe CH1E CH2E CH3E 45.00 {sd= 4.648} 113.0000 ANGLe CH1E CH2E OH1 45.00 {sd= 4.648} 111.0000 ANGLe CH1E CH2E S 50.00 {sd= 4.409} 112.5000 ANGLe CH1E CH2E SH1E 50.00 {sd= 4.409} 112.5000 ANGLe CH1E N CH2E 60.00 {sd= 4.025} 110.0000 ANGLe CH1E N CH3E 60.00 {sd= 4.025} 110.0000 ANGLe CH1E NH1 CH3E 60.00 {sd= 4.025} 120.0000 ANGLe CH1E NH1 H 35.00 {sd= 5.270} 120.0000 ANGLe CH1E NH2 CH2E 60.00 {sd= 4.025} 120.0000 ANGLe CH1E NH2 H 35.00 {sd= 5.270} 120.0000 ANGLe CH1E NH3 CH2E 35.00 {sd= 5.270} 109.5000 ANGLe CH1E NH3 HC 35.00 {sd= 5.270} 109.5000 ANGLe CH1E OH1 H 35.00 {sd= 5.270} 109.5000 ANGLe CH2E C CR1E 70.00 {sd= 3.726} 121.5000 ANGLe CH2E C N 20.00 {sd= 6.971} 117.5000 ANGLe CH2E C NH1 20.00 {sd= 6.971} 117.5000 ANGLe CH2E C NH2 20.00 {sd= 6.971} 117.5000 ANGLe CH2E C NR 60.00 {sd= 4.025} 116.0000 ANGLe CH2E C O 85.00 {sd= 3.382} 121.6000 ANGLe CH2E C OC 85.00 {sd= 3.382} 118.5000 ANGLe CH2E C OH1 85.00 {sd= 3.382} 120.0000 ANGLe CH2E CH1E CH3E 50.00 {sd= 4.409} 111.5000 ANGLe CH2E CH1E N 65.00 {sd= 3.867} 104.0000 ANGLe CH2E CH1E NH1 65.00 {sd= 3.867} 110.0000 ANGLe CH2E CH1E NH2 65.00 {sd= 3.867} 110.0000 ANGLe CH2E CH1E NH3 65.00 {sd= 3.867} 110.0000 ANGLe CH2E CH2E CH2E 45.00 {sd= 4.648} 110.0000 ANGLe CH2E CH2E CH3E 45.00 {sd= 4.648} 111.0000 ANGLe CH2E CH2E N 65.00 {sd= 3.867} 105.0000 ANGLe CH2E CH2E NH1 65.00 {sd= 3.867} 111.0000 ANGLe CH2E CH2E NH2 65.00 {sd= 3.867} 109.5000 ANGLe CH2E CH2E NH3 65.00 {sd= 3.867} 110.5000 ANGLe CH2E CH2E S 50.00 {sd= 4.409} 112.5000 ANGLe CH2E N CH3E 60.00 {sd= 4.025} 109.5000 ANGLe CH2E NH1 CH3E 60.00 {sd= 4.025} 120.0000 ANGLe CH2E NH1 H 35.00 {sd= 5.270} 120.0000 ANGLe CH2E NH2 H 35.00 {sd= 5.270} 120.0000 ANGLe CH2E NH3 HC 35.00 {sd= 5.270} 109.5000 ANGLe CH2E OH1 H 35.00 {sd= 5.270} 109.5000 ANGLe CH2E S CH3E 50.00 {sd= 4.409} 99.5000 ANGLe CH2E S S 50.00 {sd= 4.409} 104.2000 ANGLe CH3E C N 20.00 {sd= 6.971} 117.5000 ANGLe CH3E C NH1 20.00 {sd= 6.971} 117.5000 ANGLe CH3E C O 85.00 {sd= 3.382} 121.5000 ANGLe CH3E CH1E CH3E 50.00 {sd= 4.409} 111.0000 ANGLe CH3E CH1E NH1 65.00 {sd= 3.867} 108.5000 ANGLe CH3E CH1E NH2 65.00 {sd= 3.867} 109.5000 ANGLe CH3E CH1E NH3 65.00 {sd= 3.867} 109.5000 ANGLe CH3E CH1E OH1 60.00 {sd= 4.025} 110.5000 ANGLe CH3E CH2E OH1 45.00 {sd= 4.648} 111.0000 ANGLe CH3E NH1 H 35.00 {sd= 5.270} 120.0000 ANGLe CR1E C CR1E 65.00 {sd= 3.867} 120.5000 ANGLe CR1E C NH1 65.00 {sd= 3.867} 110.5000 ANGLe CR1E C NP 65.00 {sd= 3.867} 122.5000 ANGLe CR1E C NR 65.00 {sd= 3.867} 122.5000 ANGLe CR1E C OH1 65.00 {sd= 3.867} 119.0000 ANGLe CR1E CR1E CR1E 90.00 {sd= 3.286} 120.5000 ANGLe CR1E NH1 CR1E 65.00 {sd= 3.867} 110.0000 ANGLe CR1E NH1 H 35.00 {sd= 5.270} 120.0000 ANGLe CR1E NR CR1E 65.00 {sd= 3.867} 110.0000 ANGLe H NH2 H 40.00 {sd= 4.930} 125.0000 ANGLe HC NC2 HC 40.00 {sd= 4.930} 120.0000 ANGLe HC NH3 HC 40.00 {sd= 4.930} 109.5000 ANGLe N C O 85.00 {sd= 3.382} 121.0000 ANGLe NC2 C NC2 70.00 {sd= 3.726} 120.0000 ANGLe NC2 C NH1 70.00 {sd= 3.726} 120.0000 ANGLe NH1 C NR 70.00 {sd= 3.726} 120.0000 ANGLe NH1 C O 65.00 {sd= 3.867} 121.0000 ANGLe NH1 CR1E NH1 70.00 {sd= 3.726} 109.0000 ANGLe NH1 CR1E NR 70.00 {sd= 3.726} 109.0000 ANGLe NH2 C O 65.00 {sd= 3.867} 121.0000 ANGLe O C OH1 85.00 {sd= 3.382} 120.0000 ANGLe OC C OC 85.00 {sd= 3.382} 122.5000 ANGLe OC S OC 85.00 {sd= 3.382} 109.5000 DIHEdral C C C CR1E 2.50 {sd= 19.718} 2 180.0000 DIHEdral CH1E C N CH1E 10.00 {sd= 9.859} 2 180.0000 DIHEdral CH2E C N CH1E 10.00 {sd= 9.859} 2 180.0000 DIHEdral CR1E C C CR1E 5.00 {sd= 13.943} 2 180.0000 DIHEdral CR1E C C NH1 2.50 {sd= 19.718} 2 180.0000 DIHEdral CR1E C C NH1E 2.50 {sd= 19.718} 2 180.0000 DIHEdral X C CH1E X 0.00 {sd=999999.000} 3 0.0000 DIHEdral X C CH2E X 0.00 {sd=999999.000} 3 0.0000 DIHEdral X C CR1E X 10.00 {sd= 9.859} 2 180.0000 DIHEdral X C N X 8.20 {sd= 10.888} 2 180.0000 DIHEdral X C NC2 X 8.20 {sd= 10.888} 2 180.0000 DIHEdral X C NH1 X 8.20 {sd= 10.888} 2 180.0000 DIHEdral X C NH2 X 8.20 {sd= 10.888} 2 180.0000 DIHEdral X C OH1 X 1.80 {sd= 23.238} 2 180.0000 DIHEdral X CH1E CH1E X 1.60 {sd= 24.648} 3 0.0000 DIHEdral X CH1E CH2E X 1.60 {sd= 24.648} 3 0.0000 DIHEdral X CH1E N X 0.30 {sd= 56.921} 3 0.0000 DIHEdral X CH1E NH1 X 0.30 {sd= 56.921} 3 0.0000 DIHEdral X CH1E NH2 X 1.80 {sd= 23.238} 3 0.0000 DIHEdral X CH1E NH3 X 0.60 {sd= 40.249} 3 0.0000 DIHEdral X CH1E OH1 X 0.50 {sd= 44.091} 3 0.0000 DIHEdral X CH2E CH2E X 1.60 {sd= 24.648} 3 0.0000 DIHEdral X CH2E N X 0.30 {sd= 56.921} 3 0.0000 DIHEdral X CH2E NH1 X 0.30 {sd= 56.921} 3 0.0000 DIHEdral X CH2E NH2 X 0.60 {sd= 40.249} 3 0.0000 DIHEdral X CH2E NH3 X 0.60 {sd= 40.249} 3 0.0000 DIHEdral X CH2E OH1 X 0.50 {sd= 44.091} 3 0.0000 DIHEdral X CH2E S X 1.20 {sd= 28.461} 2 0.0000 DIHEdral X S S X 4.00 {sd= 15.589} 2 0.0000 IMPRoper C C CR1E CH2E 90.00 {sd= 3.286} 0 0.0000 IMPRoper C CH2E CH1E N 45.00 {sd= 4.648} 0 0.0000 IMPRoper C CR1E C CH2E 90.00 {sd= 3.286} 0 0.0000 IMPRoper C CR1E CR1E CH2E 90.00 {sd= 3.286} 0 0.0000 IMPRoper C CR1E CR1E OH1 150.00 {sd= 2.546} 0 0.0000 IMPRoper C CR1E NH1 CH2E 90.00 {sd= 3.286} 0 0.0000 IMPRoper C H H NH2 45.00 {sd= 4.648} 0 0.0000 IMPRoper C NH1 CR1E CH2E 90.00 {sd= 3.286} 0 0.0000 IMPRoper C OC OC CH1E 100.00 {sd= 3.118} 0 0.0000 IMPRoper C OC OC CH2E 100.00 {sd= 3.118} 0 0.0000 IMPRoper C X X C 25.00 {sd= 6.235} 0 0.0000 IMPRoper C X X CH2E 90.00 {sd= 3.286} 0 0.0000 IMPRoper C X X CH3E 90.00 {sd= 3.286} 0 0.0000 IMPRoper C X X CR1E 25.00 {sd= 6.235} 0 0.0000 IMPRoper C X X H 75.00 {sd= 3.600} 0 0.0000 IMPRoper C X X NH1 100.00 {sd= 3.118} 0 0.0000 IMPRoper C X X NR 25.00 {sd= 6.235} 0 0.0000 IMPRoper C X X O 100.00 {sd= 3.118} 0 0.0000 IMPRoper C X X OC 100.00 {sd= 3.118} 0 0.0000 IMPRoper C X X OH1 150.00 {sd= 2.546} 0 0.0000 IMPRoper CH1E X X CH1E 55.00 {sd= 4.204} 0 35.2644 IMPRoper CH1E X X CH2E 55.00 {sd= 4.204} 0 35.2644 IMPRoper CH1E X X CH3E 55.00 {sd= 4.204} 0 35.2644 IMPRoper CH1E X X NH1 45.00 {sd= 4.648} 0 0.0000 IMPRoper CH2E X X N 45.00 {sd= 4.648} 0 0.0000 IMPRoper CH2E X X NH1 45.00 {sd= 4.648} 0 0.0000 IMPRoper CH3E X X NH1 45.00 {sd= 4.648} 0 0.0000 IMPRoper CR1E X X CR1E 25.00 {sd= 6.235} 0 0.0000 IMPRoper CR1E X X NH1 25.00 {sd= 6.235} 0 0.0000 IMPRoper CR1E X X NR 25.00 {sd= 6.235} 0 0.0000 IMPRoper H X X NH1 45.00 {sd= 4.648} 0 0.0000 IMPRoper H X X NH2 45.00 {sd= 4.648} 0 0.0000 IMPRoper H X X O 45.00 {sd= 4.648} 0 0.0000 IMPRoper HC X X NC2 45.00 {sd= 4.648} 0 0.0000 IMPRoper NH1 X X NH1 25.00 {sd= 6.235} 0 0.0000 IMPRoper NH1 X X NR 25.00 {sd= 6.235} 0 0.0000 ! eps sigma eps(1:4) sigma(1:4) NONBonded C 0.1200 3.7418 0.1000 3.3854 NONBonded CH1E 0.0486 4.2140 0.1000 3.3854 NONBonded CH2E 0.1142 3.9823 0.1000 3.3854 NONBonded CH3E 0.1811 3.8576 0.1000 3.3854 NONBonded CR1E 0.1200 3.7418 0.1000 3.3854 NONBonded H 0.0498 1.4254 0.0498 1.4254 NONBonded HC 0.0498 1.4254 0.0498 1.4254 NONBonded N 0.2384 2.8509 0.2384 2.8509 NONBonded NC2 0.2384 2.8509 0.2384 2.8509 NONBonded NH1 0.2384 2.8509 0.2384 2.8509 NONBonded NH2 0.2384 2.8509 0.2384 2.8509 NONBonded NH3 0.2384 2.8509 0.2384 2.8509 NONBonded NP 0.2384 2.8509 0.2384 2.8509 NONBonded NR 0.2384 2.8509 0.2384 2.8509 NONBonded O 0.1591 2.8509 0.1591 2.8509 NONBonded OC 0.6469 2.8509 0.6469 2.8509 NONBonded OH1 0.1591 2.8509 0.1591 2.8509 NONBonded S 0.0430 3.3676 0.0430 3.3676 NONBonded SH1E 0.0430 3.3676 0.0430 3.3676 NBFIx H NP 0.050 0.100 0.050 0.100 NBFIx H NR 0.050 0.100 0.050 0.100 NBFIx H O 0.050 0.100 0.050 0.100 NBFIx H OC 0.050 0.100 0.050 0.100 NBFIx H OH1 0.050 0.100 0.050 0.100 NBFIx HC NP 0.050 0.100 0.050 0.100 NBFIx HC NR 0.050 0.100 0.050 0.100 NBFIx HC O 0.050 0.100 0.050 0.100 NBFIx HC OC 0.050 0.100 0.050 0.100 NBFIx HC OH1 0.050 0.100 0.050 0.100 ! hbond Emin Rmin HBONd N* N* -3.0000 3.0000 HBONd N* O* -3.5000 2.9000 HBONd O* N* -4.0000 2.8500 HBONd O* O* -4.2500 2.7500 Listing of all atom-based (F) and type-based (T) parameters. BOND (ATOM TRYP 1 N ) (ATOM TRYP 1 CA ) 422.000T 1.450T BOND (ATOM TRYP 1 CA ) (ATOM TRYP 1 C ) 405.000T 1.520T BOND (ATOM TRYP 1 CA ) (ATOM TRYP 1 CB ) 225.000T 1.520T BOND (ATOM TRYP 1 CB ) (ATOM TRYP 1 CG ) 405.000T 1.520T BOND (ATOM TRYP 1 CG ) (ATOM TRYP 1 CD1 ) 450.000T 1.380T BOND (ATOM TRYP 1 CG ) (ATOM TRYP 1 CD2 ) 450.000T 1.380T BOND (ATOM TRYP 1 CD1 ) (ATOM TRYP 1 NE1 ) 450.000T 1.305T BOND (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CE2 ) 450.000T 1.380T BOND (ATOM TRYP 1 NE1 ) (ATOM TRYP 1 HE1 ) 405.000T 0.980T BOND (ATOM TRYP 1 NE1 ) (ATOM TRYP 1 CE2 ) 471.000T 1.330T BOND (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CE3 ) 450.000T 1.380T BOND (ATOM TRYP 1 CE2 ) (ATOM TRYP 1 CZ2 ) 450.000T 1.380T BOND (ATOM TRYP 1 CE3 ) (ATOM TRYP 1 CZ3 ) 450.000T 1.380T BOND (ATOM TRYP 1 CZ2 ) (ATOM TRYP 1 CH2 ) 450.000T 1.380T BOND (ATOM TRYP 1 CZ3 ) (ATOM TRYP 1 CH2 ) 450.000T 1.380T BOND (ATOM TRYP 1 HT1 ) (ATOM TRYP 1 N ) 405.000T 1.040T BOND (ATOM TRYP 1 HT2 ) (ATOM TRYP 1 N ) 405.000T 1.040T BOND (ATOM TRYP 1 HT3 ) (ATOM TRYP 1 N ) 405.000T 1.040T BOND (ATOM TRYP 1 C ) (ATOM TRYP 1 OT1 ) 580.000T 1.230T BOND (ATOM TRYP 1 C ) (ATOM TRYP 1 OT2 ) 580.000T 1.230T ANGL (ATOM TRYP 1 N ) (ATOM TRYP 1 CA ) (ATOM TRYP 1 C ) 45.000T 111.600T UB 0.000T 0.000T ANGL (ATOM TRYP 1 N ) (ATOM TRYP 1 CA ) (ATOM TRYP 1 CB ) 65.000T 110.000T UB 0.000T 0.000T ANGL (ATOM TRYP 1 C ) (ATOM TRYP 1 CA ) (ATOM TRYP 1 CB ) 70.000T 109.500T UB 0.000T 0.000T ANGL (ATOM TRYP 1 CA ) (ATOM TRYP 1 CB ) (ATOM TRYP 1 CG ) 70.000T 112.500T UB 0.000T 0.000T ANGL (ATOM TRYP 1 CB ) (ATOM TRYP 1 CG ) (ATOM TRYP 1 CD1 ) 70.000T 121.500T UB 0.000T 0.000T ANGL (ATOM TRYP 1 CB ) (ATOM TRYP 1 CG ) (ATOM TRYP 1 CD2 ) 65.000T 126.500T UB 0.000T 0.000T ANGL (ATOM TRYP 1 CD1 ) (ATOM TRYP 1 CG ) (ATOM TRYP 1 CD2 ) 70.000T 122.500T UB 0.000T 0.000T ANGL (ATOM TRYP 1 CG ) (ATOM TRYP 1 CD1 ) (ATOM TRYP 1 NE1 ) 90.000T 109.500T UB 0.000T 0.000T ANGL (ATOM TRYP 1 CG ) (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CE2 ) 70.000T 106.500T UB 0.000T 0.000T ANGL (ATOM TRYP 1 CD1 ) (ATOM TRYP 1 NE1 ) (ATOM TRYP 1 HE1 ) 35.000T 120.000T UB 0.000T 0.000T ANGL (ATOM TRYP 1 CD1 ) (ATOM TRYP 1 NE1 ) (ATOM TRYP 1 CE2 ) 60.000T 108.000T UB 0.000T 0.000T ANGL (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CE2 ) (ATOM TRYP 1 NE1 ) 65.000T 109.000T UB 0.000T 0.000T ANGL (ATOM TRYP 1 CE2 ) (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CE3 ) 70.000T 122.500T UB 0.000T 0.000T ANGL (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CE2 ) (ATOM TRYP 1 CZ2 ) 70.000T 122.500T UB 0.000T 0.000T ANGL (ATOM TRYP 1 HE1 ) (ATOM TRYP 1 NE1 ) (ATOM TRYP 1 CE2 ) 30.000T 120.000T UB 0.000T 0.000T ANGL (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CE3 ) (ATOM TRYP 1 CZ3 ) 90.000T 119.000T UB 0.000T 0.000T ANGL (ATOM TRYP 1 CE2 ) (ATOM TRYP 1 CZ2 ) (ATOM TRYP 1 CH2 ) 90.000T 119.000T UB 0.000T 0.000T ANGL (ATOM TRYP 1 CE3 ) (ATOM TRYP 1 CZ3 ) (ATOM TRYP 1 CH2 ) 90.000T 120.500T UB 0.000T 0.000T ANGL (ATOM TRYP 1 CZ2 ) (ATOM TRYP 1 CH2 ) (ATOM TRYP 1 CZ3 ) 90.000T 120.500T UB 0.000T 0.000T ANGL (ATOM TRYP 1 HT1 ) (ATOM TRYP 1 N ) (ATOM TRYP 1 HT2 ) 40.000T 109.500T UB 0.000T 0.000T ANGL (ATOM TRYP 1 HT2 ) (ATOM TRYP 1 N ) (ATOM TRYP 1 HT3 ) 40.000T 109.500T UB 0.000T 0.000T ANGL (ATOM TRYP 1 HT2 ) (ATOM TRYP 1 N ) (ATOM TRYP 1 CA ) 35.000T 109.500T UB 0.000T 0.000T ANGL (ATOM TRYP 1 HT1 ) (ATOM TRYP 1 N ) (ATOM TRYP 1 HT3 ) 40.000T 109.500T UB 0.000T 0.000T ANGL (ATOM TRYP 1 HT1 ) (ATOM TRYP 1 N ) (ATOM TRYP 1 CA ) 35.000T 109.500T UB 0.000T 0.000T ANGL (ATOM TRYP 1 HT3 ) (ATOM TRYP 1 N ) (ATOM TRYP 1 CA ) 35.000T 109.500T UB 0.000T 0.000T ANGL (ATOM TRYP 1 CA ) (ATOM TRYP 1 C ) (ATOM TRYP 1 OT1 ) 85.000T 117.500T UB 0.000T 0.000T ANGL (ATOM TRYP 1 CA ) (ATOM TRYP 1 C ) (ATOM TRYP 1 OT2 ) 85.000T 117.500T UB 0.000T 0.000T ANGL (ATOM TRYP 1 OT1 ) (ATOM TRYP 1 C ) (ATOM TRYP 1 OT2 ) 85.000T 122.500T UB 0.000T 0.000T DIHE (ATOM TRYP 1 N ) (ATOM TRYP 1 CA ) (ATOM TRYP 1 CB ) (ATOM TRYP 1 CG ) MULT 1 1.60T 3T 0.00T DIHE (ATOM TRYP 1 CA ) (ATOM TRYP 1 CB ) (ATOM TRYP 1 CG ) (ATOM TRYP 1 CD1 ) MULT 1 0.00T 3T 0.00T DIHE (ATOM TRYP 1 CD1 ) (ATOM TRYP 1 CE2 ) (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CZ3 ) MULT 1 5.00T 2T 180.00T DIHE (ATOM TRYP 1 CD1 ) (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CE2 ) (ATOM TRYP 1 CH2 ) MULT 1 5.00T 2T 180.00T DIHE (ATOM TRYP 1 CZ2 ) (ATOM TRYP 1 CE2 ) (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CG ) MULT 1 2.50T 2T 180.00T DIHE (ATOM TRYP 1 CE3 ) (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CE2 ) (ATOM TRYP 1 NE1 ) MULT 1 2.50T 2T 180.00T DIHE (ATOM TRYP 1 HT2 ) (ATOM TRYP 1 N ) (ATOM TRYP 1 CA ) (ATOM TRYP 1 C ) MULT 1 0.60T 3T 0.00T DIHE (ATOM TRYP 1 HT1 ) (ATOM TRYP 1 N ) (ATOM TRYP 1 CA ) (ATOM TRYP 1 C ) MULT 1 0.60T 3T 0.00T DIHE (ATOM TRYP 1 HT3 ) (ATOM TRYP 1 N ) (ATOM TRYP 1 CA ) (ATOM TRYP 1 C ) MULT 1 0.60T 3T 0.00T DIHE (ATOM TRYP 1 N ) (ATOM TRYP 1 CA ) (ATOM TRYP 1 C ) (ATOM TRYP 1 OT2 ) MULT 1 0.00T 3T 0.00T IMPR (ATOM TRYP 1 CA ) (ATOM TRYP 1 N ) (ATOM TRYP 1 C ) (ATOM TRYP 1 CB ) MULT 1 55.00T 0T 35.26T IMPR (ATOM TRYP 1 CG ) (ATOM TRYP 1 CD1 ) (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CB ) MULT 1 90.00T 0T 0.00T IMPR (ATOM TRYP 1 NE1 ) (ATOM TRYP 1 CD1 ) (ATOM TRYP 1 CE2 ) (ATOM TRYP 1 HE1 ) MULT 1 45.00T 0T 0.00T IMPR (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CE2 ) (ATOM TRYP 1 CZ2 ) (ATOM TRYP 1 CH2 ) MULT 1 25.00T 0T 0.00T IMPR (ATOM TRYP 1 CE2 ) (ATOM TRYP 1 CZ2 ) (ATOM TRYP 1 CH2 ) (ATOM TRYP 1 CZ3 ) MULT 1 25.00T 0T 0.00T IMPR (ATOM TRYP 1 CZ2 ) (ATOM TRYP 1 CH2 ) (ATOM TRYP 1 CZ3 ) (ATOM TRYP 1 CE3 ) MULT 1 25.00T 0T 0.00T IMPR (ATOM TRYP 1 CH2 ) (ATOM TRYP 1 CZ3 ) (ATOM TRYP 1 CE3 ) (ATOM TRYP 1 CD2 ) MULT 1 25.00T 0T 0.00T IMPR (ATOM TRYP 1 CZ3 ) (ATOM TRYP 1 CE3 ) (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CE2 ) MULT 1 25.00T 0T 0.00T IMPR (ATOM TRYP 1 CE3 ) (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CE2 ) (ATOM TRYP 1 CZ2 ) MULT 1 25.00T 0T 0.00T IMPR (ATOM TRYP 1 CG ) (ATOM TRYP 1 CD1 ) (ATOM TRYP 1 NE1 ) (ATOM TRYP 1 CE2 ) MULT 1 25.00T 0T 0.00T IMPR (ATOM TRYP 1 CD1 ) (ATOM TRYP 1 NE1 ) (ATOM TRYP 1 CE2 ) (ATOM TRYP 1 CD2 ) MULT 1 25.00T 0T 0.00T IMPR (ATOM TRYP 1 NE1 ) (ATOM TRYP 1 CE2 ) (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CG ) MULT 1 100.00T 0T 0.00T IMPR (ATOM TRYP 1 CE2 ) (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CG ) (ATOM TRYP 1 CD1 ) MULT 1 25.00T 0T 0.00T IMPR (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CG ) (ATOM TRYP 1 CD1 ) (ATOM TRYP 1 NE1 ) MULT 1 100.00T 0T 0.00T IMPR (ATOM TRYP 1 C ) (ATOM TRYP 1 CA ) (ATOM TRYP 1 OT2 ) (ATOM TRYP 1 OT1 ) MULT 1 100.00T 0T 0.00T ! slot eps sigma eps(1:4) sigma(1:4) TYPE-based parameters NONBonded 1 0.1200 3.7418 0.1000 3.3854 NONBonded 2 0.0486 4.2140 0.1000 3.3854 NONBonded 3 0.1142 3.9823 0.1000 3.3854 NONBonded 4 0.1811 3.8576 0.1000 3.3854 NONBonded 5 0.1200 3.7418 0.1000 3.3854 NONBonded 6 0.0498 1.4254 0.0498 1.4254 NONBonded 7 0.0498 1.4254 0.0498 1.4254 NONBonded 8 0.2384 2.8509 0.2384 2.8509 NONBonded 9 0.2384 2.8509 0.2384 2.8509 NONBonded 10 0.2384 2.8509 0.2384 2.8509 NONBonded 11 0.2384 2.8509 0.2384 2.8509 NONBonded 12 0.2384 2.8509 0.2384 2.8509 NONBonded 13 0.2384 2.8509 0.2384 2.8509 NONBonded 14 0.2384 2.8509 0.2384 2.8509 NONBonded 15 0.1591 2.8509 0.1591 2.8509 NONBonded 16 0.6469 2.8509 0.6469 2.8509 NONBonded 17 0.1591 2.8509 0.1591 2.8509 NONBonded 18 0.0430 3.3676 0.0430 3.3676 NONBonded 19 0.0430 3.3676 0.0430 3.3676 NBFIx 6 13 0.050 0.100 0.050 0.100 NBFIx 6 14 0.050 0.100 0.050 0.100 NBFIx 6 15 0.050 0.100 0.050 0.100 NBFIx 6 16 0.050 0.100 0.050 0.100 NBFIx 6 17 0.050 0.100 0.050 0.100 NBFIx 7 13 0.050 0.100 0.050 0.100 NBFIx 7 14 0.050 0.100 0.050 0.100 NBFIx 7 15 0.050 0.100 0.050 0.100 NBFIx 7 16 0.050 0.100 0.050 0.100 NBFIx 7 17 0.050 0.100 0.050 0.100 ATOM-based parameters Atom-selections TRYP 1 CG slot= 1 TRYP 1 CD2 slot= 1 TRYP 1 CE2 slot= 1 TRYP 1 C slot= 1 TRYP 1 CA slot= 2 TRYP 1 CB slot= 3 TRYP 1 CE3 slot= 5 TRYP 1 CD1 slot= 5 TRYP 1 CZ2 slot= 5 TRYP 1 CZ3 slot= 5 TRYP 1 CH2 slot= 5 TRYP 1 HE1 slot= 6 TRYP 1 HT1 slot= 7 TRYP 1 HT2 slot= 7 TRYP 1 HT3 slot= 7 TRYP 1 NE1 slot= 10 TRYP 1 N slot= 12 TRYP 1 OT1 slot= 16 TRYP 1 OT2 slot= 16 X-PLOR>set message=off end X-PLOR> X-PLOR>energy end --------------- cycle= 1 -------------------------------------------------- | Etotal =-32.972 grad(E)=22.936 E(BOND)=6.981 E(ANGL)=12.573 | | E(DIHE)=0.074 E(IMPR)=4.971 E(VDW )=-2.780 E(ELEC)=-54.790 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR>!------------------------------------------- X-PLOR>! learn parameters from existing trajectory X-PLOR>!------------------------------------------- X-PLOR> X-PLOR>parameters PARRDR> learn init sele=(all) mode=statistics end PARRDR>end X-PLOR> X-PLOR>parameters learn accum end end X-PLOR> X-PLOR>evaluate ($begin=10) X-PLOR>evaluate ($skip=10) X-PLOR>evaluate ($stop=500) X-PLOR>read dynamics READ-TRAJectory> ascii=true READ-TRAJectory> input=learn1.dat READ-TRAJectory> begin=$begin skip=$skip stop=$stop READ-TRAJectory>end READC: reading file= 1 ISTART= 10 READC: 19 atoms were "free" READC: NUNIt= 1 READC: BEGIn= 10 SKIP= 10 STOP= 500 READC: TIMEstep= 0.00200000 ps header= CORD READ-TRAJectory: frame # 10 has been copied to the main coordinate set. X-PLOR> X-PLOR>parameters learn accum end end X-PLOR> X-PLOR>evaluate ($ntot=($stop-$begin)/$skip+1) X-PLOR>evaluate ($nframe=1) X-PLOR>while ($nframe < $ntot) loop lframe X-PLOR>read dynamics next end READCP: trajectory number 20 has been copied to the main coordinate set X-PLOR>parameters learn accum end end X-PLOR>evaluate ($nframe=$nframe+1) X-PLOR>end loop lframe X-PLOR>while ($nframe < $ntot) loop lframe X-PLOR>read dynamics next end READCP: trajectory number 30 has been copied to the main coordinate set X-PLOR>parameters learn accum end end X-PLOR>evaluate ($nframe=$nframe+1) X-PLOR>end loop lframe X-PLOR>while ($nframe < $ntot) loop lframe X-PLOR>read dynamics next end READCP: trajectory number 40 has been copied to the main coordinate set X-PLOR>parameters learn accum end end X-PLOR>evaluate ($nframe=$nframe+1) X-PLOR>end loop lframe X-PLOR>while ($nframe < $ntot) loop lframe X-PLOR>read dynamics next end READCP: trajectory number 50 has been copied to the main coordinate set X-PLOR>parameters learn accum end end X-PLOR>evaluate ($nframe=$nframe+1) X-PLOR>end loop lframe X-PLOR>while ($nframe < $ntot) loop lframe X-PLOR>read dynamics next end READCP: trajectory number 60 has been copied to the main coordinate set X-PLOR>parameters learn accum end end X-PLOR>evaluate ($nframe=$nframe+1) X-PLOR>end loop lframe X-PLOR>while ($nframe < $ntot) loop lframe X-PLOR>read dynamics next end READCP: trajectory number 70 has been copied to the main coordinate set X-PLOR>parameters learn accum end end X-PLOR>evaluate ($nframe=$nframe+1) X-PLOR>end loop lframe X-PLOR>while ($nframe < $ntot) loop lframe X-PLOR>read dynamics next end READCP: trajectory number 80 has been copied to the main coordinate set X-PLOR>parameters learn accum end end X-PLOR>evaluate ($nframe=$nframe+1) X-PLOR>end loop lframe X-PLOR>while ($nframe < $ntot) loop lframe X-PLOR>read dynamics next end READCP: trajectory number 90 has been copied to the main coordinate set X-PLOR>parameters learn accum end end X-PLOR>evaluate ($nframe=$nframe+1) X-PLOR>end loop lframe X-PLOR>while ($nframe < $ntot) loop lframe X-PLOR>read dynamics next end READCP: trajectory number 100 has been copied to the main coordinate set X-PLOR>parameters learn accum end end X-PLOR>evaluate ($nframe=$nframe+1) X-PLOR>end loop lframe X-PLOR>while ($nframe < $ntot) loop lframe X-PLOR>read dynamics next end READCP: trajectory number 110 has been copied to the main coordinate set X-PLOR>parameters learn accum end end X-PLOR>evaluate ($nframe=$nframe+1) X-PLOR>end loop lframe X-PLOR>while ($nframe < $ntot) loop lframe X-PLOR>read dynamics next end READCP: trajectory number 120 has been copied to the main coordinate set X-PLOR>parameters learn accum end end X-PLOR>evaluate ($nframe=$nframe+1) X-PLOR>end loop lframe X-PLOR>while ($nframe < $ntot) loop lframe X-PLOR>read dynamics next end READCP: trajectory number 130 has been copied to the main coordinate set X-PLOR>parameters learn accum end end X-PLOR>evaluate ($nframe=$nframe+1) X-PLOR>end loop lframe X-PLOR>while ($nframe < $ntot) loop lframe X-PLOR>read dynamics next end READCP: trajectory number 140 has been copied to the main coordinate set X-PLOR>parameters learn accum end end X-PLOR>evaluate ($nframe=$nframe+1) X-PLOR>end loop lframe X-PLOR>while ($nframe < $ntot) loop lframe X-PLOR>read dynamics next end READCP: trajectory number 150 has been copied to the main coordinate set X-PLOR>parameters learn accum end end X-PLOR>evaluate ($nframe=$nframe+1) X-PLOR>end loop lframe X-PLOR>while ($nframe < $ntot) loop lframe X-PLOR>read dynamics next end READCP: trajectory number 160 has been copied to the main coordinate set X-PLOR>parameters learn accum end end X-PLOR>evaluate ($nframe=$nframe+1) X-PLOR>end loop lframe X-PLOR>while ($nframe < $ntot) loop lframe X-PLOR>read dynamics next end READCP: trajectory number 170 has been copied to the main coordinate set X-PLOR>parameters learn accum end end X-PLOR>evaluate ($nframe=$nframe+1) X-PLOR>end loop lframe X-PLOR>while ($nframe < $ntot) loop lframe X-PLOR>read dynamics next end READCP: trajectory number 180 has been copied to the main coordinate set X-PLOR>parameters learn accum end end X-PLOR>evaluate ($nframe=$nframe+1) X-PLOR>end loop lframe X-PLOR>while ($nframe < $ntot) loop lframe X-PLOR>read dynamics next end READCP: trajectory number 190 has been copied to the main coordinate set X-PLOR>parameters learn accum end end X-PLOR>evaluate ($nframe=$nframe+1) X-PLOR>end loop lframe X-PLOR>while ($nframe < $ntot) loop lframe X-PLOR>read dynamics next end READCP: trajectory number 200 has been copied to the main coordinate set X-PLOR>parameters learn accum end end X-PLOR>evaluate ($nframe=$nframe+1) X-PLOR>end loop lframe X-PLOR>while ($nframe < $ntot) loop lframe X-PLOR>read dynamics next end READCP: trajectory number 210 has been copied to the main coordinate set X-PLOR>parameters learn accum end end X-PLOR>evaluate ($nframe=$nframe+1) X-PLOR>end loop lframe X-PLOR>while ($nframe < $ntot) loop lframe X-PLOR>read dynamics next end READCP: trajectory number 220 has been copied to the main coordinate set X-PLOR>parameters learn accum end end X-PLOR>evaluate ($nframe=$nframe+1) X-PLOR>end loop lframe X-PLOR>while ($nframe < $ntot) loop lframe X-PLOR>read dynamics next end READCP: trajectory number 230 has been copied to the main coordinate set X-PLOR>parameters learn accum end end X-PLOR>evaluate ($nframe=$nframe+1) X-PLOR>end loop lframe X-PLOR>while ($nframe < $ntot) loop lframe X-PLOR>read dynamics next end READCP: trajectory number 240 has been copied to the main coordinate set X-PLOR>parameters learn accum end end X-PLOR>evaluate ($nframe=$nframe+1) X-PLOR>end loop lframe X-PLOR>while ($nframe < $ntot) loop lframe X-PLOR>read dynamics next end READCP: trajectory number 250 has been copied to the main coordinate set X-PLOR>parameters learn accum end end X-PLOR>evaluate ($nframe=$nframe+1) X-PLOR>end loop lframe X-PLOR>while ($nframe < $ntot) loop lframe X-PLOR>read dynamics next end READCP: trajectory number 260 has been copied to the main coordinate set X-PLOR>parameters learn accum end end X-PLOR>evaluate ($nframe=$nframe+1) X-PLOR>end loop lframe X-PLOR>while ($nframe < $ntot) loop lframe X-PLOR>read dynamics next end READCP: trajectory number 270 has been copied to the main coordinate set X-PLOR>parameters learn accum end end X-PLOR>evaluate ($nframe=$nframe+1) X-PLOR>end loop lframe X-PLOR>while ($nframe < $ntot) loop lframe X-PLOR>read dynamics next end READCP: trajectory number 280 has been copied to the main coordinate set X-PLOR>parameters learn accum end end X-PLOR>evaluate ($nframe=$nframe+1) X-PLOR>end loop lframe X-PLOR>while ($nframe < $ntot) loop lframe X-PLOR>read dynamics next end READCP: trajectory number 290 has been copied to the main coordinate set X-PLOR>parameters learn accum end end X-PLOR>evaluate ($nframe=$nframe+1) X-PLOR>end loop lframe X-PLOR>while ($nframe < $ntot) loop lframe X-PLOR>read dynamics next end READCP: trajectory number 300 has been copied to the main coordinate set X-PLOR>parameters learn accum end end X-PLOR>evaluate ($nframe=$nframe+1) X-PLOR>end loop lframe X-PLOR>while ($nframe < $ntot) loop lframe X-PLOR>read dynamics next end READCP: trajectory number 310 has been copied to the main coordinate set X-PLOR>parameters learn accum end end X-PLOR>evaluate ($nframe=$nframe+1) X-PLOR>end loop lframe X-PLOR>while ($nframe < $ntot) loop lframe X-PLOR>read dynamics next end READCP: trajectory number 320 has been copied to the main coordinate set X-PLOR>parameters learn accum end end X-PLOR>evaluate ($nframe=$nframe+1) X-PLOR>end loop lframe X-PLOR>while ($nframe < $ntot) loop lframe X-PLOR>read dynamics next end READCP: trajectory number 330 has been copied to the main coordinate set X-PLOR>parameters learn accum end end X-PLOR>evaluate ($nframe=$nframe+1) X-PLOR>end loop lframe X-PLOR>while ($nframe < $ntot) loop lframe X-PLOR>read dynamics next end READCP: trajectory number 340 has been copied to the main coordinate set X-PLOR>parameters learn accum end end X-PLOR>evaluate ($nframe=$nframe+1) X-PLOR>end loop lframe X-PLOR>while ($nframe < $ntot) loop lframe X-PLOR>read dynamics next end READCP: trajectory number 350 has been copied to the main coordinate set X-PLOR>parameters learn accum end end X-PLOR>evaluate ($nframe=$nframe+1) X-PLOR>end loop lframe X-PLOR>while ($nframe < $ntot) loop lframe X-PLOR>read dynamics next end READCP: trajectory number 360 has been copied to the main coordinate set X-PLOR>parameters learn accum end end X-PLOR>evaluate ($nframe=$nframe+1) X-PLOR>end loop lframe X-PLOR>while ($nframe < $ntot) loop lframe X-PLOR>read dynamics next end READCP: trajectory number 370 has been copied to the main coordinate set X-PLOR>parameters learn accum end end X-PLOR>evaluate ($nframe=$nframe+1) X-PLOR>end loop lframe X-PLOR>while ($nframe < $ntot) loop lframe X-PLOR>read dynamics next end READCP: trajectory number 380 has been copied to the main coordinate set X-PLOR>parameters learn accum end end X-PLOR>evaluate ($nframe=$nframe+1) X-PLOR>end loop lframe X-PLOR>while ($nframe < $ntot) loop lframe X-PLOR>read dynamics next end READCP: trajectory number 390 has been copied to the main coordinate set X-PLOR>parameters learn accum end end X-PLOR>evaluate ($nframe=$nframe+1) X-PLOR>end loop lframe X-PLOR>while ($nframe < $ntot) loop lframe X-PLOR>read dynamics next end READCP: trajectory number 400 has been copied to the main coordinate set X-PLOR>parameters learn accum end end X-PLOR>evaluate ($nframe=$nframe+1) X-PLOR>end loop lframe X-PLOR>while ($nframe < $ntot) loop lframe X-PLOR>read dynamics next end READCP: trajectory number 410 has been copied to the main coordinate set X-PLOR>parameters learn accum end end X-PLOR>evaluate ($nframe=$nframe+1) X-PLOR>end loop lframe X-PLOR>while ($nframe < $ntot) loop lframe X-PLOR>read dynamics next end READCP: trajectory number 420 has been copied to the main coordinate set X-PLOR>parameters learn accum end end X-PLOR>evaluate ($nframe=$nframe+1) X-PLOR>end loop lframe X-PLOR>while ($nframe < $ntot) loop lframe X-PLOR>read dynamics next end READCP: trajectory number 430 has been copied to the main coordinate set X-PLOR>parameters learn accum end end X-PLOR>evaluate ($nframe=$nframe+1) X-PLOR>end loop lframe X-PLOR>while ($nframe < $ntot) loop lframe X-PLOR>read dynamics next end READCP: trajectory number 440 has been copied to the main coordinate set X-PLOR>parameters learn accum end end X-PLOR>evaluate ($nframe=$nframe+1) X-PLOR>end loop lframe X-PLOR>while ($nframe < $ntot) loop lframe X-PLOR>read dynamics next end READCP: trajectory number 450 has been copied to the main coordinate set X-PLOR>parameters learn accum end end X-PLOR>evaluate ($nframe=$nframe+1) X-PLOR>end loop lframe X-PLOR>while ($nframe < $ntot) loop lframe X-PLOR>read dynamics next end READCP: trajectory number 460 has been copied to the main coordinate set X-PLOR>parameters learn accum end end X-PLOR>evaluate ($nframe=$nframe+1) X-PLOR>end loop lframe X-PLOR>while ($nframe < $ntot) loop lframe X-PLOR>read dynamics next end READCP: trajectory number 470 has been copied to the main coordinate set X-PLOR>parameters learn accum end end X-PLOR>evaluate ($nframe=$nframe+1) X-PLOR>end loop lframe X-PLOR>while ($nframe < $ntot) loop lframe X-PLOR>read dynamics next end READCP: trajectory number 480 has been copied to the main coordinate set X-PLOR>parameters learn accum end end X-PLOR>evaluate ($nframe=$nframe+1) X-PLOR>end loop lframe X-PLOR>while ($nframe < $ntot) loop lframe X-PLOR>read dynamics next end READCP: trajectory number 490 has been copied to the main coordinate set X-PLOR>parameters learn accum end end X-PLOR>evaluate ($nframe=$nframe+1) X-PLOR>end loop lframe X-PLOR>while ($nframe < $ntot) loop lframe X-PLOR>read dynamics next end READC: complete. 50 coordinate sets were passed to calling routine READCP: trajectory number 500 has been copied to the main coordinate set X-PLOR>parameters learn accum end end X-PLOR>evaluate ($nframe=$nframe+1) X-PLOR>end loop lframe X-PLOR>while ($nframe < $ntot) loop lframe X-PLOR>read dynamics next end X-PLOR>parameters learn accum end end X-PLOR>evaluate ($nframe=$nframe+1) X-PLOR>end loop lframe X-PLOR> X-PLOR>parameters learn terminate end end X-PLOR> X-PLOR>set message=normal end X-PLOR>parameters ? verbose end BOND C C 450.000 {sd= 0.026} 1.380 BOND C CH1E 405.000 {sd= 0.027} 1.520 BOND C CH2E 405.000 {sd= 0.027} 1.520 BOND C CH3E 405.000 {sd= 0.027} 1.520 BOND C CR1E 450.000 {sd= 0.026} 1.380 BOND C N 471.000 {sd= 0.025} 1.330 BOND C NC2 400.000 {sd= 0.027} 1.330 BOND C NH1 471.000 {sd= 0.025} 1.330 BOND C NH2 471.000 {sd= 0.025} 1.330 BOND C NP 471.000 {sd= 0.025} 1.330 BOND C NR 471.000 {sd= 0.025} 1.330 BOND C O 580.000 {sd= 0.023} 1.230 BOND C OC 580.000 {sd= 0.023} 1.230 BOND C OH1 450.000 {sd= 0.026} 1.380 BOND CH1E CH1E 225.000 {sd= 0.036} 1.530 BOND CH1E CH2E 225.000 {sd= 0.036} 1.520 BOND CH1E CH3E 225.000 {sd= 0.036} 1.520 BOND CH1E N 422.000 {sd= 0.026} 1.450 BOND CH1E NH1 422.000 {sd= 0.026} 1.450 BOND CH1E NH2 422.000 {sd= 0.026} 1.450 BOND CH1E NH3 422.000 {sd= 0.026} 1.450 BOND CH1E OH1 400.000 {sd= 0.027} 1.420 BOND CH2E CH2E 225.000 {sd= 0.036} 1.520 BOND CH2E CH3E 225.000 {sd= 0.036} 1.540 BOND CH2E CR1E 250.000 {sd= 0.034} 1.450 BOND CH2E N 422.000 {sd= 0.026} 1.450 BOND CH2E NH1 422.000 {sd= 0.026} 1.450 BOND CH2E NH2 422.000 {sd= 0.026} 1.450 BOND CH2E NH3 422.000 {sd= 0.026} 1.450 BOND CH2E OH1 400.000 {sd= 0.027} 1.420 BOND CH2E S 450.000 {sd= 0.026} 1.810 BOND CH2E SH1E 450.000 {sd= 0.026} 1.810 BOND CH3E NH1 422.000 {sd= 0.026} 1.490 BOND CH3E S 450.000 {sd= 0.026} 1.770 BOND CR1E CR1E 450.000 {sd= 0.026} 1.380 BOND CR1E NH1 450.000 {sd= 0.026} 1.305 BOND CR1E NR 450.000 {sd= 0.026} 1.305 BOND H NH1 405.000 {sd= 0.027} 0.980 BOND H NH2 405.000 {sd= 0.027} 0.980 BOND H OH1 450.000 {sd= 0.026} 0.960 BOND HC NC2 405.000 {sd= 0.027} 1.000 BOND HC NH1 405.000 {sd= 0.027} 0.980 BOND HC NH3 405.000 {sd= 0.027} 1.040 BOND OC S 400.000 {sd= 0.027} 1.430 BOND S S 500.000 {sd= 0.024} 2.020 ANGLe C C C 70.00 {sd= 3.726} 106.5000 ANGLe C C CH2E 65.00 {sd= 3.867} 126.5000 ANGLe C C CH3E 65.00 {sd= 3.867} 126.5000 ANGLe C C CR1E 70.00 {sd= 3.726} 122.5000 ANGLe C C NH1 65.00 {sd= 3.867} 109.0000 ANGLe C C NP 65.00 {sd= 3.867} 112.5000 ANGLe C C NR 65.00 {sd= 3.867} 112.5000 ANGLe C C OH1 65.00 {sd= 3.867} 119.0000 ANGLe C CH1E CH1E 70.00 {sd= 3.726} 110.0000 ANGLe C CH1E CH2E 70.00 {sd= 3.726} 109.5000 ANGLe C CH1E CH3E 70.00 {sd= 3.726} 106.5000 ANGLe C CH1E N 45.00 {sd= 4.648} 111.6000 ANGLe C CH1E NH1 45.00 {sd= 4.648} 111.6000 ANGLe C CH1E NH2 45.00 {sd= 4.648} 111.6000 ANGLe C CH1E NH3 45.00 {sd= 4.648} 111.6000 ANGLe C CH2E CH1E 70.00 {sd= 3.726} 112.5000 ANGLe C CH2E CH2E 70.00 {sd= 3.726} 113.0000 ANGLe C CH2E NH1 70.00 {sd= 3.726} 111.6000 ANGLe C CH2E NH2 70.00 {sd= 3.726} 111.6000 ANGLe C CH2E NH3 70.00 {sd= 3.726} 111.6000 ANGLe C CR1E C 90.00 {sd= 3.286} 126.5000 ANGLe C CR1E CH2E 90.00 {sd= 3.286} 122.0000 ANGLe C CR1E CR1E 90.00 {sd= 3.286} 119.0000 ANGLe C CR1E NH1 90.00 {sd= 3.286} 109.5000 ANGLe C CR1E NR 90.00 {sd= 3.286} 106.5000 ANGLe C N CH1E 80.00 {sd= 3.486} 120.0000 ANGLe C N CH2E 80.00 {sd= 3.486} 120.0000 ANGLe C NC2 HC 35.00 {sd= 5.270} 120.0000 ANGLe C NH1 C 60.00 {sd= 4.025} 102.5000 ANGLe C NH1 CH1E 77.50 {sd= 3.541} 120.0000 ANGLe C NH1 CH2E 77.50 {sd= 3.541} 120.0000 ANGLe C NH1 CH3E 77.50 {sd= 3.541} 120.0000 ANGLe C NH1 CR1E 60.00 {sd= 4.025} 108.0000 ANGLe C NH1 H 30.00 {sd= 5.692} 120.0000 ANGLe C NH2 H 30.00 {sd= 5.692} 120.0000 ANGLe C NP C 70.00 {sd= 3.726} 102.5000 ANGLe C NR C 70.00 {sd= 3.726} 102.5000 ANGLe C NR CR1E 70.00 {sd= 3.726} 109.5000 ANGLe C OH1 H 50.00 {sd= 4.409} 109.5000 ANGLe CH1E C N 20.00 {sd= 6.971} 117.5000 ANGLe CH1E C NH1 20.00 {sd= 6.971} 117.5000 ANGLe CH1E C O 85.00 {sd= 3.382} 121.5000 ANGLe CH1E C OC 85.00 {sd= 3.382} 117.5000 ANGLe CH1E C OH1 85.00 {sd= 3.382} 120.0000 ANGLe CH1E CH1E CH2E 45.00 {sd= 4.648} 112.5000 ANGLe CH1E CH1E CH3E 45.00 {sd= 4.648} 111.0000 ANGLe CH1E CH1E NH1 50.00 {sd= 4.409} 110.0000 ANGLe CH1E CH1E NH2 50.00 {sd= 4.409} 109.5000 ANGLe CH1E CH1E NH3 50.00 {sd= 4.409} 107.5000 ANGLe CH1E CH1E OH1 50.00 {sd= 4.409} 104.5000 ANGLe CH1E CH2E CH1E 45.00 {sd= 4.648} 117.0000 ANGLe CH1E CH2E CH2E 45.00 {sd= 4.648} 112.5000 ANGLe CH1E CH2E CH3E 45.00 {sd= 4.648} 113.0000 ANGLe CH1E CH2E OH1 45.00 {sd= 4.648} 111.0000 ANGLe CH1E CH2E S 50.00 {sd= 4.409} 112.5000 ANGLe CH1E CH2E SH1E 50.00 {sd= 4.409} 112.5000 ANGLe CH1E N CH2E 60.00 {sd= 4.025} 110.0000 ANGLe CH1E N CH3E 60.00 {sd= 4.025} 110.0000 ANGLe CH1E NH1 CH3E 60.00 {sd= 4.025} 120.0000 ANGLe CH1E NH1 H 35.00 {sd= 5.270} 120.0000 ANGLe CH1E NH2 CH2E 60.00 {sd= 4.025} 120.0000 ANGLe CH1E NH2 H 35.00 {sd= 5.270} 120.0000 ANGLe CH1E NH3 CH2E 35.00 {sd= 5.270} 109.5000 ANGLe CH1E NH3 HC 35.00 {sd= 5.270} 109.5000 ANGLe CH1E OH1 H 35.00 {sd= 5.270} 109.5000 ANGLe CH2E C CR1E 70.00 {sd= 3.726} 121.5000 ANGLe CH2E C N 20.00 {sd= 6.971} 117.5000 ANGLe CH2E C NH1 20.00 {sd= 6.971} 117.5000 ANGLe CH2E C NH2 20.00 {sd= 6.971} 117.5000 ANGLe CH2E C NR 60.00 {sd= 4.025} 116.0000 ANGLe CH2E C O 85.00 {sd= 3.382} 121.6000 ANGLe CH2E C OC 85.00 {sd= 3.382} 118.5000 ANGLe CH2E C OH1 85.00 {sd= 3.382} 120.0000 ANGLe CH2E CH1E CH3E 50.00 {sd= 4.409} 111.5000 ANGLe CH2E CH1E N 65.00 {sd= 3.867} 104.0000 ANGLe CH2E CH1E NH1 65.00 {sd= 3.867} 110.0000 ANGLe CH2E CH1E NH2 65.00 {sd= 3.867} 110.0000 ANGLe CH2E CH1E NH3 65.00 {sd= 3.867} 110.0000 ANGLe CH2E CH2E CH2E 45.00 {sd= 4.648} 110.0000 ANGLe CH2E CH2E CH3E 45.00 {sd= 4.648} 111.0000 ANGLe CH2E CH2E N 65.00 {sd= 3.867} 105.0000 ANGLe CH2E CH2E NH1 65.00 {sd= 3.867} 111.0000 ANGLe CH2E CH2E NH2 65.00 {sd= 3.867} 109.5000 ANGLe CH2E CH2E NH3 65.00 {sd= 3.867} 110.5000 ANGLe CH2E CH2E S 50.00 {sd= 4.409} 112.5000 ANGLe CH2E N CH3E 60.00 {sd= 4.025} 109.5000 ANGLe CH2E NH1 CH3E 60.00 {sd= 4.025} 120.0000 ANGLe CH2E NH1 H 35.00 {sd= 5.270} 120.0000 ANGLe CH2E NH2 H 35.00 {sd= 5.270} 120.0000 ANGLe CH2E NH3 HC 35.00 {sd= 5.270} 109.5000 ANGLe CH2E OH1 H 35.00 {sd= 5.270} 109.5000 ANGLe CH2E S CH3E 50.00 {sd= 4.409} 99.5000 ANGLe CH2E S S 50.00 {sd= 4.409} 104.2000 ANGLe CH3E C N 20.00 {sd= 6.971} 117.5000 ANGLe CH3E C NH1 20.00 {sd= 6.971} 117.5000 ANGLe CH3E C O 85.00 {sd= 3.382} 121.5000 ANGLe CH3E CH1E CH3E 50.00 {sd= 4.409} 111.0000 ANGLe CH3E CH1E NH1 65.00 {sd= 3.867} 108.5000 ANGLe CH3E CH1E NH2 65.00 {sd= 3.867} 109.5000 ANGLe CH3E CH1E NH3 65.00 {sd= 3.867} 109.5000 ANGLe CH3E CH1E OH1 60.00 {sd= 4.025} 110.5000 ANGLe CH3E CH2E OH1 45.00 {sd= 4.648} 111.0000 ANGLe CH3E NH1 H 35.00 {sd= 5.270} 120.0000 ANGLe CR1E C CR1E 65.00 {sd= 3.867} 120.5000 ANGLe CR1E C NH1 65.00 {sd= 3.867} 110.5000 ANGLe CR1E C NP 65.00 {sd= 3.867} 122.5000 ANGLe CR1E C NR 65.00 {sd= 3.867} 122.5000 ANGLe CR1E C OH1 65.00 {sd= 3.867} 119.0000 ANGLe CR1E CR1E CR1E 90.00 {sd= 3.286} 120.5000 ANGLe CR1E NH1 CR1E 65.00 {sd= 3.867} 110.0000 ANGLe CR1E NH1 H 35.00 {sd= 5.270} 120.0000 ANGLe CR1E NR CR1E 65.00 {sd= 3.867} 110.0000 ANGLe H NH2 H 40.00 {sd= 4.930} 125.0000 ANGLe HC NC2 HC 40.00 {sd= 4.930} 120.0000 ANGLe HC NH3 HC 40.00 {sd= 4.930} 109.5000 ANGLe N C O 85.00 {sd= 3.382} 121.0000 ANGLe NC2 C NC2 70.00 {sd= 3.726} 120.0000 ANGLe NC2 C NH1 70.00 {sd= 3.726} 120.0000 ANGLe NH1 C NR 70.00 {sd= 3.726} 120.0000 ANGLe NH1 C O 65.00 {sd= 3.867} 121.0000 ANGLe NH1 CR1E NH1 70.00 {sd= 3.726} 109.0000 ANGLe NH1 CR1E NR 70.00 {sd= 3.726} 109.0000 ANGLe NH2 C O 65.00 {sd= 3.867} 121.0000 ANGLe O C OH1 85.00 {sd= 3.382} 120.0000 ANGLe OC C OC 85.00 {sd= 3.382} 122.5000 ANGLe OC S OC 85.00 {sd= 3.382} 109.5000 DIHEdral C C C CR1E 2.50 {sd= 19.718} 2 180.0000 DIHEdral CH1E C N CH1E 10.00 {sd= 9.859} 2 180.0000 DIHEdral CH2E C N CH1E 10.00 {sd= 9.859} 2 180.0000 DIHEdral CR1E C C CR1E 5.00 {sd= 13.943} 2 180.0000 DIHEdral CR1E C C NH1 2.50 {sd= 19.718} 2 180.0000 DIHEdral CR1E C C NH1E 2.50 {sd= 19.718} 2 180.0000 DIHEdral X C CH1E X 0.00 {sd=999999.000} 3 0.0000 DIHEdral X C CH2E X 0.00 {sd=999999.000} 3 0.0000 DIHEdral X C CR1E X 10.00 {sd= 9.859} 2 180.0000 DIHEdral X C N X 8.20 {sd= 10.888} 2 180.0000 DIHEdral X C NC2 X 8.20 {sd= 10.888} 2 180.0000 DIHEdral X C NH1 X 8.20 {sd= 10.888} 2 180.0000 DIHEdral X C NH2 X 8.20 {sd= 10.888} 2 180.0000 DIHEdral X C OH1 X 1.80 {sd= 23.238} 2 180.0000 DIHEdral X CH1E CH1E X 1.60 {sd= 24.648} 3 0.0000 DIHEdral X CH1E CH2E X 1.60 {sd= 24.648} 3 0.0000 DIHEdral X CH1E N X 0.30 {sd= 56.921} 3 0.0000 DIHEdral X CH1E NH1 X 0.30 {sd= 56.921} 3 0.0000 DIHEdral X CH1E NH2 X 1.80 {sd= 23.238} 3 0.0000 DIHEdral X CH1E NH3 X 0.60 {sd= 40.249} 3 0.0000 DIHEdral X CH1E OH1 X 0.50 {sd= 44.091} 3 0.0000 DIHEdral X CH2E CH2E X 1.60 {sd= 24.648} 3 0.0000 DIHEdral X CH2E N X 0.30 {sd= 56.921} 3 0.0000 DIHEdral X CH2E NH1 X 0.30 {sd= 56.921} 3 0.0000 DIHEdral X CH2E NH2 X 0.60 {sd= 40.249} 3 0.0000 DIHEdral X CH2E NH3 X 0.60 {sd= 40.249} 3 0.0000 DIHEdral X CH2E OH1 X 0.50 {sd= 44.091} 3 0.0000 DIHEdral X CH2E S X 1.20 {sd= 28.461} 2 0.0000 DIHEdral X S S X 4.00 {sd= 15.589} 2 0.0000 IMPRoper C C CR1E CH2E 90.00 {sd= 3.286} 0 0.0000 IMPRoper C CH2E CH1E N 45.00 {sd= 4.648} 0 0.0000 IMPRoper C CR1E C CH2E 90.00 {sd= 3.286} 0 0.0000 IMPRoper C CR1E CR1E CH2E 90.00 {sd= 3.286} 0 0.0000 IMPRoper C CR1E CR1E OH1 150.00 {sd= 2.546} 0 0.0000 IMPRoper C CR1E NH1 CH2E 90.00 {sd= 3.286} 0 0.0000 IMPRoper C H H NH2 45.00 {sd= 4.648} 0 0.0000 IMPRoper C NH1 CR1E CH2E 90.00 {sd= 3.286} 0 0.0000 IMPRoper C OC OC CH1E 100.00 {sd= 3.118} 0 0.0000 IMPRoper C OC OC CH2E 100.00 {sd= 3.118} 0 0.0000 IMPRoper C X X C 25.00 {sd= 6.235} 0 0.0000 IMPRoper C X X CH2E 90.00 {sd= 3.286} 0 0.0000 IMPRoper C X X CH3E 90.00 {sd= 3.286} 0 0.0000 IMPRoper C X X CR1E 25.00 {sd= 6.235} 0 0.0000 IMPRoper C X X H 75.00 {sd= 3.600} 0 0.0000 IMPRoper C X X NH1 100.00 {sd= 3.118} 0 0.0000 IMPRoper C X X NR 25.00 {sd= 6.235} 0 0.0000 IMPRoper C X X O 100.00 {sd= 3.118} 0 0.0000 IMPRoper C X X OC 100.00 {sd= 3.118} 0 0.0000 IMPRoper C X X OH1 150.00 {sd= 2.546} 0 0.0000 IMPRoper CH1E X X CH1E 55.00 {sd= 4.204} 0 35.2644 IMPRoper CH1E X X CH2E 55.00 {sd= 4.204} 0 35.2644 IMPRoper CH1E X X CH3E 55.00 {sd= 4.204} 0 35.2644 IMPRoper CH1E X X NH1 45.00 {sd= 4.648} 0 0.0000 IMPRoper CH2E X X N 45.00 {sd= 4.648} 0 0.0000 IMPRoper CH2E X X NH1 45.00 {sd= 4.648} 0 0.0000 IMPRoper CH3E X X NH1 45.00 {sd= 4.648} 0 0.0000 IMPRoper CR1E X X CR1E 25.00 {sd= 6.235} 0 0.0000 IMPRoper CR1E X X NH1 25.00 {sd= 6.235} 0 0.0000 IMPRoper CR1E X X NR 25.00 {sd= 6.235} 0 0.0000 IMPRoper H X X NH1 45.00 {sd= 4.648} 0 0.0000 IMPRoper H X X NH2 45.00 {sd= 4.648} 0 0.0000 IMPRoper H X X O 45.00 {sd= 4.648} 0 0.0000 IMPRoper HC X X NC2 45.00 {sd= 4.648} 0 0.0000 IMPRoper NH1 X X NH1 25.00 {sd= 6.235} 0 0.0000 IMPRoper NH1 X X NR 25.00 {sd= 6.235} 0 0.0000 ! eps sigma eps(1:4) sigma(1:4) NONBonded C 0.1200 3.7418 0.1000 3.3854 NONBonded CH1E 0.0486 4.2140 0.1000 3.3854 NONBonded CH2E 0.1142 3.9823 0.1000 3.3854 NONBonded CH3E 0.1811 3.8576 0.1000 3.3854 NONBonded CR1E 0.1200 3.7418 0.1000 3.3854 NONBonded H 0.0498 1.4254 0.0498 1.4254 NONBonded HC 0.0498 1.4254 0.0498 1.4254 NONBonded N 0.2384 2.8509 0.2384 2.8509 NONBonded NC2 0.2384 2.8509 0.2384 2.8509 NONBonded NH1 0.2384 2.8509 0.2384 2.8509 NONBonded NH2 0.2384 2.8509 0.2384 2.8509 NONBonded NH3 0.2384 2.8509 0.2384 2.8509 NONBonded NP 0.2384 2.8509 0.2384 2.8509 NONBonded NR 0.2384 2.8509 0.2384 2.8509 NONBonded O 0.1591 2.8509 0.1591 2.8509 NONBonded OC 0.6469 2.8509 0.6469 2.8509 NONBonded OH1 0.1591 2.8509 0.1591 2.8509 NONBonded S 0.0430 3.3676 0.0430 3.3676 NONBonded SH1E 0.0430 3.3676 0.0430 3.3676 NBFIx H NP 0.050 0.100 0.050 0.100 NBFIx H NR 0.050 0.100 0.050 0.100 NBFIx H O 0.050 0.100 0.050 0.100 NBFIx H OC 0.050 0.100 0.050 0.100 NBFIx H OH1 0.050 0.100 0.050 0.100 NBFIx HC NP 0.050 0.100 0.050 0.100 NBFIx HC NR 0.050 0.100 0.050 0.100 NBFIx HC O 0.050 0.100 0.050 0.100 NBFIx HC OC 0.050 0.100 0.050 0.100 NBFIx HC OH1 0.050 0.100 0.050 0.100 ! hbond Emin Rmin HBONd N* N* -3.0000 3.0000 HBONd N* O* -3.5000 2.9000 HBONd O* N* -4.0000 2.8500 HBONd O* O* -4.2500 2.7500 Listing of all atom-based (F) and type-based (T) parameters. BOND (ATOM TRYP 1 N ) (ATOM TRYP 1 CA ) 219.686F 1.446F BOND (ATOM TRYP 1 CA ) (ATOM TRYP 1 C ) 278.611F 1.510F BOND (ATOM TRYP 1 CA ) (ATOM TRYP 1 CB ) 236.250F 1.538F BOND (ATOM TRYP 1 CB ) (ATOM TRYP 1 CG ) 379.785F 1.525F BOND (ATOM TRYP 1 CG ) (ATOM TRYP 1 CD1 ) 330.914F 1.367F BOND (ATOM TRYP 1 CG ) (ATOM TRYP 1 CD2 ) 716.350F 1.374F BOND (ATOM TRYP 1 CD1 ) (ATOM TRYP 1 NE1 ) 368.290F 1.308F BOND (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CE2 ) 506.901F 1.384F BOND (ATOM TRYP 1 NE1 ) (ATOM TRYP 1 HE1 ) 827.008F 0.985F BOND (ATOM TRYP 1 NE1 ) (ATOM TRYP 1 CE2 ) 426.039F 1.345F BOND (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CE3 ) 520.863F 1.381F BOND (ATOM TRYP 1 CE2 ) (ATOM TRYP 1 CZ2 ) 335.573F 1.378F BOND (ATOM TRYP 1 CE3 ) (ATOM TRYP 1 CZ3 ) 778.952F 1.381F BOND (ATOM TRYP 1 CZ2 ) (ATOM TRYP 1 CH2 ) 521.575F 1.383F BOND (ATOM TRYP 1 CZ3 ) (ATOM TRYP 1 CH2 ) 809.429F 1.384F BOND (ATOM TRYP 1 HT1 ) (ATOM TRYP 1 N ) 633.878F 1.040F BOND (ATOM TRYP 1 HT2 ) (ATOM TRYP 1 N ) 1214.231F 1.043F BOND (ATOM TRYP 1 HT3 ) (ATOM TRYP 1 N ) 774.614F 1.029F BOND (ATOM TRYP 1 C ) (ATOM TRYP 1 OT1 ) 564.350F 1.236F BOND (ATOM TRYP 1 C ) (ATOM TRYP 1 OT2 ) 562.570F 1.222F ANGL (ATOM TRYP 1 N ) (ATOM TRYP 1 CA ) (ATOM TRYP 1 C ) 29.878F 98.685F UB 0.000F 0.000F ANGL (ATOM TRYP 1 N ) (ATOM TRYP 1 CA ) (ATOM TRYP 1 CB ) 108.846F 112.108F UB 0.000F 0.000F ANGL (ATOM TRYP 1 C ) (ATOM TRYP 1 CA ) (ATOM TRYP 1 CB ) 130.711F 111.414F UB 0.000F 0.000F ANGL (ATOM TRYP 1 CA ) (ATOM TRYP 1 CB ) (ATOM TRYP 1 CG ) 75.186F 114.305F UB 0.000F 0.000F ANGL (ATOM TRYP 1 CB ) (ATOM TRYP 1 CG ) (ATOM TRYP 1 CD1 ) 104.392F 120.946F UB 0.000F 0.000F ANGL (ATOM TRYP 1 CB ) (ATOM TRYP 1 CG ) (ATOM TRYP 1 CD2 ) 130.354F 125.792F UB 0.000F 0.000F ANGL (ATOM TRYP 1 CD1 ) (ATOM TRYP 1 CG ) (ATOM TRYP 1 CD2 ) 188.191F 112.723F UB 0.000F 0.000F ANGL (ATOM TRYP 1 CG ) (ATOM TRYP 1 CD1 ) (ATOM TRYP 1 NE1 ) 150.857F 105.211F UB 0.000F 0.000F ANGL (ATOM TRYP 1 CG ) (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CE2 ) 176.776F 101.281F UB 0.000F 0.000F ANGL (ATOM TRYP 1 CD1 ) (ATOM TRYP 1 NE1 ) (ATOM TRYP 1 HE1 ) 44.446F 123.469F UB 0.000F 0.000F ANGL (ATOM TRYP 1 CD1 ) (ATOM TRYP 1 NE1 ) (ATOM TRYP 1 CE2 ) 162.115F 110.185F UB 0.000F 0.000F ANGL (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CE2 ) (ATOM TRYP 1 NE1 ) 160.312F 110.449F UB 0.000F 0.000F ANGL (ATOM TRYP 1 CE2 ) (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CE3 ) 154.634F 120.477F UB 0.000F 0.000F ANGL (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CE2 ) (ATOM TRYP 1 CZ2 ) 135.107F 120.692F UB 0.000F 0.000F ANGL (ATOM TRYP 1 HE1 ) (ATOM TRYP 1 NE1 ) (ATOM TRYP 1 CE2 ) 45.429F 123.809F UB 0.000F 0.000F ANGL (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CE3 ) (ATOM TRYP 1 CZ3 ) 159.278F 118.690F UB 0.000F 0.000F ANGL (ATOM TRYP 1 CE2 ) (ATOM TRYP 1 CZ2 ) (ATOM TRYP 1 CH2 ) 171.969F 118.671F UB 0.000F 0.000F ANGL (ATOM TRYP 1 CE3 ) (ATOM TRYP 1 CZ3 ) (ATOM TRYP 1 CH2 ) 172.331F 120.541F UB 0.000F 0.000F ANGL (ATOM TRYP 1 CZ2 ) (ATOM TRYP 1 CH2 ) (ATOM TRYP 1 CZ3 ) 287.218F 120.465F UB 0.000F 0.000F ANGL (ATOM TRYP 1 HT1 ) (ATOM TRYP 1 N ) (ATOM TRYP 1 HT2 ) 53.995F 107.699F UB 0.000F 0.000F ANGL (ATOM TRYP 1 HT2 ) (ATOM TRYP 1 N ) (ATOM TRYP 1 HT3 ) 44.773F 111.776F UB 0.000F 0.000F ANGL (ATOM TRYP 1 HT2 ) (ATOM TRYP 1 N ) (ATOM TRYP 1 CA ) 28.001F 104.299F UB 0.000F 0.000F ANGL (ATOM TRYP 1 HT1 ) (ATOM TRYP 1 N ) (ATOM TRYP 1 HT3 ) 85.026F 113.925F UB 0.000F 0.000F ANGL (ATOM TRYP 1 HT1 ) (ATOM TRYP 1 N ) (ATOM TRYP 1 CA ) 29.951F 105.297F UB 0.000F 0.000F ANGL (ATOM TRYP 1 HT3 ) (ATOM TRYP 1 N ) (ATOM TRYP 1 CA ) 25.320F 112.106F UB 0.000F 0.000F ANGL (ATOM TRYP 1 CA ) (ATOM TRYP 1 C ) (ATOM TRYP 1 OT1 ) 89.189F 118.438F UB 0.000F 0.000F ANGL (ATOM TRYP 1 CA ) (ATOM TRYP 1 C ) (ATOM TRYP 1 OT2 ) 98.003F 116.587F UB 0.000F 0.000F ANGL (ATOM TRYP 1 OT1 ) (ATOM TRYP 1 C ) (ATOM TRYP 1 OT2 ) 94.064F 123.670F UB 0.000F 0.000F DIHE (ATOM TRYP 1 N ) (ATOM TRYP 1 CA ) (ATOM TRYP 1 CB ) (ATOM TRYP 1 CG ) MULT 1 7.51F 0F -61.64F DIHE (ATOM TRYP 1 CA ) (ATOM TRYP 1 CB ) (ATOM TRYP 1 CG ) (ATOM TRYP 1 CD1 ) MULT 1 14.54F 0F -84.43F DIHE (ATOM TRYP 1 CD1 ) (ATOM TRYP 1 CE2 ) (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CZ3 ) MULT 1 45.98F 0F -179.33F DIHE (ATOM TRYP 1 CD1 ) (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CE2 ) (ATOM TRYP 1 CH2 ) MULT 1 45.78F 0F -180.48F DIHE (ATOM TRYP 1 CZ2 ) (ATOM TRYP 1 CE2 ) (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CG ) MULT 1 27.78F 0F -180.43F DIHE (ATOM TRYP 1 CE3 ) (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CE2 ) (ATOM TRYP 1 NE1 ) MULT 1 37.07F 0F -179.32F DIHE (ATOM TRYP 1 HT2 ) (ATOM TRYP 1 N ) (ATOM TRYP 1 CA ) (ATOM TRYP 1 C ) MULT 1 1.71F 0F 51.82F DIHE (ATOM TRYP 1 HT1 ) (ATOM TRYP 1 N ) (ATOM TRYP 1 CA ) (ATOM TRYP 1 C ) MULT 1 1.65F 0F -61.51F DIHE (ATOM TRYP 1 HT3 ) (ATOM TRYP 1 N ) (ATOM TRYP 1 CA ) (ATOM TRYP 1 C ) MULT 1 1.41F 0F -186.76F DIHE (ATOM TRYP 1 N ) (ATOM TRYP 1 CA ) (ATOM TRYP 1 C ) (ATOM TRYP 1 OT2 ) MULT 1 3.10F 0F 114.21F IMPR (ATOM TRYP 1 CA ) (ATOM TRYP 1 N ) (ATOM TRYP 1 C ) (ATOM TRYP 1 CB ) MULT 1 191.28F 0F 34.39F IMPR (ATOM TRYP 1 CG ) (ATOM TRYP 1 CD1 ) (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CB ) MULT 1 47.04F 0F 0.20F IMPR (ATOM TRYP 1 NE1 ) (ATOM TRYP 1 CD1 ) (ATOM TRYP 1 CE2 ) (ATOM TRYP 1 HE1 ) MULT 1 14.63F 0F -1.19F IMPR (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CE2 ) (ATOM TRYP 1 CZ2 ) (ATOM TRYP 1 CH2 ) MULT 1 52.18F 0F -0.27F IMPR (ATOM TRYP 1 CE2 ) (ATOM TRYP 1 CZ2 ) (ATOM TRYP 1 CH2 ) (ATOM TRYP 1 CZ3 ) MULT 1 50.72F 0F -0.15F IMPR (ATOM TRYP 1 CZ2 ) (ATOM TRYP 1 CH2 ) (ATOM TRYP 1 CZ3 ) (ATOM TRYP 1 CE3 ) MULT 1 22.68F 0F 0.31F IMPR (ATOM TRYP 1 CH2 ) (ATOM TRYP 1 CZ3 ) (ATOM TRYP 1 CE3 ) (ATOM TRYP 1 CD2 ) MULT 1 40.11F 0F -0.08F IMPR (ATOM TRYP 1 CZ3 ) (ATOM TRYP 1 CE3 ) (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CE2 ) MULT 1 90.59F 0F -0.28F IMPR (ATOM TRYP 1 CE3 ) (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CE2 ) (ATOM TRYP 1 CZ2 ) MULT 1 34.50F 0F 0.47F IMPR (ATOM TRYP 1 CG ) (ATOM TRYP 1 CD1 ) (ATOM TRYP 1 NE1 ) (ATOM TRYP 1 CE2 ) MULT 1 126.73F 0F -0.13F IMPR (ATOM TRYP 1 CD1 ) (ATOM TRYP 1 NE1 ) (ATOM TRYP 1 CE2 ) (ATOM TRYP 1 CD2 ) MULT 1 91.05F 0F 0.23F IMPR (ATOM TRYP 1 NE1 ) (ATOM TRYP 1 CE2 ) (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CG ) MULT 1 110.26F 0F -0.22F IMPR (ATOM TRYP 1 CE2 ) (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CG ) (ATOM TRYP 1 CD1 ) MULT 1 137.74F 0F 0.15F IMPR (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CG ) (ATOM TRYP 1 CD1 ) (ATOM TRYP 1 NE1 ) MULT 1 148.20F 0F 0.00F IMPR (ATOM TRYP 1 C ) (ATOM TRYP 1 CA ) (ATOM TRYP 1 OT2 ) (ATOM TRYP 1 OT1 ) MULT 1 46.96F 0F 5.17F ! slot eps sigma eps(1:4) sigma(1:4) TYPE-based parameters NONBonded 1 0.1200 3.7418 0.1000 3.3854 NONBonded 2 0.0486 4.2140 0.1000 3.3854 NONBonded 3 0.1142 3.9823 0.1000 3.3854 NONBonded 4 0.1811 3.8576 0.1000 3.3854 NONBonded 5 0.1200 3.7418 0.1000 3.3854 NONBonded 6 0.0498 1.4254 0.0498 1.4254 NONBonded 7 0.0498 1.4254 0.0498 1.4254 NONBonded 8 0.2384 2.8509 0.2384 2.8509 NONBonded 9 0.2384 2.8509 0.2384 2.8509 NONBonded 10 0.2384 2.8509 0.2384 2.8509 NONBonded 11 0.2384 2.8509 0.2384 2.8509 NONBonded 12 0.2384 2.8509 0.2384 2.8509 NONBonded 13 0.2384 2.8509 0.2384 2.8509 NONBonded 14 0.2384 2.8509 0.2384 2.8509 NONBonded 15 0.1591 2.8509 0.1591 2.8509 NONBonded 16 0.6469 2.8509 0.6469 2.8509 NONBonded 17 0.1591 2.8509 0.1591 2.8509 NONBonded 18 0.0430 3.3676 0.0430 3.3676 NONBonded 19 0.0430 3.3676 0.0430 3.3676 NBFIx 6 13 0.050 0.100 0.050 0.100 NBFIx 6 14 0.050 0.100 0.050 0.100 NBFIx 6 15 0.050 0.100 0.050 0.100 NBFIx 6 16 0.050 0.100 0.050 0.100 NBFIx 6 17 0.050 0.100 0.050 0.100 NBFIx 7 13 0.050 0.100 0.050 0.100 NBFIx 7 14 0.050 0.100 0.050 0.100 NBFIx 7 15 0.050 0.100 0.050 0.100 NBFIx 7 16 0.050 0.100 0.050 0.100 NBFIx 7 17 0.050 0.100 0.050 0.100 ATOM-based parameters Atom-selections TRYP 1 CG slot= 1 TRYP 1 CD2 slot= 1 TRYP 1 CE2 slot= 1 TRYP 1 C slot= 1 TRYP 1 CA slot= 2 TRYP 1 CB slot= 3 TRYP 1 CE3 slot= 5 TRYP 1 CD1 slot= 5 TRYP 1 CZ2 slot= 5 TRYP 1 CZ3 slot= 5 TRYP 1 CH2 slot= 5 TRYP 1 HE1 slot= 6 TRYP 1 HT1 slot= 7 TRYP 1 HT2 slot= 7 TRYP 1 HT3 slot= 7 TRYP 1 NE1 slot= 10 TRYP 1 N slot= 12 TRYP 1 OT1 slot= 16 TRYP 1 OT2 slot= 16 X-PLOR> X-PLOR>energy end --------------- cycle= 2 -------------------------------------------------- | Etotal =-35.067 grad(E)=35.462 E(BOND)=7.230 E(ANGL)=11.030 | | E(DIHE)=0.517 E(IMPR)=3.725 E(VDW )=-2.780 E(ELEC)=-54.788 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR>!------------------------------------------------------------ X-PLOR>! now reduce atomic parameters to obtain chemical parameters X-PLOR>!------------------------------------------------------------ X-PLOR> X-PLOR>parameters reduce overwrite=true sele=(all) mode=average end end SELRPN: 19 atoms have been selected out of 19 REDUCE: creating 4 new dihedral parameters REDUCE: creating 12 new improper parameters X-PLOR>parameters ? verbose end BOND C C 611.625 {sd= 0.022} 1.379 BOND C CH1E 278.611 {sd= 0.033} 1.510 BOND C CH2E 379.785 {sd= 0.028} 1.525 BOND C CH3E 405.000 {sd= 0.027} 1.520 BOND C CR1E 395.783 {sd= 0.027} 1.375 BOND C N 471.000 {sd= 0.025} 1.330 BOND C NC2 400.000 {sd= 0.027} 1.330 BOND C NH1 426.039 {sd= 0.026} 1.345 BOND C NH2 471.000 {sd= 0.025} 1.330 BOND C NP 471.000 {sd= 0.025} 1.330 BOND C NR 471.000 {sd= 0.025} 1.330 BOND C O 580.000 {sd= 0.023} 1.230 BOND C OC 563.460 {sd= 0.023} 1.229 BOND C OH1 450.000 {sd= 0.026} 1.380 BOND CH1E CH1E 225.000 {sd= 0.036} 1.530 BOND CH1E CH2E 236.250 {sd= 0.035} 1.538 BOND CH1E CH3E 225.000 {sd= 0.036} 1.520 BOND CH1E N 422.000 {sd= 0.026} 1.450 BOND CH1E NH1 422.000 {sd= 0.026} 1.450 BOND CH1E NH2 422.000 {sd= 0.026} 1.450 BOND CH1E NH3 219.686 {sd= 0.037} 1.446 BOND CH1E OH1 400.000 {sd= 0.027} 1.420 BOND CH2E CH2E 225.000 {sd= 0.036} 1.520 BOND CH2E CH3E 225.000 {sd= 0.036} 1.540 BOND CH2E CR1E 250.000 {sd= 0.034} 1.450 BOND CH2E N 422.000 {sd= 0.026} 1.450 BOND CH2E NH1 422.000 {sd= 0.026} 1.450 BOND CH2E NH2 422.000 {sd= 0.026} 1.450 BOND CH2E NH3 422.000 {sd= 0.026} 1.450 BOND CH2E OH1 400.000 {sd= 0.027} 1.420 BOND CH2E S 450.000 {sd= 0.026} 1.810 BOND CH2E SH1E 450.000 {sd= 0.026} 1.810 BOND CH3E NH1 422.000 {sd= 0.026} 1.490 BOND CH3E S 450.000 {sd= 0.026} 1.770 BOND CR1E CR1E 703.319 {sd= 0.021} 1.383 BOND CR1E NH1 368.290 {sd= 0.028} 1.308 BOND CR1E NR 450.000 {sd= 0.026} 1.305 BOND H NH1 827.008 {sd= 0.019} 0.985 BOND H NH2 405.000 {sd= 0.027} 0.980 BOND H OH1 450.000 {sd= 0.026} 0.960 BOND HC NC2 405.000 {sd= 0.027} 1.000 BOND HC NH1 405.000 {sd= 0.027} 0.980 BOND HC NH3 874.241 {sd= 0.018} 1.037 BOND OC S 400.000 {sd= 0.027} 1.430 BOND S S 500.000 {sd= 0.024} 2.020 ANGLe C C C 176.78 {sd= 2.345} 101.2811 ANGLe C C CH2E 130.35 {sd= 2.731} 125.7921 ANGLe C C CH3E 65.00 {sd= 3.867} 126.5000 ANGLe C C CR1E 159.31 {sd= 2.470} 117.9642 ANGLe C C NH1 160.31 {sd= 2.462} 110.4488 ANGLe C C NP 65.00 {sd= 3.867} 112.5000 ANGLe C C NR 65.00 {sd= 3.867} 112.5000 ANGLe C C OH1 65.00 {sd= 3.867} 119.0000 ANGLe C CH1E CH1E 70.00 {sd= 3.726} 110.0000 ANGLe C CH1E CH2E 130.71 {sd= 2.727} 111.4142 ANGLe C CH1E CH3E 70.00 {sd= 3.726} 106.5000 ANGLe C CH1E N 45.00 {sd= 4.648} 111.6000 ANGLe C CH1E NH1 45.00 {sd= 4.648} 111.6000 ANGLe C CH1E NH2 45.00 {sd= 4.648} 111.6000 ANGLe C CH1E NH3 29.88 {sd= 5.704} 98.6853 ANGLe C CH2E CH1E 75.19 {sd= 3.596} 114.3046 ANGLe C CH2E CH2E 70.00 {sd= 3.726} 113.0000 ANGLe C CH2E NH1 70.00 {sd= 3.726} 111.6000 ANGLe C CH2E NH2 70.00 {sd= 3.726} 111.6000 ANGLe C CH2E NH3 70.00 {sd= 3.726} 111.6000 ANGLe C CR1E C 90.00 {sd= 3.286} 126.5000 ANGLe C CR1E CH2E 90.00 {sd= 3.286} 122.0000 ANGLe C CR1E CR1E 165.62 {sd= 2.423} 118.6802 ANGLe C CR1E NH1 150.86 {sd= 2.538} 105.2112 ANGLe C CR1E NR 90.00 {sd= 3.286} 106.5000 ANGLe C N CH1E 80.00 {sd= 3.486} 120.0000 ANGLe C N CH2E 80.00 {sd= 3.486} 120.0000 ANGLe C NC2 HC 35.00 {sd= 5.270} 120.0000 ANGLe C NH1 C 60.00 {sd= 4.025} 102.5000 ANGLe C NH1 CH1E 77.50 {sd= 3.541} 120.0000 ANGLe C NH1 CH2E 77.50 {sd= 3.541} 120.0000 ANGLe C NH1 CH3E 77.50 {sd= 3.541} 120.0000 ANGLe C NH1 CR1E 162.11 {sd= 2.449} 110.1849 ANGLe C NH1 H 45.43 {sd= 4.626} 123.8092 ANGLe C NH2 H 30.00 {sd= 5.692} 120.0000 ANGLe C NP C 70.00 {sd= 3.726} 102.5000 ANGLe C NR C 70.00 {sd= 3.726} 102.5000 ANGLe C NR CR1E 70.00 {sd= 3.726} 109.5000 ANGLe C OH1 H 50.00 {sd= 4.409} 109.5000 ANGLe CH1E C N 20.00 {sd= 6.971} 117.5000 ANGLe CH1E C NH1 20.00 {sd= 6.971} 117.5000 ANGLe CH1E C O 85.00 {sd= 3.382} 121.5000 ANGLe CH1E C OC 93.60 {sd= 3.223} 117.5125 ANGLe CH1E C OH1 85.00 {sd= 3.382} 120.0000 ANGLe CH1E CH1E CH2E 45.00 {sd= 4.648} 112.5000 ANGLe CH1E CH1E CH3E 45.00 {sd= 4.648} 111.0000 ANGLe CH1E CH1E NH1 50.00 {sd= 4.409} 110.0000 ANGLe CH1E CH1E NH2 50.00 {sd= 4.409} 109.5000 ANGLe CH1E CH1E NH3 50.00 {sd= 4.409} 107.5000 ANGLe CH1E CH1E OH1 50.00 {sd= 4.409} 104.5000 ANGLe CH1E CH2E CH1E 45.00 {sd= 4.648} 117.0000 ANGLe CH1E CH2E CH2E 45.00 {sd= 4.648} 112.5000 ANGLe CH1E CH2E CH3E 45.00 {sd= 4.648} 113.0000 ANGLe CH1E CH2E OH1 45.00 {sd= 4.648} 111.0000 ANGLe CH1E CH2E S 50.00 {sd= 4.409} 112.5000 ANGLe CH1E CH2E SH1E 50.00 {sd= 4.409} 112.5000 ANGLe CH1E N CH2E 60.00 {sd= 4.025} 110.0000 ANGLe CH1E N CH3E 60.00 {sd= 4.025} 110.0000 ANGLe CH1E NH1 CH3E 60.00 {sd= 4.025} 120.0000 ANGLe CH1E NH1 H 35.00 {sd= 5.270} 120.0000 ANGLe CH1E NH2 CH2E 60.00 {sd= 4.025} 120.0000 ANGLe CH1E NH2 H 35.00 {sd= 5.270} 120.0000 ANGLe CH1E NH3 CH2E 35.00 {sd= 5.270} 109.5000 ANGLe CH1E NH3 HC 27.76 {sd= 5.918} 107.2340 ANGLe CH1E OH1 H 35.00 {sd= 5.270} 109.5000 ANGLe CH2E C CR1E 104.39 {sd= 3.051} 120.9458 ANGLe CH2E C N 20.00 {sd= 6.971} 117.5000 ANGLe CH2E C NH1 20.00 {sd= 6.971} 117.5000 ANGLe CH2E C NH2 20.00 {sd= 6.971} 117.5000 ANGLe CH2E C NR 60.00 {sd= 4.025} 116.0000 ANGLe CH2E C O 85.00 {sd= 3.382} 121.6000 ANGLe CH2E C OC 85.00 {sd= 3.382} 118.5000 ANGLe CH2E C OH1 85.00 {sd= 3.382} 120.0000 ANGLe CH2E CH1E CH3E 50.00 {sd= 4.409} 111.5000 ANGLe CH2E CH1E N 65.00 {sd= 3.867} 104.0000 ANGLe CH2E CH1E NH1 65.00 {sd= 3.867} 110.0000 ANGLe CH2E CH1E NH2 65.00 {sd= 3.867} 110.0000 ANGLe CH2E CH1E NH3 108.85 {sd= 2.988} 112.1085 ANGLe CH2E CH2E CH2E 45.00 {sd= 4.648} 110.0000 ANGLe CH2E CH2E CH3E 45.00 {sd= 4.648} 111.0000 ANGLe CH2E CH2E N 65.00 {sd= 3.867} 105.0000 ANGLe CH2E CH2E NH1 65.00 {sd= 3.867} 111.0000 ANGLe CH2E CH2E NH2 65.00 {sd= 3.867} 109.5000 ANGLe CH2E CH2E NH3 65.00 {sd= 3.867} 110.5000 ANGLe CH2E CH2E S 50.00 {sd= 4.409} 112.5000 ANGLe CH2E N CH3E 60.00 {sd= 4.025} 109.5000 ANGLe CH2E NH1 CH3E 60.00 {sd= 4.025} 120.0000 ANGLe CH2E NH1 H 35.00 {sd= 5.270} 120.0000 ANGLe CH2E NH2 H 35.00 {sd= 5.270} 120.0000 ANGLe CH2E NH3 HC 35.00 {sd= 5.270} 109.5000 ANGLe CH2E OH1 H 35.00 {sd= 5.270} 109.5000 ANGLe CH2E S CH3E 50.00 {sd= 4.409} 99.5000 ANGLe CH2E S S 50.00 {sd= 4.409} 104.2000 ANGLe CH3E C N 20.00 {sd= 6.971} 117.5000 ANGLe CH3E C NH1 20.00 {sd= 6.971} 117.5000 ANGLe CH3E C O 85.00 {sd= 3.382} 121.5000 ANGLe CH3E CH1E CH3E 50.00 {sd= 4.409} 111.0000 ANGLe CH3E CH1E NH1 65.00 {sd= 3.867} 108.5000 ANGLe CH3E CH1E NH2 65.00 {sd= 3.867} 109.5000 ANGLe CH3E CH1E NH3 65.00 {sd= 3.867} 109.5000 ANGLe CH3E CH1E OH1 60.00 {sd= 4.025} 110.5000 ANGLe CH3E CH2E OH1 45.00 {sd= 4.648} 111.0000 ANGLe CH3E NH1 H 35.00 {sd= 5.270} 120.0000 ANGLe CR1E C CR1E 65.00 {sd= 3.867} 120.5000 ANGLe CR1E C NH1 65.00 {sd= 3.867} 110.5000 ANGLe CR1E C NP 65.00 {sd= 3.867} 122.5000 ANGLe CR1E C NR 65.00 {sd= 3.867} 122.5000 ANGLe CR1E C OH1 65.00 {sd= 3.867} 119.0000 ANGLe CR1E CR1E CR1E 229.77 {sd= 2.057} 120.5030 ANGLe CR1E NH1 CR1E 65.00 {sd= 3.867} 110.0000 ANGLe CR1E NH1 H 44.45 {sd= 4.677} 123.4692 ANGLe CR1E NR CR1E 65.00 {sd= 3.867} 110.0000 ANGLe H NH2 H 40.00 {sd= 4.930} 125.0000 ANGLe HC NC2 HC 40.00 {sd= 4.930} 120.0000 ANGLe HC NH3 HC 61.26 {sd= 3.983} 111.1334 ANGLe N C O 85.00 {sd= 3.382} 121.0000 ANGLe NC2 C NC2 70.00 {sd= 3.726} 120.0000 ANGLe NC2 C NH1 70.00 {sd= 3.726} 120.0000 ANGLe NH1 C NR 70.00 {sd= 3.726} 120.0000 ANGLe NH1 C O 65.00 {sd= 3.867} 121.0000 ANGLe NH1 CR1E NH1 70.00 {sd= 3.726} 109.0000 ANGLe NH1 CR1E NR 70.00 {sd= 3.726} 109.0000 ANGLe NH2 C O 65.00 {sd= 3.867} 121.0000 ANGLe O C OH1 85.00 {sd= 3.382} 120.0000 ANGLe OC C OC 94.06 {sd= 3.215} 123.6704 ANGLe OC S OC 85.00 {sd= 3.382} 109.5000 DIHEdral C C C CR1E 27.78 {sd= 5.915} 0 179.5720 DIHEdral C CH1E NH3 HC 1.59 {sd= 24.722} 0 54.5171 DIHEdral CH1E C N CH1E 10.00 {sd= 9.859} 2 180.0000 DIHEdral CH2E C N CH1E 10.00 {sd= 9.859} 2 180.0000 DIHEdral CR1E C C CR1E 45.88 {sd= 4.603} 0 -179.9010 DIHEdral CR1E C C NH1 37.07 {sd= 5.121} 0 -179.3230 DIHEdral CR1E C C NH1E 2.50 {sd= 19.718} 2 180.0000 DIHEdral CR1E C CH2E CH1E 14.54 {sd= 8.176} 0 -84.4267 DIHEdral NH3 CH1E CH2E C 7.51 {sd= 11.380} 0 -61.6376 DIHEdral OC C CH1E NH3 3.10 {sd= 17.719} 0 114.2128 DIHEdral X C CH1E X 0.00 {sd=999999.000} 3 0.0000 DIHEdral X C CH2E X 0.00 {sd=999999.000} 3 0.0000 DIHEdral X C CR1E X 10.00 {sd= 9.859} 2 180.0000 DIHEdral X C N X 8.20 {sd= 10.888} 2 180.0000 DIHEdral X C NC2 X 8.20 {sd= 10.888} 2 180.0000 DIHEdral X C NH1 X 8.20 {sd= 10.888} 2 180.0000 DIHEdral X C NH2 X 8.20 {sd= 10.888} 2 180.0000 DIHEdral X C OH1 X 1.80 {sd= 23.238} 2 180.0000 DIHEdral X CH1E CH1E X 1.60 {sd= 24.648} 3 0.0000 DIHEdral X CH1E CH2E X 1.60 {sd= 24.648} 3 0.0000 DIHEdral X CH1E N X 0.30 {sd= 56.921} 3 0.0000 DIHEdral X CH1E NH1 X 0.30 {sd= 56.921} 3 0.0000 DIHEdral X CH1E NH2 X 1.80 {sd= 23.238} 3 0.0000 DIHEdral X CH1E NH3 X 0.60 {sd= 40.249} 3 0.0000 DIHEdral X CH1E OH1 X 0.50 {sd= 44.091} 3 0.0000 DIHEdral X CH2E CH2E X 1.60 {sd= 24.648} 3 0.0000 DIHEdral X CH2E N X 0.30 {sd= 56.921} 3 0.0000 DIHEdral X CH2E NH1 X 0.30 {sd= 56.921} 3 0.0000 DIHEdral X CH2E NH2 X 0.60 {sd= 40.249} 3 0.0000 DIHEdral X CH2E NH3 X 0.60 {sd= 40.249} 3 0.0000 DIHEdral X CH2E OH1 X 0.50 {sd= 44.091} 3 0.0000 DIHEdral X CH2E S X 1.20 {sd= 28.461} 2 0.0000 DIHEdral X S S X 4.00 {sd= 15.589} 2 0.0000 IMPRoper C C C CR1E 137.74 {sd= 2.657} 0 0.1457 IMPRoper C C C NH1 110.26 {sd= 2.969} 0 -0.2204 IMPRoper C C CR1E CH2E 90.00 {sd= 3.286} 0 0.0000 IMPRoper C C CR1E CR1E 71.39 {sd= 3.690} 0 -0.2786 IMPRoper C C CR1E NH1 148.20 {sd= 2.561} 0 -0.0036 IMPRoper C C NH1 CR1E 91.05 {sd= 3.267} 0 0.2328 IMPRoper C CH1E OC OC 46.96 {sd= 4.550} 0 5.1687 IMPRoper C CH2E CH1E N 45.00 {sd= 4.648} 0 0.0000 IMPRoper C CR1E C CH2E 47.04 {sd= 4.546} 0 0.1981 IMPRoper C CR1E CR1E CH2E 90.00 {sd= 3.286} 0 0.0000 IMPRoper C CR1E CR1E CR1E 45.42 {sd= 4.626} 0 -0.1143 IMPRoper C CR1E CR1E OH1 150.00 {sd= 2.546} 0 0.0000 IMPRoper C CR1E NH1 C 126.73 {sd= 2.769} 0 -0.1316 IMPRoper C CR1E NH1 CH2E 90.00 {sd= 3.286} 0 0.0000 IMPRoper C H H NH2 45.00 {sd= 4.648} 0 0.0000 IMPRoper C NH1 CR1E CH2E 90.00 {sd= 3.286} 0 0.0000 IMPRoper C OC OC CH1E 100.00 {sd= 3.118} 0 0.0000 IMPRoper C OC OC CH2E 100.00 {sd= 3.118} 0 0.0000 IMPRoper C X X C 25.00 {sd= 6.235} 0 0.0000 IMPRoper C X X CH2E 90.00 {sd= 3.286} 0 0.0000 IMPRoper C X X CH3E 90.00 {sd= 3.286} 0 0.0000 IMPRoper C X X CR1E 25.00 {sd= 6.235} 0 0.0000 IMPRoper C X X H 75.00 {sd= 3.600} 0 0.0000 IMPRoper C X X NH1 100.00 {sd= 3.118} 0 0.0000 IMPRoper C X X NR 25.00 {sd= 6.235} 0 0.0000 IMPRoper C X X O 100.00 {sd= 3.118} 0 0.0000 IMPRoper C X X OC 100.00 {sd= 3.118} 0 0.0000 IMPRoper C X X OH1 150.00 {sd= 2.546} 0 0.0000 IMPRoper CH1E NH3 C CH2E 191.28 {sd= 2.254} 0 34.3855 IMPRoper CH1E X X CH1E 55.00 {sd= 4.204} 0 35.2644 IMPRoper CH1E X X CH2E 55.00 {sd= 4.204} 0 35.2644 IMPRoper CH1E X X CH3E 55.00 {sd= 4.204} 0 35.2644 IMPRoper CH1E X X NH1 45.00 {sd= 4.648} 0 0.0000 IMPRoper CH2E X X N 45.00 {sd= 4.648} 0 0.0000 IMPRoper CH2E X X NH1 45.00 {sd= 4.648} 0 0.0000 IMPRoper CH3E X X NH1 45.00 {sd= 4.648} 0 0.0000 IMPRoper CR1E C C CR1E 34.50 {sd= 5.308} 0 0.4694 IMPRoper CR1E CR1E CR1E CR1E 22.68 {sd= 6.546} 0 0.3061 IMPRoper CR1E X X CR1E 25.00 {sd= 6.235} 0 0.0000 IMPRoper CR1E X X NH1 25.00 {sd= 6.235} 0 0.0000 IMPRoper CR1E X X NR 25.00 {sd= 6.235} 0 0.0000 IMPRoper H C CR1E NH1 14.63 {sd= 8.151} 0 -1.1885 IMPRoper H X X NH1 45.00 {sd= 4.648} 0 0.0000 IMPRoper H X X NH2 45.00 {sd= 4.648} 0 0.0000 IMPRoper H X X O 45.00 {sd= 4.648} 0 0.0000 IMPRoper HC X X NC2 45.00 {sd= 4.648} 0 0.0000 IMPRoper NH1 X X NH1 25.00 {sd= 6.235} 0 0.0000 IMPRoper NH1 X X NR 25.00 {sd= 6.235} 0 0.0000 ! eps sigma eps(1:4) sigma(1:4) NONBonded C 0.1200 3.7418 0.1000 3.3854 NONBonded CH1E 0.0486 4.2140 0.1000 3.3854 NONBonded CH2E 0.1142 3.9823 0.1000 3.3854 NONBonded CH3E 0.1811 3.8576 0.1000 3.3854 NONBonded CR1E 0.1200 3.7418 0.1000 3.3854 NONBonded H 0.0498 1.4254 0.0498 1.4254 NONBonded HC 0.0498 1.4254 0.0498 1.4254 NONBonded N 0.2384 2.8509 0.2384 2.8509 NONBonded NC2 0.2384 2.8509 0.2384 2.8509 NONBonded NH1 0.2384 2.8509 0.2384 2.8509 NONBonded NH2 0.2384 2.8509 0.2384 2.8509 NONBonded NH3 0.2384 2.8509 0.2384 2.8509 NONBonded NP 0.2384 2.8509 0.2384 2.8509 NONBonded NR 0.2384 2.8509 0.2384 2.8509 NONBonded O 0.1591 2.8509 0.1591 2.8509 NONBonded OC 0.6469 2.8509 0.6469 2.8509 NONBonded OH1 0.1591 2.8509 0.1591 2.8509 NONBonded S 0.0430 3.3676 0.0430 3.3676 NONBonded SH1E 0.0430 3.3676 0.0430 3.3676 NBFIx H NP 0.050 0.100 0.050 0.100 NBFIx H NR 0.050 0.100 0.050 0.100 NBFIx H O 0.050 0.100 0.050 0.100 NBFIx H OC 0.050 0.100 0.050 0.100 NBFIx H OH1 0.050 0.100 0.050 0.100 NBFIx HC NP 0.050 0.100 0.050 0.100 NBFIx HC NR 0.050 0.100 0.050 0.100 NBFIx HC O 0.050 0.100 0.050 0.100 NBFIx HC OC 0.050 0.100 0.050 0.100 NBFIx HC OH1 0.050 0.100 0.050 0.100 ! hbond Emin Rmin HBONd N* N* -3.0000 3.0000 HBONd N* O* -3.5000 2.9000 HBONd O* N* -4.0000 2.8500 HBONd O* O* -4.2500 2.7500 Listing of all atom-based (F) and type-based (T) parameters. BOND (ATOM TRYP 1 N ) (ATOM TRYP 1 CA ) 219.686F 1.446F BOND (ATOM TRYP 1 CA ) (ATOM TRYP 1 C ) 278.611F 1.510F BOND (ATOM TRYP 1 CA ) (ATOM TRYP 1 CB ) 236.250F 1.538F BOND (ATOM TRYP 1 CB ) (ATOM TRYP 1 CG ) 379.785F 1.525F BOND (ATOM TRYP 1 CG ) (ATOM TRYP 1 CD1 ) 330.914F 1.367F BOND (ATOM TRYP 1 CG ) (ATOM TRYP 1 CD2 ) 716.350F 1.374F BOND (ATOM TRYP 1 CD1 ) (ATOM TRYP 1 NE1 ) 368.290F 1.308F BOND (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CE2 ) 506.901F 1.384F BOND (ATOM TRYP 1 NE1 ) (ATOM TRYP 1 HE1 ) 827.008F 0.985F BOND (ATOM TRYP 1 NE1 ) (ATOM TRYP 1 CE2 ) 426.039F 1.345F BOND (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CE3 ) 520.863F 1.381F BOND (ATOM TRYP 1 CE2 ) (ATOM TRYP 1 CZ2 ) 335.573F 1.378F BOND (ATOM TRYP 1 CE3 ) (ATOM TRYP 1 CZ3 ) 778.952F 1.381F BOND (ATOM TRYP 1 CZ2 ) (ATOM TRYP 1 CH2 ) 521.575F 1.383F BOND (ATOM TRYP 1 CZ3 ) (ATOM TRYP 1 CH2 ) 809.429F 1.384F BOND (ATOM TRYP 1 HT1 ) (ATOM TRYP 1 N ) 633.878F 1.040F BOND (ATOM TRYP 1 HT2 ) (ATOM TRYP 1 N ) 1214.231F 1.043F BOND (ATOM TRYP 1 HT3 ) (ATOM TRYP 1 N ) 774.614F 1.029F BOND (ATOM TRYP 1 C ) (ATOM TRYP 1 OT1 ) 564.350F 1.236F BOND (ATOM TRYP 1 C ) (ATOM TRYP 1 OT2 ) 562.570F 1.222F ANGL (ATOM TRYP 1 N ) (ATOM TRYP 1 CA ) (ATOM TRYP 1 C ) 29.878F 98.685F UB 0.000F 0.000F ANGL (ATOM TRYP 1 N ) (ATOM TRYP 1 CA ) (ATOM TRYP 1 CB ) 108.846F 112.108F UB 0.000F 0.000F ANGL (ATOM TRYP 1 C ) (ATOM TRYP 1 CA ) (ATOM TRYP 1 CB ) 130.711F 111.414F UB 0.000F 0.000F ANGL (ATOM TRYP 1 CA ) (ATOM TRYP 1 CB ) (ATOM TRYP 1 CG ) 75.186F 114.305F UB 0.000F 0.000F ANGL (ATOM TRYP 1 CB ) (ATOM TRYP 1 CG ) (ATOM TRYP 1 CD1 ) 104.392F 120.946F UB 0.000F 0.000F ANGL (ATOM TRYP 1 CB ) (ATOM TRYP 1 CG ) (ATOM TRYP 1 CD2 ) 130.354F 125.792F UB 0.000F 0.000F ANGL (ATOM TRYP 1 CD1 ) (ATOM TRYP 1 CG ) (ATOM TRYP 1 CD2 ) 188.191F 112.723F UB 0.000F 0.000F ANGL (ATOM TRYP 1 CG ) (ATOM TRYP 1 CD1 ) (ATOM TRYP 1 NE1 ) 150.857F 105.211F UB 0.000F 0.000F ANGL (ATOM TRYP 1 CG ) (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CE2 ) 176.776F 101.281F UB 0.000F 0.000F ANGL (ATOM TRYP 1 CD1 ) (ATOM TRYP 1 NE1 ) (ATOM TRYP 1 HE1 ) 44.446F 123.469F UB 0.000F 0.000F ANGL (ATOM TRYP 1 CD1 ) (ATOM TRYP 1 NE1 ) (ATOM TRYP 1 CE2 ) 162.115F 110.185F UB 0.000F 0.000F ANGL (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CE2 ) (ATOM TRYP 1 NE1 ) 160.312F 110.449F UB 0.000F 0.000F ANGL (ATOM TRYP 1 CE2 ) (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CE3 ) 154.634F 120.477F UB 0.000F 0.000F ANGL (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CE2 ) (ATOM TRYP 1 CZ2 ) 135.107F 120.692F UB 0.000F 0.000F ANGL (ATOM TRYP 1 HE1 ) (ATOM TRYP 1 NE1 ) (ATOM TRYP 1 CE2 ) 45.429F 123.809F UB 0.000F 0.000F ANGL (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CE3 ) (ATOM TRYP 1 CZ3 ) 159.278F 118.690F UB 0.000F 0.000F ANGL (ATOM TRYP 1 CE2 ) (ATOM TRYP 1 CZ2 ) (ATOM TRYP 1 CH2 ) 171.969F 118.671F UB 0.000F 0.000F ANGL (ATOM TRYP 1 CE3 ) (ATOM TRYP 1 CZ3 ) (ATOM TRYP 1 CH2 ) 172.331F 120.541F UB 0.000F 0.000F ANGL (ATOM TRYP 1 CZ2 ) (ATOM TRYP 1 CH2 ) (ATOM TRYP 1 CZ3 ) 287.218F 120.465F UB 0.000F 0.000F ANGL (ATOM TRYP 1 HT1 ) (ATOM TRYP 1 N ) (ATOM TRYP 1 HT2 ) 53.995F 107.699F UB 0.000F 0.000F ANGL (ATOM TRYP 1 HT2 ) (ATOM TRYP 1 N ) (ATOM TRYP 1 HT3 ) 44.773F 111.776F UB 0.000F 0.000F ANGL (ATOM TRYP 1 HT2 ) (ATOM TRYP 1 N ) (ATOM TRYP 1 CA ) 28.001F 104.299F UB 0.000F 0.000F ANGL (ATOM TRYP 1 HT1 ) (ATOM TRYP 1 N ) (ATOM TRYP 1 HT3 ) 85.026F 113.925F UB 0.000F 0.000F ANGL (ATOM TRYP 1 HT1 ) (ATOM TRYP 1 N ) (ATOM TRYP 1 CA ) 29.951F 105.297F UB 0.000F 0.000F ANGL (ATOM TRYP 1 HT3 ) (ATOM TRYP 1 N ) (ATOM TRYP 1 CA ) 25.320F 112.106F UB 0.000F 0.000F ANGL (ATOM TRYP 1 CA ) (ATOM TRYP 1 C ) (ATOM TRYP 1 OT1 ) 89.189F 118.438F UB 0.000F 0.000F ANGL (ATOM TRYP 1 CA ) (ATOM TRYP 1 C ) (ATOM TRYP 1 OT2 ) 98.003F 116.587F UB 0.000F 0.000F ANGL (ATOM TRYP 1 OT1 ) (ATOM TRYP 1 C ) (ATOM TRYP 1 OT2 ) 94.064F 123.670F UB 0.000F 0.000F DIHE (ATOM TRYP 1 N ) (ATOM TRYP 1 CA ) (ATOM TRYP 1 CB ) (ATOM TRYP 1 CG ) MULT 1 7.51F 0F -61.64F DIHE (ATOM TRYP 1 CA ) (ATOM TRYP 1 CB ) (ATOM TRYP 1 CG ) (ATOM TRYP 1 CD1 ) MULT 1 14.54F 0F -84.43F DIHE (ATOM TRYP 1 CD1 ) (ATOM TRYP 1 CE2 ) (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CZ3 ) MULT 1 45.98F 0F -179.33F DIHE (ATOM TRYP 1 CD1 ) (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CE2 ) (ATOM TRYP 1 CH2 ) MULT 1 45.78F 0F -180.48F DIHE (ATOM TRYP 1 CZ2 ) (ATOM TRYP 1 CE2 ) (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CG ) MULT 1 27.78F 0F -180.43F DIHE (ATOM TRYP 1 CE3 ) (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CE2 ) (ATOM TRYP 1 NE1 ) MULT 1 37.07F 0F -179.32F DIHE (ATOM TRYP 1 HT2 ) (ATOM TRYP 1 N ) (ATOM TRYP 1 CA ) (ATOM TRYP 1 C ) MULT 1 1.71F 0F 51.82F DIHE (ATOM TRYP 1 HT1 ) (ATOM TRYP 1 N ) (ATOM TRYP 1 CA ) (ATOM TRYP 1 C ) MULT 1 1.65F 0F -61.51F DIHE (ATOM TRYP 1 HT3 ) (ATOM TRYP 1 N ) (ATOM TRYP 1 CA ) (ATOM TRYP 1 C ) MULT 1 1.41F 0F -186.76F DIHE (ATOM TRYP 1 N ) (ATOM TRYP 1 CA ) (ATOM TRYP 1 C ) (ATOM TRYP 1 OT2 ) MULT 1 3.10F 0F 114.21F IMPR (ATOM TRYP 1 CA ) (ATOM TRYP 1 N ) (ATOM TRYP 1 C ) (ATOM TRYP 1 CB ) MULT 1 191.28F 0F 34.39F IMPR (ATOM TRYP 1 CG ) (ATOM TRYP 1 CD1 ) (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CB ) MULT 1 47.04F 0F 0.20F IMPR (ATOM TRYP 1 NE1 ) (ATOM TRYP 1 CD1 ) (ATOM TRYP 1 CE2 ) (ATOM TRYP 1 HE1 ) MULT 1 14.63F 0F -1.19F IMPR (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CE2 ) (ATOM TRYP 1 CZ2 ) (ATOM TRYP 1 CH2 ) MULT 1 52.18F 0F -0.27F IMPR (ATOM TRYP 1 CE2 ) (ATOM TRYP 1 CZ2 ) (ATOM TRYP 1 CH2 ) (ATOM TRYP 1 CZ3 ) MULT 1 50.72F 0F -0.15F IMPR (ATOM TRYP 1 CZ2 ) (ATOM TRYP 1 CH2 ) (ATOM TRYP 1 CZ3 ) (ATOM TRYP 1 CE3 ) MULT 1 22.68F 0F 0.31F IMPR (ATOM TRYP 1 CH2 ) (ATOM TRYP 1 CZ3 ) (ATOM TRYP 1 CE3 ) (ATOM TRYP 1 CD2 ) MULT 1 40.11F 0F -0.08F IMPR (ATOM TRYP 1 CZ3 ) (ATOM TRYP 1 CE3 ) (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CE2 ) MULT 1 90.59F 0F -0.28F IMPR (ATOM TRYP 1 CE3 ) (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CE2 ) (ATOM TRYP 1 CZ2 ) MULT 1 34.50F 0F 0.47F IMPR (ATOM TRYP 1 CG ) (ATOM TRYP 1 CD1 ) (ATOM TRYP 1 NE1 ) (ATOM TRYP 1 CE2 ) MULT 1 126.73F 0F -0.13F IMPR (ATOM TRYP 1 CD1 ) (ATOM TRYP 1 NE1 ) (ATOM TRYP 1 CE2 ) (ATOM TRYP 1 CD2 ) MULT 1 91.05F 0F 0.23F IMPR (ATOM TRYP 1 NE1 ) (ATOM TRYP 1 CE2 ) (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CG ) MULT 1 110.26F 0F -0.22F IMPR (ATOM TRYP 1 CE2 ) (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CG ) (ATOM TRYP 1 CD1 ) MULT 1 137.74F 0F 0.15F IMPR (ATOM TRYP 1 CD2 ) (ATOM TRYP 1 CG ) (ATOM TRYP 1 CD1 ) (ATOM TRYP 1 NE1 ) MULT 1 148.20F 0F 0.00F IMPR (ATOM TRYP 1 C ) (ATOM TRYP 1 CA ) (ATOM TRYP 1 OT2 ) (ATOM TRYP 1 OT1 ) MULT 1 46.96F 0F 5.17F ! slot eps sigma eps(1:4) sigma(1:4) TYPE-based parameters NONBonded 1 0.1200 3.7418 0.1000 3.3854 NONBonded 2 0.0486 4.2140 0.1000 3.3854 NONBonded 3 0.1142 3.9823 0.1000 3.3854 NONBonded 4 0.1811 3.8576 0.1000 3.3854 NONBonded 5 0.1200 3.7418 0.1000 3.3854 NONBonded 6 0.0498 1.4254 0.0498 1.4254 NONBonded 7 0.0498 1.4254 0.0498 1.4254 NONBonded 8 0.2384 2.8509 0.2384 2.8509 NONBonded 9 0.2384 2.8509 0.2384 2.8509 NONBonded 10 0.2384 2.8509 0.2384 2.8509 NONBonded 11 0.2384 2.8509 0.2384 2.8509 NONBonded 12 0.2384 2.8509 0.2384 2.8509 NONBonded 13 0.2384 2.8509 0.2384 2.8509 NONBonded 14 0.2384 2.8509 0.2384 2.8509 NONBonded 15 0.1591 2.8509 0.1591 2.8509 NONBonded 16 0.6469 2.8509 0.6469 2.8509 NONBonded 17 0.1591 2.8509 0.1591 2.8509 NONBonded 18 0.0430 3.3676 0.0430 3.3676 NONBonded 19 0.0430 3.3676 0.0430 3.3676 NBFIx 6 13 0.050 0.100 0.050 0.100 NBFIx 6 14 0.050 0.100 0.050 0.100 NBFIx 6 15 0.050 0.100 0.050 0.100 NBFIx 6 16 0.050 0.100 0.050 0.100 NBFIx 6 17 0.050 0.100 0.050 0.100 NBFIx 7 13 0.050 0.100 0.050 0.100 NBFIx 7 14 0.050 0.100 0.050 0.100 NBFIx 7 15 0.050 0.100 0.050 0.100 NBFIx 7 16 0.050 0.100 0.050 0.100 NBFIx 7 17 0.050 0.100 0.050 0.100 ATOM-based parameters Atom-selections TRYP 1 CG slot= 1 TRYP 1 CD2 slot= 1 TRYP 1 CE2 slot= 1 TRYP 1 C slot= 1 TRYP 1 CA slot= 2 TRYP 1 CB slot= 3 TRYP 1 CE3 slot= 5 TRYP 1 CD1 slot= 5 TRYP 1 CZ2 slot= 5 TRYP 1 CZ3 slot= 5 TRYP 1 CH2 slot= 5 TRYP 1 HE1 slot= 6 TRYP 1 HT1 slot= 7 TRYP 1 HT2 slot= 7 TRYP 1 HT3 slot= 7 TRYP 1 NE1 slot= 10 TRYP 1 N slot= 12 TRYP 1 OT1 slot= 16 TRYP 1 OT2 slot= 16 X-PLOR> X-PLOR>energy end --------------- cycle= 3 -------------------------------------------------- | Etotal =-35.067 grad(E)=35.462 E(BOND)=7.230 E(ANGL)=11.030 | | E(DIHE)=0.517 E(IMPR)=3.725 E(VDW )=-2.780 E(ELEC)=-54.788 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR> X-PLOR>stop HEAP: maximum use= 631551 current use= 605745 X-PLOR: total CPU time= 0.1600 s X-PLOR: entry time at 15:23:18 11-Jun-07 X-PLOR: exit time at 15:23:18 11-Jun-07