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 15:22:18 X-PLOR>remarks DYNTEST2.INP X-PLOR>remarks TESTS A NUMBER OF DYNAMICS CALCULATIONS X-PLOR> X-PLOR>rtf @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> X-PLOR> X-PLOR>segment SEGMENT> name=tryp SEGMENT> setup=true 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>coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR>parameter PARRDR> hbonds HBDSET> acceptor=true don=4.7 doff=5.2 dcut=6.2 aon=50.0 HBDSET> aoff=70.0 acut=90.0 HBDSET> end PARRDR> nbonds NBDSET> atom cdie shift eps=1.0 NBDSET> cutnb=100. ctonnb=98.0 ctofnb=99.0 NBDSET> nbxmod=5 vswitch NBDSET> end PARRDR>end X-PLOR> X-PLOR>set seed=311 end X-PLOR> X-PLOR>dynamics verlet DYNAmics> {* note: the hbond and nbond options are taken from above *} DYNAmics> NSTEP=20 TIMESTEP=0.001 DYNAmics> iasvel=maxwell FIRSTT=1250.0 NPRINT=1 DYNAmics> IPRFRQ=10 IHTFRQ=0 IEQFRQ=0 DYNAmics> ? DCNTRL: Langevin-Verlet-integrator NSTEp= 20 TIMEstep= 0.0010000 ps DCNTRL-statistics: IPRFrq= 10 DCNTRL-save-options: NSAVC= 0 NSAVV= 0 ISVFrq= 0 NPRInt= 1 DCNTRL-V-assignment: FIRStt= 1250.000 IASVel=MAXW DCNTRL-V-scaling: ISCFrq= 0 HEAT= 1.0000 ISCVel= 0 DCNTRL-CM-options: NTRFrq= 9999999 DCNTRL-heating: IHTFrq= 0 FINAlt= 298.00 IASOrs= 0 TEMInc= 5.00 DCNTRL-equilibration: IEQFrq= 0 ICHEcw= 0 TWINdh= 5.000 TWINdl= -5.000 DCNTRL-langevin: ILBFrq= 0 TBATh= 298.000 RBUF= 0.000 ORIGin=( 0.000000 0.000000 0.000000 ) Verlet algorithm is used. DYNAmics>end DYNAMC: number of degrees of freedom= 57 ASSVEL: velocities assigned at 1250.0000 K, SEED= 311.000000 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 3.15083 0.85925 -1.15799 velocity [A/ps] : 2.18847 1.92191 7.09379 ang. mom. [amu A/ps] : 71.96592 -1186.91482 -1303.56586 kin. ener. [Kcal/mol] : 14.35191 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 HBONDS: allocating space for 8 h-bond interactions. HBONDS: 2 distance exclusions and 5 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8.395 E(kin)=70.147 temperature=1238.582 | | Etotal =-61.752 grad(E)=13.425 E(BOND)=2.002 E(ANGL)=5.003 | | E(DIHE)=3.599 E(IMPR)=6.918 E(VDW )=-2.173 E(ELEC)=-77.101 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- step= 1 at 0.00100 ps -------------------------------- | E(kin)+E(total)=8.544 E(kin)=66.749 temperature=1178.592 | | Etotal =-58.205 grad(E)=21.015 E(BOND)=5.133 E(ANGL)=5.970 | | E(DIHE)=3.579 E(IMPR)=7.193 E(VDW )=-2.247 E(ELEC)=-77.833 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- step= 2 at 0.00200 ps -------------------------------- | E(kin)+E(total)=8.827 E(kin)=57.855 temperature=1021.547 | | Etotal =-49.028 grad(E)=32.364 E(BOND)=10.815 E(ANGL)=8.914 | | E(DIHE)=3.553 E(IMPR)=8.412 E(VDW )=-2.242 E(ELEC)=-78.481 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- step= 3 at 0.00300 ps -------------------------------- | E(kin)+E(total)=9.017 E(kin)=47.451 temperature=837.847 | | Etotal =-38.434 grad(E)=41.195 E(BOND)=16.014 E(ANGL)=12.777 | | E(DIHE)=3.536 E(IMPR)=10.303 E(VDW )=-2.144 E(ELEC)=-78.920 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- step= 4 at 0.00400 ps -------------------------------- | E(kin)+E(total)=9.069 E(kin)=38.493 temperature=679.663 | | Etotal =-29.424 grad(E)=46.582 E(BOND)=19.535 E(ANGL)=16.111 | | E(DIHE)=3.542 E(IMPR)=12.439 E(VDW )=-1.948 E(ELEC)=-79.102 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- step= 5 at 0.00500 ps -------------------------------- | E(kin)+E(total)=9.099 E(kin)=32.099 temperature=566.779 | | Etotal =-23.000 grad(E)=48.974 E(BOND)=21.822 E(ANGL)=17.983 | | E(DIHE)=3.575 E(IMPR)=14.335 E(VDW )=-1.658 E(ELEC)=-79.057 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- step= 6 at 0.00600 ps -------------------------------- | E(kin)+E(total)=9.171 E(kin)=28.927 temperature=510.770 | | Etotal =-19.757 grad(E)=48.893 E(BOND)=22.916 E(ANGL)=18.315 | | E(DIHE)=3.631 E(IMPR)=15.564 E(VDW )=-1.307 E(ELEC)=-78.876 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- step= 7 at 0.00700 ps -------------------------------- | E(kin)+E(total)=9.191 E(kin)=29.957 temperature=528.949 | | Etotal =-20.766 grad(E)=46.402 E(BOND)=21.733 E(ANGL)=17.602 | | E(DIHE)=3.702 E(IMPR)=15.841 E(VDW )=-0.977 E(ELEC)=-78.666 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- step= 8 at 0.00800 ps -------------------------------- | E(kin)+E(total)=9.049 E(kin)=35.307 temperature=623.405 | | Etotal =-26.257 grad(E)=41.531 E(BOND)=17.676 E(ANGL)=16.498 | | E(DIHE)=3.779 E(IMPR)=15.079 E(VDW )=-0.782 E(ELEC)=-78.506 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- step= 9 at 0.00900 ps -------------------------------- | E(kin)+E(total)=8.801 E(kin)=42.837 temperature=756.372 | | Etotal =-34.036 grad(E)=35.356 E(BOND)=12.324 E(ANGL)=15.596 | | E(DIHE)=3.856 E(IMPR)=13.393 E(VDW )=-0.786 E(ELEC)=-78.418 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- step= 10 at 0.01000 ps -------------------------------- | E(kin)+E(total)=8.646 E(kin)=48.993 temperature=865.062 | | Etotal =-40.346 grad(E)=30.710 E(BOND)=8.587 E(ANGL)=15.377 | | E(DIHE)=3.925 E(IMPR)=11.067 E(VDW )=-0.940 E(ELEC)=-78.362 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 10 steps ----------------------------- | E(kin)+E(total)=8.942 E(kin)=42.867 temperature=756.899 | | Etotal =-33.925 grad(E)=39.302 E(BOND)=15.656 E(ANGL)=14.514 | | E(DIHE)=3.668 E(IMPR)=12.363 E(VDW )=-1.503 E(ELEC)=-78.622 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10 steps ----------------------- | E(kin)+E(total)=0.212 E(kin)=11.861 temperature=209.425 | | Etotal =12.048 grad(E)=8.772 E(BOND)=5.849 E(ANGL)=3.896 | | E(DIHE)=0.134 E(IMPR)=2.880 E(VDW )=0.583 E(ELEC)=0.366 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- step= 11 at 0.01100 ps -------------------------------- | E(kin)+E(total)=8.694 E(kin)=51.474 temperature=908.880 | | Etotal =-42.781 grad(E)=30.478 E(BOND)=7.936 E(ANGL)=16.191 | | E(DIHE)=3.979 E(IMPR)=8.498 E(VDW )=-1.125 E(ELEC)=-78.260 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- HBONDS: allocating space for 4 h-bond interactions. HBONDS: 2 distance exclusions and 5 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present --------------- step= 12 at 0.01200 ps -------------------------------- | E(kin)+E(total)=8.837 E(kin)=50.740 temperature=895.910 | | Etotal =-41.903 grad(E)=33.795 E(BOND)=9.112 E(ANGL)=18.132 | | E(DIHE)=4.014 E(IMPR)=6.122 E(VDW )=-1.249 E(ELEC)=-78.033 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- step= 13 at 0.01300 ps -------------------------------- | E(kin)+E(total)=8.909 E(kin)=48.687 temperature=859.659 | | Etotal =-39.778 grad(E)=37.656 E(BOND)=9.963 E(ANGL)=20.823 | | E(DIHE)=4.035 E(IMPR)=4.331 E(VDW )=-1.287 E(ELEC)=-77.643 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- step= 14 at 0.01400 ps -------------------------------- | E(kin)+E(total)=8.895 E(kin)=46.471 temperature=820.539 | | Etotal =-37.576 grad(E)=40.724 E(BOND)=9.937 E(ANGL)=23.423 | | E(DIHE)=4.057 E(IMPR)=3.403 E(VDW )=-1.279 E(ELEC)=-77.117 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- step= 15 at 0.01500 ps -------------------------------- | E(kin)+E(total)=8.914 E(kin)=44.235 temperature=781.060 | | Etotal =-35.321 grad(E)=43.059 E(BOND)=9.974 E(ANGL)=25.021 | | E(DIHE)=4.086 E(IMPR)=3.440 E(VDW )=-1.296 E(ELEC)=-76.546 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- step= 16 at 0.01600 ps -------------------------------- | E(kin)+E(total)=9.001 E(kin)=42.481 temperature=750.089 | | Etotal =-33.480 grad(E)=44.350 E(BOND)=10.406 E(ANGL)=25.103 | | E(DIHE)=4.120 E(IMPR)=4.351 E(VDW )=-1.400 E(ELEC)=-76.061 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- step= 17 at 0.01700 ps -------------------------------- | E(kin)+E(total)=9.037 E(kin)=42.438 temperature=749.317 | | Etotal =-33.400 grad(E)=43.590 E(BOND)=10.224 E(ANGL)=23.728 | | E(DIHE)=4.145 E(IMPR)=5.888 E(VDW )=-1.605 E(ELEC)=-75.780 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- step= 18 at 0.01800 ps -------------------------------- | E(kin)+E(total)=8.929 E(kin)=44.523 temperature=786.143 | | Etotal =-35.594 grad(E)=40.497 E(BOND)=8.802 E(ANGL)=21.383 | | E(DIHE)=4.149 E(IMPR)=7.720 E(VDW )=-1.873 E(ELEC)=-75.775 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- step= 19 at 0.01900 ps -------------------------------- | E(kin)+E(total)=8.766 E(kin)=47.175 temperature=832.967 | | Etotal =-38.409 grad(E)=36.797 E(BOND)=7.391 E(ANGL)=18.739 | | E(DIHE)=4.126 E(IMPR)=9.520 E(VDW )=-2.142 E(ELEC)=-76.044 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- step= 20 at 0.02000 ps -------------------------------- | E(kin)+E(total)=8.718 E(kin)=48.060 temperature=848.591 | | Etotal =-39.341 grad(E)=35.539 E(BOND)=7.983 E(ANGL)=16.438 | | E(DIHE)=4.079 E(IMPR)=11.042 E(VDW )=-2.360 E(ELEC)=-76.523 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 10 steps ----------------------------- | E(kin)+E(total)=8.870 E(kin)=46.628 temperature=823.316 | | Etotal =-37.758 grad(E)=38.649 E(BOND)=9.173 E(ANGL)=20.898 | | E(DIHE)=4.079 E(IMPR)=6.432 E(VDW )=-1.562 E(ELEC)=-76.778 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10 steps ----------------------- | E(kin)+E(total)=0.109 E(kin)=3.032 temperature=53.532 | | Etotal =3.120 grad(E)=4.342 E(BOND)=1.036 E(ANGL)=3.220 | | E(DIHE)=0.055 E(IMPR)=2.529 E(VDW )=0.402 E(ELEC)=0.884 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 20 steps ----------------------------- | E(kin)+E(total)=8.906 E(kin)=44.748 temperature=790.107 | | Etotal =-35.842 grad(E)=38.975 E(BOND)=12.414 E(ANGL)=17.706 | | E(DIHE)=3.873 E(IMPR)=9.397 E(VDW )=-1.532 E(ELEC)=-77.700 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 20 steps ----------------------- | E(kin)+E(total)=0.172 E(kin)=8.858 temperature=156.413 | | Etotal =9.006 grad(E)=6.928 E(BOND)=5.306 E(ANGL)=4.792 | | E(DIHE)=0.230 E(IMPR)=4.017 E(VDW )=0.501 E(ELEC)=1.143 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- 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>display $totk $tote $temp $ener 48.0599 8.71848 848.591 -39.3414 X-PLOR>display $grad $bond $angl $dihe 35.5394 7.98344 16.4381 4.07858 X-PLOR>display $impr $vdw $elec $hbon 11.0416 -2.36028 -76.5229 0 X-PLOR> X-PLOR>write coor end REMARK FILENAME="stdout" REMARK TRYPTOPHAN BUILT AND MINIMIZED WITH SD 50 STEPS, ABNR 500 STEP, REMARK AND CG 50 STEPS REMARK EPS=R POTENTIAL REMARK DATE:11-Jun-07 15:22:18 created by user: schwitrs ATOM 1 HT1 TRP 1 0.334 0.872 -1.669 1.00 0.00 TRYP ATOM 2 HT2 TRP 1 1.746 -0.074 -1.717 1.00 0.00 TRYP ATOM 3 N TRP 1 1.032 0.333 -1.112 1.00 0.00 TRYP ATOM 4 HT3 TRP 1 0.539 -0.543 -0.854 1.00 0.00 TRYP ATOM 5 CA TRP 1 1.454 1.164 -0.027 1.00 0.00 TRYP ATOM 6 CB TRP 1 2.737 1.875 -0.231 1.00 0.00 TRYP ATOM 7 CG TRP 1 4.040 1.172 -0.614 1.00 0.00 TRYP ATOM 8 CD2 TRP 1 4.141 0.523 -1.817 1.00 0.00 TRYP ATOM 9 CE2 TRP 1 5.327 -0.157 -1.551 1.00 0.00 TRYP ATOM 10 CE3 TRP 1 3.689 0.656 -3.194 1.00 0.00 TRYP ATOM 11 CD1 TRP 1 4.972 0.837 0.347 1.00 0.00 TRYP ATOM 12 NE1 TRP 1 5.835 0.091 -0.280 1.00 0.00 TRYP ATOM 13 HE1 TRP 1 6.771 -0.138 -0.005 1.00 0.00 TRYP ATOM 14 CZ2 TRP 1 6.094 -0.582 -2.615 1.00 0.00 TRYP ATOM 15 CZ3 TRP 1 4.469 0.181 -4.177 1.00 0.00 TRYP ATOM 16 CH2 TRP 1 5.601 -0.466 -3.846 1.00 0.00 TRYP ATOM 17 C TRP 1 0.191 1.999 0.239 1.00 0.00 TRYP ATOM 18 OT1 TRP 1 -0.414 2.563 -0.691 1.00 0.00 TRYP ATOM 19 OT2 TRP 1 -0.037 2.272 1.402 1.00 0.00 TRYP END X-PLOR> X-PLOR>!!!!! section 1 { test fixing of atoms } X-PLOR>coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR>coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR>cons CONS> fix=(bynum 6:16) SELRPN: 11 atoms have been selected out of 19 CONS> interaction=(not bynum 6:16)=(all) SELRPN: 8 atoms have been selected out of 19 SELRPN: 19 atoms have been selected out of 19 CONS>end X-PLOR> X-PLOR>set seed=311 end X-PLOR>dynamics verlet DYNAmics> NSTEP=20 TIMESTEP=0.001 DYNAmics> NTRFRQ=0 iasvel=maxwell FIRSTT=1250.0 NPRINT=1 DYNAmics> IPRFRQ=10 IHTFRQ=0 IEQFRQ=0 DYNAmics> ? DCNTRL: Langevin-Verlet-integrator NSTEp= 20 TIMEstep= 0.0010000 ps DCNTRL-statistics: IPRFrq= 10 DCNTRL-save-options: NSAVC= 0 NSAVV= 0 ISVFrq= 0 NPRInt= 1 DCNTRL-V-assignment: FIRStt= 1250.000 IASVel=MAXW DCNTRL-V-scaling: ISCFrq= 0 HEAT= 1.0000 ISCVel= 0 DCNTRL-CM-options: NTRFrq= 0 DCNTRL-heating: IHTFrq= 0 FINAlt= 298.00 IASOrs= 0 TEMInc= 5.00 DCNTRL-equilibration: IEQFrq= 0 ICHEcw= 0 TWINdh= 5.000 TWINdl= -5.000 DCNTRL-langevin: ILBFrq= 0 TBATh= 298.000 RBUF= 0.000 ORIGin=( 0.000000 0.000000 0.000000 ) Verlet algorithm is used. DYNAmics>end DYNAMC: number of degrees of freedom= 24 ASSVEL: velocities assigned at 1250.0000 K, SEED= 311.000000 ASSVEL: maxwell distribution MAKINB: mode 5 found 35 exclusions, 14 interactions(1-4) and 21 GB exclusions HBONDS: allocating space for 4 h-bond interactions. HBONDS: 2 distance exclusions and 5 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-31.818 E(kin)=40.453 temperature=1696.386 | | Etotal =-72.270 grad(E)=8.480 E(BOND)=1.008 E(ANGL)=0.431 | | E(DIHE)=3.599 E(IMPR)=2.421 E(VDW )=-1.581 E(ELEC)=-78.148 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- step= 1 at 0.00100 ps -------------------------------- | E(kin)+E(total)=-31.705 E(kin)=38.781 temperature=1626.308 | | Etotal =-70.486 grad(E)=13.278 E(BOND)=1.705 E(ANGL)=1.388 | | E(DIHE)=3.573 E(IMPR)=3.512 E(VDW )=-1.455 E(ELEC)=-79.209 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- step= 2 at 0.00200 ps -------------------------------- | E(kin)+E(total)=-31.511 E(kin)=34.252 temperature=1436.349 | | Etotal =-65.762 grad(E)=20.067 E(BOND)=3.135 E(ANGL)=4.305 | | E(DIHE)=3.523 E(IMPR)=4.725 E(VDW )=-1.247 E(ELEC)=-80.203 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- step= 3 at 0.00300 ps -------------------------------- | E(kin)+E(total)=-31.431 E(kin)=29.497 temperature=1236.973 | | Etotal =-60.928 grad(E)=24.075 E(BOND)=3.419 E(ANGL)=8.184 | | E(DIHE)=3.464 E(IMPR)=5.937 E(VDW )=-0.920 E(ELEC)=-81.013 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- step= 4 at 0.00400 ps -------------------------------- | E(kin)+E(total)=-31.472 E(kin)=25.798 temperature=1081.828 | | Etotal =-57.269 grad(E)=25.389 E(BOND)=2.745 E(ANGL)=11.621 | | E(DIHE)=3.414 E(IMPR)=6.995 E(VDW )=-0.450 E(ELEC)=-81.595 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- step= 5 at 0.00500 ps -------------------------------- | E(kin)+E(total)=-31.489 E(kin)=22.845 temperature=958.004 | | Etotal =-54.333 grad(E)=25.695 E(BOND)=2.703 E(ANGL)=13.651 | | E(DIHE)=3.380 E(IMPR)=7.747 E(VDW )=0.171 E(ELEC)=-81.985 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- step= 6 at 0.00600 ps -------------------------------- | E(kin)+E(total)=-31.407 E(kin)=20.562 temperature=862.266 | | Etotal =-51.968 grad(E)=26.298 E(BOND)=3.894 E(ANGL)=14.077 | | E(DIHE)=3.355 E(IMPR)=8.077 E(VDW )=0.916 E(ELEC)=-82.288 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- step= 7 at 0.00700 ps -------------------------------- | E(kin)+E(total)=-31.327 E(kin)=20.070 temperature=841.642 | | Etotal =-51.397 grad(E)=26.688 E(BOND)=5.060 E(ANGL)=13.204 | | E(DIHE)=3.329 E(IMPR)=7.930 E(VDW )=1.705 E(ELEC)=-82.625 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- step= 8 at 0.00800 ps -------------------------------- | E(kin)+E(total)=-31.383 E(kin)=22.381 temperature=938.543 | | Etotal =-53.764 grad(E)=25.523 E(BOND)=4.793 E(ANGL)=11.490 | | E(DIHE)=3.288 E(IMPR)=7.331 E(VDW )=2.428 E(ELEC)=-83.094 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- step= 9 at 0.00900 ps -------------------------------- | E(kin)+E(total)=-31.552 E(kin)=26.646 temperature=1117.414 | | Etotal =-58.198 grad(E)=22.585 E(BOND)=3.509 E(ANGL)=9.412 | | E(DIHE)=3.220 E(IMPR)=6.368 E(VDW )=3.015 E(ELEC)=-83.722 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- step= 10 at 0.01000 ps -------------------------------- | E(kin)+E(total)=-31.662 E(kin)=30.522 temperature=1279.929 | | Etotal =-62.183 grad(E)=19.507 E(BOND)=2.996 E(ANGL)=7.485 | | E(DIHE)=3.113 E(IMPR)=5.176 E(VDW )=3.501 E(ELEC)=-84.454 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 10 steps ----------------------------- | E(kin)+E(total)=-31.494 E(kin)=27.135 temperature=1137.926 | | Etotal =-58.629 grad(E)=22.910 E(BOND)=3.396 E(ANGL)=9.482 | | E(DIHE)=3.366 E(IMPR)=6.380 E(VDW )=0.766 E(ELEC)=-82.019 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10 steps ----------------------- | E(kin)+E(total)=0.113 E(kin)=5.827 temperature=244.339 | | Etotal =5.918 grad(E)=4.005 E(BOND)=0.947 E(ANGL)=3.987 | | E(DIHE)=0.131 E(IMPR)=1.451 E(VDW )=1.728 E(ELEC)=1.510 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- step= 11 at 0.01100 ps -------------------------------- | E(kin)+E(total)=-31.619 E(kin)=32.396 temperature=1358.532 | | Etotal =-64.015 grad(E)=18.350 E(BOND)=4.028 E(ANGL)=6.283 | | E(DIHE)=2.958 E(IMPR)=3.904 E(VDW )=3.990 E(ELEC)=-85.178 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- step= 12 at 0.01200 ps -------------------------------- | E(kin)+E(total)=-31.520 E(kin)=32.679 temperature=1370.406 | | Etotal =-64.199 grad(E)=18.757 E(BOND)=5.262 E(ANGL)=6.277 | | E(DIHE)=2.756 E(IMPR)=2.688 E(VDW )=4.575 E(ELEC)=-85.757 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- step= 13 at 0.01300 ps -------------------------------- | E(kin)+E(total)=-31.509 E(kin)=32.606 temperature=1367.320 | | Etotal =-64.115 grad(E)=19.120 E(BOND)=5.014 E(ANGL)=7.527 | | E(DIHE)=2.524 E(IMPR)=1.636 E(VDW )=5.278 E(ELEC)=-86.093 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- step= 14 at 0.01400 ps -------------------------------- | E(kin)+E(total)=-31.572 E(kin)=32.422 temperature=1359.608 | | Etotal =-63.993 grad(E)=19.927 E(BOND)=3.480 E(ANGL)=9.540 | | E(DIHE)=2.280 E(IMPR)=0.822 E(VDW )=6.042 E(ELEC)=-86.156 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- HBONDS: allocating space for 4 h-bond interactions. HBONDS: 2 distance exclusions and 5 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present --------------- step= 15 at 0.01500 ps -------------------------------- | E(kin)+E(total)=-31.572 E(kin)=31.523 temperature=1321.934 | | Etotal =-63.096 grad(E)=22.646 E(BOND)=2.321 E(ANGL)=11.534 | | E(DIHE)=2.034 E(IMPR)=0.288 E(VDW )=6.733 E(ELEC)=-86.005 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- step= 16 at 0.01600 ps -------------------------------- | E(kin)+E(total)=-31.473 E(kin)=30.100 temperature=1262.261 | | Etotal =-61.573 grad(E)=26.076 E(BOND)=2.307 E(ANGL)=12.873 | | E(DIHE)=1.782 E(IMPR)=0.051 E(VDW )=7.182 E(ELEC)=-85.769 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- step= 17 at 0.01700 ps -------------------------------- | E(kin)+E(total)=-31.402 E(kin)=29.553 temperature=1239.327 | | Etotal =-60.956 grad(E)=27.313 E(BOND)=2.445 E(ANGL)=13.307 | | E(DIHE)=1.514 E(IMPR)=0.111 E(VDW )=7.256 E(ELEC)=-85.590 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- step= 18 at 0.01800 ps -------------------------------- | E(kin)+E(total)=-31.475 E(kin)=30.796 temperature=1291.431 | | Etotal =-62.270 grad(E)=24.899 E(BOND)=1.706 E(ANGL)=12.991 | | E(DIHE)=1.229 E(IMPR)=0.448 E(VDW )=6.925 E(ELEC)=-85.568 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- step= 19 at 0.01900 ps -------------------------------- | E(kin)+E(total)=-31.619 E(kin)=32.787 temperature=1374.937 | | Etotal =-64.406 grad(E)=20.269 E(BOND)=0.697 E(ANGL)=12.376 | | E(DIHE)=0.946 E(IMPR)=1.021 E(VDW )=6.274 E(ELEC)=-85.720 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- step= 20 at 0.02000 ps -------------------------------- | E(kin)+E(total)=-31.670 E(kin)=33.469 temperature=1403.516 | | Etotal =-65.138 grad(E)=17.798 E(BOND)=0.865 E(ANGL)=12.038 | | E(DIHE)=0.712 E(IMPR)=1.764 E(VDW )=5.462 E(ELEC)=-85.980 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 10 steps ----------------------------- | E(kin)+E(total)=-31.543 E(kin)=31.833 temperature=1334.927 | | Etotal =-63.376 grad(E)=21.516 E(BOND)=2.812 E(ANGL)=10.475 | | E(DIHE)=1.874 E(IMPR)=1.273 E(VDW )=5.972 E(ELEC)=-85.782 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10 steps ----------------------- | E(kin)+E(total)=0.078 E(kin)=1.222 temperature=51.245 | | Etotal =1.288 grad(E)=3.292 E(BOND)=1.513 E(ANGL)=2.684 | | E(DIHE)=0.730 E(IMPR)=1.186 E(VDW )=1.064 E(ELEC)=0.279 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 20 steps ----------------------------- | E(kin)+E(total)=-31.518 E(kin)=29.484 temperature=1236.426 | | Etotal =-61.003 grad(E)=22.213 E(BOND)=3.104 E(ANGL)=9.978 | | E(DIHE)=2.620 E(IMPR)=3.827 E(VDW )=3.369 E(ELEC)=-83.900 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 20 steps ----------------------- | E(kin)+E(total)=0.100 E(kin)=4.821 temperature=202.154 | | Etotal =4.896 grad(E)=3.732 E(BOND)=1.296 E(ANGL)=3.435 | | E(DIHE)=0.912 E(IMPR)=2.877 E(VDW )=2.972 E(ELEC)=2.172 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.44999 1.53440 0.09471 velocity [A/ps] : 0.71441 -4.41599 5.95963 ang. mom. [amu A/ps] : 102.15774 300.60446 179.07227 kin. ener. [Kcal/mol] : 4.91445 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR>write coor end REMARK FILENAME="stdout" REMARK TRYPTOPHAN BUILT AND MINIMIZED WITH SD 50 STEPS, ABNR 500 STEP, REMARK AND CG 50 STEPS REMARK EPS=R POTENTIAL REMARK DATE:11-Jun-07 15:22:18 created by user: schwitrs ATOM 1 HT1 TRP 1 0.418 1.074 -1.483 1.00 0.00 TRYP ATOM 2 HT2 TRP 1 1.765 -0.007 -1.696 1.00 0.00 TRYP ATOM 3 N TRP 1 1.088 0.395 -1.042 1.00 0.00 TRYP ATOM 4 HT3 TRP 1 0.493 -0.440 -0.843 1.00 0.00 TRYP ATOM 5 CA TRP 1 1.525 1.205 0.121 1.00 0.00 TRYP ATOM 6 CB TRP 1 2.696 2.026 -0.348 1.00 0.00 TRYP ATOM 7 CG TRP 1 3.922 1.169 -0.679 1.00 0.00 TRYP ATOM 8 CD2 TRP 1 4.295 0.679 -1.890 1.00 0.00 TRYP ATOM 9 CE2 TRP 1 5.424 -0.010 -1.601 1.00 0.00 TRYP ATOM 10 CE3 TRP 1 3.769 0.774 -3.155 1.00 0.00 TRYP ATOM 11 CD1 TRP 1 4.813 0.775 0.290 1.00 0.00 TRYP ATOM 12 NE1 TRP 1 5.727 0.046 -0.320 1.00 0.00 TRYP ATOM 13 HE1 TRP 1 6.094 -0.743 0.127 1.00 0.00 TRYP ATOM 14 CZ2 TRP 1 6.138 -0.677 -2.563 1.00 0.00 TRYP ATOM 15 CZ3 TRP 1 4.472 0.108 -4.148 1.00 0.00 TRYP ATOM 16 CH2 TRP 1 5.636 -0.605 -3.856 1.00 0.00 TRYP ATOM 17 C TRP 1 0.200 1.851 0.492 1.00 0.00 TRYP ATOM 18 OT1 TRP 1 -0.447 2.165 -0.508 1.00 0.00 TRYP ATOM 19 OT2 TRP 1 0.018 2.182 1.645 1.00 0.00 TRYP END X-PLOR> X-PLOR>!!!!! section 2 { test shake } X-PLOR>cons CONS> fix=( not all ) SELRPN: 0 atoms have been selected out of 19 CONS> interaction=( all )=( all ) SELRPN: 19 atoms have been selected out of 19 SELRPN: 19 atoms have been selected out of 19 CONS>end X-PLOR>coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR>coor copy end COOR: selected main coordinates copied to comp X-PLOR>shake SHAKE> bond ( name H* ) ( all ) SELRPN: 4 atoms have been selected out of 19 SELRPN: 19 atoms have been selected out of 19 SHKSET: reference = coordinates SHAKE>end X-PLOR> X-PLOR>set seed=311 end X-PLOR>dynamics verlet DYNAmics> NSTEP=20 TIMESTEP=0.002 DYNAmics> iasvel=maxwell FIRSTT=1250.0 NPRINT=1 DYNAmics> IPRFRQ=10 IHTFRQ=0 IEQFRQ=0 DYNAmics> ? DCNTRL: Langevin-Verlet-integrator NSTEp= 20 TIMEstep= 0.0020000 ps DCNTRL-statistics: IPRFrq= 10 DCNTRL-save-options: NSAVC= 0 NSAVV= 0 ISVFrq= 0 NPRInt= 1 DCNTRL-V-assignment: FIRStt= 1250.000 IASVel=MAXW DCNTRL-V-scaling: ISCFrq= 0 HEAT= 1.0000 ISCVel= 0 DCNTRL-CM-options: NTRFrq= 9999999 DCNTRL-heating: IHTFrq= 0 FINAlt= 298.00 IASOrs= 0 TEMInc= 5.00 DCNTRL-equilibration: IEQFrq= 0 ICHEcw= 0 TWINdh= 5.000 TWINdl= -5.000 DCNTRL-langevin: ILBFrq= 0 TBATh= 298.000 RBUF= 0.000 ORIGin=( 0.000000 0.000000 0.000000 ) Verlet algorithm is used. DYNAmics>end DYNAMC: number of degrees of freedom= 53 ASSVEL: velocities assigned at 1250.0000 K, SEED= 311.000000 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 3.15083 0.85925 -1.15799 velocity [A/ps] : 2.18847 1.92191 7.09379 ang. mom. [amu A/ps] : 71.96592 -1186.91482 -1303.56586 kin. ener. [Kcal/mol] : 14.35191 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 SHAKEA: coordinates SHAKEd in 1 iterations. MAKINB: mode 5 found 83 exclusions, 20 interactions(1-4) and 63 GB exclusions HBONDS: allocating space for 4 h-bond interactions. HBONDS: 2 distance exclusions and 5 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8.395 E(kin)=70.147 temperature=1332.060 | | Etotal =-61.752 grad(E)=13.425 E(BOND)=2.002 E(ANGL)=5.003 | | E(DIHE)=3.599 E(IMPR)=6.918 E(VDW )=-2.173 E(ELEC)=-77.101 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 4 iterations. SHAKEA: coordinates SHAKEd in 4 iterations. --------------- step= 1 at 0.00200 ps -------------------------------- | E(kin)+E(total)=6.563 E(kin)=56.846 temperature=1079.487 | | Etotal =-50.283 grad(E)=30.284 E(BOND)=8.941 E(ANGL)=8.778 | | E(DIHE)=3.558 E(IMPR)=8.534 E(VDW )=-2.084 E(ELEC)=-78.011 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 4 iterations. --------------- step= 2 at 0.00400 ps -------------------------------- | E(kin)+E(total)=8.146 E(kin)=36.580 temperature=694.637 | | Etotal =-28.434 grad(E)=46.947 E(BOND)=19.847 E(ANGL)=16.098 | | E(DIHE)=3.541 E(IMPR)=12.804 E(VDW )=-1.861 E(ELEC)=-78.864 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 3 iterations. --------------- step= 3 at 0.00600 ps -------------------------------- | E(kin)+E(total)=8.517 E(kin)=27.590 temperature=523.931 | | Etotal =-19.074 grad(E)=50.317 E(BOND)=22.938 E(ANGL)=19.075 | | E(DIHE)=3.619 E(IMPR)=16.046 E(VDW )=-1.536 E(ELEC)=-79.216 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 3 iterations. --------------- step= 4 at 0.00800 ps -------------------------------- | E(kin)+E(total)=7.474 E(kin)=35.409 temperature=672.399 | | Etotal =-27.935 grad(E)=41.292 E(BOND)=16.047 E(ANGL)=16.890 | | E(DIHE)=3.779 E(IMPR)=15.445 E(VDW )=-1.156 E(ELEC)=-78.939 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 4 iterations. --------------- step= 5 at 0.01000 ps -------------------------------- | E(kin)+E(total)=6.526 E(kin)=46.647 temperature=885.799 | | Etotal =-40.121 grad(E)=31.194 E(BOND)=8.183 E(ANGL)=15.696 | | E(DIHE)=3.929 E(IMPR)=11.198 E(VDW )=-0.875 E(ELEC)=-78.252 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- HBONDS: allocating space for 4 h-bond interactions. HBONDS: 2 distance exclusions and 5 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present SHAKEA: coordinates SHAKEd in 3 iterations. --------------- step= 6 at 0.01200 ps -------------------------------- | E(kin)+E(total)=6.756 E(kin)=48.650 temperature=923.842 | | Etotal =-41.894 grad(E)=34.831 E(BOND)=6.934 E(ANGL)=19.372 | | E(DIHE)=4.014 E(IMPR)=6.118 E(VDW )=-0.852 E(ELEC)=-77.480 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 3 iterations. --------------- step= 7 at 0.01400 ps -------------------------------- | E(kin)+E(total)=7.520 E(kin)=43.961 temperature=834.797 | | Etotal =-36.441 grad(E)=42.786 E(BOND)=9.579 E(ANGL)=24.319 | | E(DIHE)=4.071 E(IMPR)=3.497 E(VDW )=-1.091 E(ELEC)=-76.817 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 3 iterations. --------------- step= 8 at 0.01600 ps -------------------------------- | E(kin)+E(total)=7.572 E(kin)=42.226 temperature=801.845 | | Etotal =-34.654 grad(E)=43.243 E(BOND)=9.662 E(ANGL)=24.732 | | E(DIHE)=4.132 E(IMPR)=4.703 E(VDW )=-1.557 E(ELEC)=-76.325 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 4 iterations. --------------- step= 9 at 0.01800 ps -------------------------------- | E(kin)+E(total)=7.044 E(kin)=44.709 temperature=849.006 | | Etotal =-37.665 grad(E)=38.262 E(BOND)=7.499 E(ANGL)=20.586 | | E(DIHE)=4.143 E(IMPR)=8.280 E(VDW )=-2.064 E(ELEC)=-76.108 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 4 iterations. --------------- step= 10 at 0.02000 ps -------------------------------- | E(kin)+E(total)=6.903 E(kin)=45.116 temperature=856.737 | | Etotal =-38.213 grad(E)=37.321 E(BOND)=8.520 E(ANGL)=16.332 | | E(DIHE)=4.061 E(IMPR)=11.614 E(VDW )=-2.378 E(ELEC)=-76.363 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 10 steps ----------------------------- | E(kin)+E(total)=7.302 E(kin)=42.773 temperature=812.248 | | Etotal =-35.471 grad(E)=39.648 E(BOND)=11.815 E(ANGL)=18.188 | | E(DIHE)=3.885 E(IMPR)=9.824 E(VDW )=-1.545 E(ELEC)=-77.637 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10 steps ----------------------- | E(kin)+E(total)=0.633 E(kin)=7.627 temperature=144.825 | | Etotal =8.194 grad(E)=6.183 E(BOND)=5.390 E(ANGL)=4.389 | | E(DIHE)=0.228 E(IMPR)=4.103 E(VDW )=0.514 E(ELEC)=1.122 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- HBONDS: allocating space for 4 h-bond interactions. HBONDS: 2 distance exclusions and 5 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present SHAKEA: coordinates SHAKEd in 4 iterations. --------------- step= 11 at 0.02200 ps -------------------------------- | E(kin)+E(total)=7.247 E(kin)=41.312 temperature=784.495 | | Etotal =-34.065 grad(E)=42.312 E(BOND)=13.576 E(ANGL)=14.759 | | E(DIHE)=3.946 E(IMPR)=13.354 E(VDW )=-2.483 E(ELEC)=-77.217 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 4 iterations. --------------- step= 12 at 0.02400 ps -------------------------------- | E(kin)+E(total)=7.553 E(kin)=37.707 temperature=716.042 | | Etotal =-30.154 grad(E)=45.693 E(BOND)=16.952 E(ANGL)=16.257 | | E(DIHE)=3.839 E(IMPR)=13.813 E(VDW )=-2.448 E(ELEC)=-78.565 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 4 iterations. --------------- step= 13 at 0.02600 ps -------------------------------- | E(kin)+E(total)=7.555 E(kin)=38.638 temperature=733.710 | | Etotal =-31.083 grad(E)=43.653 E(BOND)=14.520 E(ANGL)=19.637 | | E(DIHE)=3.687 E(IMPR)=13.448 E(VDW )=-2.325 E(ELEC)=-80.049 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 4 iterations. --------------- step= 14 at 0.02800 ps -------------------------------- | E(kin)+E(total)=7.295 E(kin)=44.033 temperature=836.163 | | Etotal =-36.738 grad(E)=38.463 E(BOND)=9.320 E(ANGL)=21.667 | | E(DIHE)=3.455 E(IMPR)=12.193 E(VDW )=-2.152 E(ELEC)=-81.220 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 4 iterations. --------------- step= 15 at 0.03000 ps -------------------------------- | E(kin)+E(total)=6.929 E(kin)=49.876 temperature=947.118 | | Etotal =-42.947 grad(E)=35.460 E(BOND)=7.239 E(ANGL)=19.899 | | E(DIHE)=3.164 E(IMPR)=10.466 E(VDW )=-1.912 E(ELEC)=-81.803 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 4 iterations. --------------- step= 16 at 0.03200 ps -------------------------------- | E(kin)+E(total)=6.789 E(kin)=51.110 temperature=970.557 | | Etotal =-44.322 grad(E)=37.110 E(BOND)=10.031 E(ANGL)=16.514 | | E(DIHE)=2.903 E(IMPR)=9.572 E(VDW )=-1.497 E(ELEC)=-81.844 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- HBONDS: allocating space for 4 h-bond interactions. HBONDS: 2 distance exclusions and 5 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present SHAKEA: coordinates SHAKEd in 4 iterations. --------------- step= 17 at 0.03400 ps -------------------------------- | E(kin)+E(total)=7.124 E(kin)=46.318 temperature=879.563 | | Etotal =-39.194 grad(E)=40.318 E(BOND)=14.509 E(ANGL)=15.599 | | E(DIHE)=2.801 E(IMPR)=10.365 E(VDW )=-0.861 E(ELEC)=-81.607 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 4 iterations. --------------- step= 18 at 0.03600 ps -------------------------------- | E(kin)+E(total)=7.595 E(kin)=40.047 temperature=760.476 | | Etotal =-32.452 grad(E)=42.253 E(BOND)=16.864 E(ANGL)=17.141 | | E(DIHE)=2.857 E(IMPR)=12.090 E(VDW )=-0.065 E(ELEC)=-81.340 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 4 iterations. --------------- step= 19 at 0.03800 ps -------------------------------- | E(kin)+E(total)=7.684 E(kin)=38.447 temperature=730.087 | | Etotal =-30.763 grad(E)=42.807 E(BOND)=15.744 E(ANGL)=17.631 | | E(DIHE)=2.968 E(IMPR)=13.148 E(VDW )=0.916 E(ELEC)=-81.171 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 4 iterations. --------------- step= 20 at 0.04000 ps -------------------------------- | E(kin)+E(total)=7.301 E(kin)=42.685 temperature=810.562 | | Etotal =-35.383 grad(E)=41.447 E(BOND)=12.151 E(ANGL)=15.933 | | E(DIHE)=3.145 E(IMPR)=12.446 E(VDW )=2.106 E(ELEC)=-81.165 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 10 steps ----------------------------- | E(kin)+E(total)=7.307 E(kin)=43.017 temperature=816.877 | | Etotal =-35.710 grad(E)=40.952 E(BOND)=13.091 E(ANGL)=17.504 | | E(DIHE)=3.276 E(IMPR)=12.089 E(VDW )=-1.072 E(ELEC)=-80.598 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10 steps ----------------------- | E(kin)+E(total)=0.282 E(kin)=4.523 temperature=85.888 | | Etotal =4.795 grad(E)=2.975 E(BOND)=3.149 E(ANGL)=2.096 | | E(DIHE)=0.404 E(IMPR)=1.401 E(VDW )=1.504 E(ELEC)=1.466 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 20 steps ----------------------------- | E(kin)+E(total)=7.305 E(kin)=42.895 temperature=814.563 | | Etotal =-35.591 grad(E)=40.300 E(BOND)=12.453 E(ANGL)=17.846 | | E(DIHE)=3.581 E(IMPR)=10.957 E(VDW )=-1.309 E(ELEC)=-79.118 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 20 steps ----------------------- | E(kin)+E(total)=0.490 E(kin)=6.271 temperature=119.084 | | Etotal =6.714 grad(E)=4.895 E(BOND)=4.460 E(ANGL)=3.456 | | E(DIHE)=0.447 E(IMPR)=3.268 E(VDW )=1.148 E(ELEC)=1.974 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- 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>write coor end REMARK FILENAME="stdout" REMARK TRYPTOPHAN BUILT AND MINIMIZED WITH SD 50 STEPS, ABNR 500 STEP, REMARK AND CG 50 STEPS REMARK EPS=R POTENTIAL REMARK DATE:11-Jun-07 15:22:18 created by user: schwitrs ATOM 1 HT1 TRP 1 0.992 1.143 -1.904 1.00 0.00 TRYP ATOM 2 HT2 TRP 1 1.468 -0.487 -1.249 1.00 0.00 TRYP ATOM 3 N TRP 1 0.918 0.392 -1.185 1.00 0.00 TRYP ATOM 4 HT3 TRP 1 -0.055 0.034 -1.124 1.00 0.00 TRYP ATOM 5 CA TRP 1 1.339 1.038 0.000 1.00 0.00 TRYP ATOM 6 CB TRP 1 2.705 1.925 -0.132 1.00 0.00 TRYP ATOM 7 CG TRP 1 3.921 1.028 -0.517 1.00 0.00 TRYP ATOM 8 CD2 TRP 1 4.130 0.394 -1.657 1.00 0.00 TRYP ATOM 9 CE2 TRP 1 5.401 -0.108 -1.613 1.00 0.00 TRYP ATOM 10 CE3 TRP 1 3.679 0.598 -2.995 1.00 0.00 TRYP ATOM 11 CD1 TRP 1 4.974 0.864 0.270 1.00 0.00 TRYP ATOM 12 NE1 TRP 1 5.870 0.221 -0.369 1.00 0.00 TRYP ATOM 13 HE1 TRP 1 6.789 -0.012 -0.126 1.00 0.00 TRYP ATOM 14 CZ2 TRP 1 6.114 -0.668 -2.678 1.00 0.00 TRYP ATOM 15 CZ3 TRP 1 4.387 0.205 -4.102 1.00 0.00 TRYP ATOM 16 CH2 TRP 1 5.711 -0.366 -3.970 1.00 0.00 TRYP ATOM 17 C TRP 1 0.325 2.117 0.230 1.00 0.00 TRYP ATOM 18 OT1 TRP 1 -0.324 2.465 -0.789 1.00 0.00 TRYP ATOM 19 OT2 TRP 1 -0.014 2.301 1.397 1.00 0.00 TRYP END X-PLOR> X-PLOR>!!!!! section 3 { test shake } X-PLOR>coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR>coor copy end COOR: selected main coordinates copied to comp X-PLOR>shake SHAKE> reset SHAKE> reference=coordinates SHAKE> tolerance=1.0E-06 SHAKE> bond ( all ) ( all ) SELRPN: 19 atoms have been selected out of 19 SELRPN: 19 atoms have been selected out of 19 SHKSET: reference = coordinates SHAKE>end X-PLOR> X-PLOR>set seed=311 end X-PLOR>dynamics verlet DYNAmics> NSTEP=20 TIMESTEP=0.002 DYNAmics> iasvel=maxwell FIRSTT=1250.0 NPRINT=1 DYNAmics> IPRFRQ=10 IHTFRQ=0 IEQFRQ=0 DYNAmics> ? DCNTRL: Langevin-Verlet-integrator NSTEp= 20 TIMEstep= 0.0020000 ps DCNTRL-statistics: IPRFrq= 10 DCNTRL-save-options: NSAVC= 0 NSAVV= 0 ISVFrq= 0 NPRInt= 1 DCNTRL-V-assignment: FIRStt= 1250.000 IASVel=MAXW DCNTRL-V-scaling: ISCFrq= 0 HEAT= 1.0000 ISCVel= 0 DCNTRL-CM-options: NTRFrq= 9999999 DCNTRL-heating: IHTFrq= 0 FINAlt= 298.00 IASOrs= 0 TEMInc= 5.00 DCNTRL-equilibration: IEQFrq= 0 ICHEcw= 0 TWINdh= 5.000 TWINdl= -5.000 DCNTRL-langevin: ILBFrq= 0 TBATh= 298.000 RBUF= 0.000 ORIGin=( 0.000000 0.000000 0.000000 ) Verlet algorithm is used. DYNAmics>end DYNAMC: number of degrees of freedom= 37 ASSVEL: velocities assigned at 1250.0000 K, SEED= 311.000000 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 3.15083 0.85925 -1.15799 velocity [A/ps] : 2.18847 1.92191 7.09379 ang. mom. [amu A/ps] : 71.96592 -1186.91482 -1303.56586 kin. ener. [Kcal/mol] : 14.35191 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 SHAKEA: coordinates SHAKEd in 1 iterations. HBONDS: allocating space for 4 h-bond interactions. HBONDS: 2 distance exclusions and 5 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8.395 E(kin)=70.147 temperature=1908.086 | | Etotal =-61.752 grad(E)=13.425 E(BOND)=2.002 E(ANGL)=5.003 | | E(DIHE)=3.599 E(IMPR)=6.918 E(VDW )=-2.173 E(ELEC)=-77.101 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 17 iterations. SHAKEA: coordinates SHAKEd in 14 iterations. --------------- step= 1 at 0.00200 ps -------------------------------- | E(kin)+E(total)=-15.457 E(kin)=41.259 temperature=1122.290 | | Etotal =-56.716 grad(E)=19.143 E(BOND)=2.002 E(ANGL)=9.368 | | E(DIHE)=3.550 E(IMPR)=8.263 E(VDW )=-2.142 E(ELEC)=-77.757 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 10 iterations. --------------- step= 2 at 0.00400 ps -------------------------------- | E(kin)+E(total)=-14.687 E(kin)=29.936 temperature=814.299 | | Etotal =-44.623 grad(E)=28.146 E(BOND)=2.002 E(ANGL)=17.832 | | E(DIHE)=3.514 E(IMPR)=12.476 E(VDW )=-2.003 E(ELEC)=-78.444 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 12 iterations. --------------- step= 3 at 0.00600 ps -------------------------------- | E(kin)+E(total)=-14.339 E(kin)=21.937 temperature=596.713 | | Etotal =-36.276 grad(E)=33.470 E(BOND)=2.002 E(ANGL)=22.525 | | E(DIHE)=3.569 E(IMPR)=16.161 E(VDW )=-1.761 E(ELEC)=-78.772 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 12 iterations. --------------- step= 4 at 0.00800 ps -------------------------------- | E(kin)+E(total)=-14.587 E(kin)=22.408 temperature=609.525 | | Etotal =-36.995 grad(E)=34.084 E(BOND)=2.002 E(ANGL)=21.037 | | E(DIHE)=3.704 E(IMPR)=16.337 E(VDW )=-1.459 E(ELEC)=-78.616 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 11 iterations. --------------- step= 5 at 0.01000 ps -------------------------------- | E(kin)+E(total)=-15.003 E(kin)=28.391 temperature=772.277 | | Etotal =-43.394 grad(E)=31.412 E(BOND)=2.002 E(ANGL)=17.609 | | E(DIHE)=3.829 E(IMPR)=12.569 E(VDW )=-1.270 E(ELEC)=-78.134 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- HBONDS: allocating space for 4 h-bond interactions. HBONDS: 2 distance exclusions and 5 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present SHAKEA: coordinates SHAKEd in 14 iterations. --------------- step= 6 at 0.01200 ps -------------------------------- | E(kin)+E(total)=-15.211 E(kin)=34.203 temperature=930.353 | | Etotal =-49.413 grad(E)=27.714 E(BOND)=2.002 E(ANGL)=16.446 | | E(DIHE)=3.910 E(IMPR)=7.173 E(VDW )=-1.393 E(ELEC)=-77.551 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 14 iterations. --------------- step= 7 at 0.01400 ps -------------------------------- | E(kin)+E(total)=-15.161 E(kin)=36.892 temperature=1003.508 | | Etotal =-52.053 grad(E)=25.293 E(BOND)=2.002 E(ANGL)=17.185 | | E(DIHE)=4.007 E(IMPR)=3.480 E(VDW )=-1.748 E(ELEC)=-76.980 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 14 iterations. --------------- step= 8 at 0.01600 ps -------------------------------- | E(kin)+E(total)=-15.109 E(kin)=36.851 temperature=1002.386 | | Etotal =-51.960 grad(E)=25.031 E(BOND)=2.002 E(ANGL)=17.182 | | E(DIHE)=4.155 E(IMPR)=3.257 E(VDW )=-2.113 E(ELEC)=-76.443 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 13 iterations. --------------- step= 9 at 0.01800 ps -------------------------------- | E(kin)+E(total)=-15.095 E(kin)=34.946 temperature=950.577 | | Etotal =-50.041 grad(E)=26.310 E(BOND)=2.002 E(ANGL)=16.364 | | E(DIHE)=4.279 E(IMPR)=5.738 E(VDW )=-2.382 E(ELEC)=-76.043 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- HBONDS: allocating space for 4 h-bond interactions. HBONDS: 2 distance exclusions and 5 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present SHAKEA: coordinates SHAKEd in 15 iterations. --------------- step= 10 at 0.02000 ps -------------------------------- | E(kin)+E(total)=-14.946 E(kin)=31.911 temperature=868.022 | | Etotal =-46.857 grad(E)=27.969 E(BOND)=2.002 E(ANGL)=16.357 | | E(DIHE)=4.300 E(IMPR)=9.027 E(VDW )=-2.518 E(ELEC)=-76.025 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 10 steps ----------------------------- | E(kin)+E(total)=-14.959 E(kin)=31.873 temperature=866.995 | | Etotal =-46.833 grad(E)=27.857 E(BOND)=2.002 E(ANGL)=17.191 | | E(DIHE)=3.882 E(IMPR)=9.448 E(VDW )=-1.879 E(ELEC)=-77.476 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10 steps ----------------------- | E(kin)+E(total)=0.315 E(kin)=5.976 temperature=162.553 | | Etotal =6.270 grad(E)=4.194 E(BOND)=0.000 E(ANGL)=3.271 | | E(DIHE)=0.283 E(IMPR)=4.538 E(VDW )=0.402 E(ELEC)=0.995 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 14 iterations. --------------- step= 11 at 0.02200 ps -------------------------------- | E(kin)+E(total)=-14.854 E(kin)=29.566 temperature=804.226 | | Etotal =-44.420 grad(E)=28.453 E(BOND)=2.002 E(ANGL)=16.737 | | E(DIHE)=4.253 E(IMPR)=11.727 E(VDW )=-2.527 E(ELEC)=-76.613 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 14 iterations. --------------- step= 12 at 0.02400 ps -------------------------------- | E(kin)+E(total)=-14.957 E(kin)=28.866 temperature=785.197 | | Etotal =-43.824 grad(E)=27.819 E(BOND)=2.002 E(ANGL)=16.846 | | E(DIHE)=4.197 E(IMPR)=13.353 E(VDW )=-2.409 E(ELEC)=-77.812 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- HBONDS: allocating space for 4 h-bond interactions. HBONDS: 2 distance exclusions and 5 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present SHAKEA: coordinates SHAKEd in 14 iterations. --------------- step= 13 at 0.02600 ps -------------------------------- | E(kin)+E(total)=-14.968 E(kin)=28.738 temperature=781.700 | | Etotal =-43.705 grad(E)=27.890 E(BOND)=2.002 E(ANGL)=17.863 | | E(DIHE)=4.087 E(IMPR)=13.852 E(VDW )=-2.157 E(ELEC)=-79.352 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 13 iterations. --------------- step= 14 at 0.02800 ps -------------------------------- | E(kin)+E(total)=-14.786 E(kin)=29.249 temperature=795.608 | | Etotal =-44.035 grad(E)=28.677 E(BOND)=2.002 E(ANGL)=19.549 | | E(DIHE)=3.863 E(IMPR)=13.137 E(VDW )=-1.803 E(ELEC)=-80.783 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 16 iterations. --------------- step= 15 at 0.03000 ps -------------------------------- | E(kin)+E(total)=-14.851 E(kin)=32.287 temperature=878.254 | | Etotal =-47.138 grad(E)=27.625 E(BOND)=2.002 E(ANGL)=19.036 | | E(DIHE)=3.517 E(IMPR)=11.424 E(VDW )=-1.405 E(ELEC)=-81.712 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 14 iterations. --------------- step= 16 at 0.03200 ps -------------------------------- | E(kin)+E(total)=-15.306 E(kin)=36.482 temperature=992.353 | | Etotal =-51.788 grad(E)=24.413 E(BOND)=2.002 E(ANGL)=16.220 | | E(DIHE)=3.142 E(IMPR)=9.817 E(VDW )=-0.921 E(ELEC)=-82.047 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 14 iterations. --------------- step= 17 at 0.03400 ps -------------------------------- | E(kin)+E(total)=-15.404 E(kin)=36.650 temperature=996.925 | | Etotal =-52.054 grad(E)=23.467 E(BOND)=2.002 E(ANGL)=15.612 | | E(DIHE)=2.938 E(IMPR)=9.648 E(VDW )=-0.239 E(ELEC)=-82.015 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- HBONDS: allocating space for 4 h-bond interactions. HBONDS: 2 distance exclusions and 5 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present SHAKEA: coordinates SHAKEd in 13 iterations. --------------- step= 18 at 0.03600 ps -------------------------------- | E(kin)+E(total)=-14.920 E(kin)=31.880 temperature=867.168 | | Etotal =-46.800 grad(E)=26.512 E(BOND)=2.002 E(ANGL)=18.559 | | E(DIHE)=3.013 E(IMPR)=10.909 E(VDW )=0.591 E(ELEC)=-81.875 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 10 iterations. --------------- step= 19 at 0.03800 ps -------------------------------- | E(kin)+E(total)=-14.594 E(kin)=27.935 temperature=759.854 | | Etotal =-42.528 grad(E)=29.283 E(BOND)=2.002 E(ANGL)=20.295 | | E(DIHE)=3.250 E(IMPR)=12.178 E(VDW )=1.439 E(ELEC)=-81.693 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 11 iterations. --------------- step= 20 at 0.04000 ps -------------------------------- | E(kin)+E(total)=-14.866 E(kin)=28.880 temperature=785.582 | | Etotal =-43.746 grad(E)=29.017 E(BOND)=2.002 E(ANGL)=17.623 | | E(DIHE)=3.528 E(IMPR)=12.272 E(VDW )=2.270 E(ELEC)=-81.442 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 10 steps ----------------------------- | E(kin)+E(total)=-14.951 E(kin)=31.053 temperature=844.687 | | Etotal =-46.004 grad(E)=27.315 E(BOND)=2.002 E(ANGL)=17.834 | | E(DIHE)=3.579 E(IMPR)=11.832 E(VDW )=-0.716 E(ELEC)=-80.535 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10 steps ----------------------- | E(kin)+E(total)=0.227 E(kin)=3.051 temperature=82.980 | | Etotal =3.249 grad(E)=1.857 E(BOND)=0.000 E(ANGL)=1.440 | | E(DIHE)=0.470 E(IMPR)=1.352 E(VDW )=1.594 E(ELEC)=1.846 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 20 steps ----------------------------- | E(kin)+E(total)=-14.955 E(kin)=31.463 temperature=855.841 | | Etotal =-46.418 grad(E)=27.586 E(BOND)=2.002 E(ANGL)=17.512 | | E(DIHE)=3.730 E(IMPR)=10.640 E(VDW )=-1.298 E(ELEC)=-79.005 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 20 steps ----------------------- | E(kin)+E(total)=0.275 E(kin)=4.762 temperature=129.534 | | Etotal =5.011 grad(E)=3.255 E(BOND)=0.000 E(ANGL)=2.547 | | E(DIHE)=0.417 E(IMPR)=3.554 E(VDW )=1.300 E(ELEC)=2.130 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- 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>write coor end REMARK FILENAME="stdout" REMARK TRYPTOPHAN BUILT AND MINIMIZED WITH SD 50 STEPS, ABNR 500 STEP, REMARK AND CG 50 STEPS REMARK EPS=R POTENTIAL REMARK DATE:11-Jun-07 15:22:18 created by user: schwitrs ATOM 1 HT1 TRP 1 0.970 1.169 -1.896 1.00 0.00 TRYP ATOM 2 HT2 TRP 1 1.457 -0.513 -1.242 1.00 0.00 TRYP ATOM 3 N TRP 1 0.917 0.374 -1.223 1.00 0.00 TRYP ATOM 4 HT3 TRP 1 -0.046 0.003 -1.108 1.00 0.00 TRYP ATOM 5 CA TRP 1 1.413 1.054 0.010 1.00 0.00 TRYP ATOM 6 CB TRP 1 2.681 1.890 -0.153 1.00 0.00 TRYP ATOM 7 CG TRP 1 3.882 1.020 -0.541 1.00 0.00 TRYP ATOM 8 CD2 TRP 1 4.136 0.370 -1.707 1.00 0.00 TRYP ATOM 9 CE2 TRP 1 5.401 -0.100 -1.602 1.00 0.00 TRYP ATOM 10 CE3 TRP 1 3.643 0.615 -2.965 1.00 0.00 TRYP ATOM 11 CD1 TRP 1 4.985 0.895 0.268 1.00 0.00 TRYP ATOM 12 NE1 TRP 1 5.879 0.204 -0.412 1.00 0.00 TRYP ATOM 13 HE1 TRP 1 6.799 0.047 -0.117 1.00 0.00 TRYP ATOM 14 CZ2 TRP 1 6.088 -0.654 -2.651 1.00 0.00 TRYP ATOM 15 CZ3 TRP 1 4.411 0.187 -4.038 1.00 0.00 TRYP ATOM 16 CH2 TRP 1 5.697 -0.349 -3.949 1.00 0.00 TRYP ATOM 17 C TRP 1 0.320 2.104 0.234 1.00 0.00 TRYP ATOM 18 OT1 TRP 1 -0.293 2.462 -0.761 1.00 0.00 TRYP ATOM 19 OT2 TRP 1 -0.030 2.328 1.377 1.00 0.00 TRYP END X-PLOR> X-PLOR>!!!!! section 4 { test simple restart buisness } X-PLOR>coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR>coor copy end COOR: selected main coordinates copied to comp X-PLOR>shake SHAKE> reset SHAKE> reference=coordinates SHAKE> bond ( not bynumber 10:16 ) ( all ) SELRPN: 12 atoms have been selected out of 19 SELRPN: 19 atoms have been selected out of 19 SHKSET: reference = coordinates SHAKE>end X-PLOR>cons CONS> fix=( bynumber 10:16 ) SELRPN: 7 atoms have been selected out of 19 CONS> interaction=( not bynumber 10:16 )=( all ) SELRPN: 12 atoms have been selected out of 19 SELRPN: 19 atoms have been selected out of 19 CONS>end X-PLOR> X-PLOR>set seed=311 end X-PLOR>dynamics verlet DYNAmics> NSTEP=100 TIMESTEP=0.002 DYNAmics> NTRFRQ=0 DYNAmics> iasvel=maxwell FIRSTT=1250.0 NPRINT=1 DYNAmics> IPRFRQ=10 IHTFRQ=0 IEQFRQ=0 NSAVC=2 NSAVV=2 DYNAmics> trajectory=crd.dat velocity=vel.dat savefile=save.dat ISVFRQ=100 DYNAmics>end ASSFIL: file /home/schwitrs/xplor/test/crd.dat opened. ASSFIL: file /home/schwitrs/xplor/test/vel.dat opened. DYNAMC: number of degrees of freedom= 21 ASSVEL: velocities assigned at 1250.0000 K, SEED= 311.000000 ASSVEL: maxwell distribution SHAKEA: coordinates SHAKEd in 1 iterations. MAKINB: mode 5 found 65 exclusions, 19 interactions(1-4) and 46 GB exclusions HBONDS: allocating space for 4 h-bond interactions. HBONDS: 2 distance exclusions and 5 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=0.216 E(kin)=61.706 temperature=2957.318 | | Etotal =-61.490 grad(E)=13.008 E(BOND)=1.729 E(ANGL)=4.963 | | E(DIHE)=3.599 E(IMPR)=6.918 E(VDW )=-2.060 E(ELEC)=-76.640 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 54 iterations. SHAKEA: coordinates SHAKEd in 68 iterations. --------------- step= 1 at 0.00200 ps -------------------------------- | E(kin)+E(total)=-15.016 E(kin)=42.206 temperature=2022.758 | | Etotal =-57.222 grad(E)=17.726 E(BOND)=1.729 E(ANGL)=8.831 | | E(DIHE)=3.516 E(IMPR)=8.169 E(VDW )=-1.697 E(ELEC)=-77.771 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- WRITEC: CORD sets starting from step 2 are written every 2 steps WRITEC: where 12 atoms are "free" SHAKEA: coordinates SHAKEd in 58 iterations. --------------- step= 2 at 0.00400 ps -------------------------------- | E(kin)+E(total)=-14.401 E(kin)=33.808 temperature=1620.297 | | Etotal =-48.209 grad(E)=23.872 E(BOND)=1.729 E(ANGL)=16.689 | | E(DIHE)=3.400 E(IMPR)=10.104 E(VDW )=-1.217 E(ELEC)=-78.914 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- WRITEC: VELD sets starting from step 2 are written every 2 steps WRITEC: where 12 atoms are "free" SHAKEA: coordinates SHAKEd in 46 iterations. --------------- step= 3 at 0.00600 ps -------------------------------- | E(kin)+E(total)=-14.234 E(kin)=28.667 temperature=1373.884 | | Etotal =-42.900 grad(E)=26.505 E(BOND)=1.729 E(ANGL)=21.047 | | E(DIHE)=3.339 E(IMPR)=11.231 E(VDW )=-0.590 E(ELEC)=-79.657 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 63 iterations. --------------- step= 4 at 0.00800 ps -------------------------------- | E(kin)+E(total)=-14.567 E(kin)=29.296 temperature=1404.020 | | Etotal =-43.862 grad(E)=25.643 E(BOND)=1.729 E(ANGL)=19.828 | | E(DIHE)=3.329 E(IMPR)=10.928 E(VDW )=0.163 E(ELEC)=-79.839 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 68 iterations. --------------- step= 5 at 0.01000 ps -------------------------------- | E(kin)+E(total)=-14.886 E(kin)=31.592 temperature=1514.057 | | Etotal =-46.478 grad(E)=24.264 E(BOND)=1.729 E(ANGL)=17.465 | | E(DIHE)=3.278 E(IMPR)=9.876 E(VDW )=0.779 E(ELEC)=-79.604 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 67 iterations. --------------- step= 6 at 0.01200 ps -------------------------------- | E(kin)+E(total)=-14.854 E(kin)=31.337 temperature=1501.878 | | Etotal =-46.191 grad(E)=25.011 E(BOND)=1.729 E(ANGL)=17.973 | | E(DIHE)=3.139 E(IMPR)=9.303 E(VDW )=0.843 E(ELEC)=-79.178 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 55 iterations. --------------- step= 7 at 0.01400 ps -------------------------------- | E(kin)+E(total)=-14.587 E(kin)=28.941 temperature=1387.045 | | Etotal =-43.529 grad(E)=27.060 E(BOND)=1.729 E(ANGL)=20.347 | | E(DIHE)=2.957 E(IMPR)=9.669 E(VDW )=0.446 E(ELEC)=-78.676 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- HBONDS: allocating space for 4 h-bond interactions. HBONDS: 2 distance exclusions and 5 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present SHAKEA: coordinates SHAKEd in 47 iterations. --------------- step= 8 at 0.01600 ps -------------------------------- | E(kin)+E(total)=-14.488 E(kin)=27.797 temperature=1332.200 | | Etotal =-42.285 grad(E)=27.910 E(BOND)=1.729 E(ANGL)=21.012 | | E(DIHE)=2.773 E(IMPR)=10.316 E(VDW )=-0.004 E(ELEC)=-78.111 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 47 iterations. --------------- step= 9 at 0.01800 ps -------------------------------- | E(kin)+E(total)=-14.637 E(kin)=29.396 temperature=1408.848 | | Etotal =-44.033 grad(E)=26.783 E(BOND)=1.729 E(ANGL)=19.299 | | E(DIHE)=2.552 E(IMPR)=10.338 E(VDW )=-0.386 E(ELEC)=-77.565 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 58 iterations. --------------- step= 10 at 0.02000 ps -------------------------------- | E(kin)+E(total)=-14.748 E(kin)=32.170 temperature=1541.766 | | Etotal =-46.918 grad(E)=24.643 E(BOND)=1.729 E(ANGL)=17.618 | | E(DIHE)=2.259 E(IMPR)=9.490 E(VDW )=-0.723 E(ELEC)=-77.291 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 10 steps ----------------------------- | E(kin)+E(total)=-14.642 E(kin)=31.521 temperature=1510.675 | | Etotal =-46.163 grad(E)=24.942 E(BOND)=1.729 E(ANGL)=18.011 | | E(DIHE)=3.054 E(IMPR)=9.942 E(VDW )=-0.239 E(ELEC)=-78.661 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10 steps ----------------------- | E(kin)+E(total)=0.227 E(kin)=3.975 temperature=190.498 | | Etotal =4.119 grad(E)=2.709 E(BOND)=0.000 E(ANGL)=3.393 | | E(DIHE)=0.390 E(IMPR)=0.824 E(VDW )=0.797 E(ELEC)=0.882 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- HBONDS: allocating space for 4 h-bond interactions. HBONDS: 2 distance exclusions and 5 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present SHAKEA: coordinates SHAKEd in 67 iterations. --------------- step= 11 at 0.02200 ps -------------------------------- | E(kin)+E(total)=-14.794 E(kin)=34.404 temperature=1648.825 | | Etotal =-49.198 grad(E)=22.476 E(BOND)=1.729 E(ANGL)=17.202 | | E(DIHE)=1.960 E(IMPR)=8.472 E(VDW )=-1.019 E(ELEC)=-77.541 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 67 iterations. --------------- step= 12 at 0.02400 ps -------------------------------- | E(kin)+E(total)=-14.845 E(kin)=35.095 temperature=1681.941 | | Etotal =-49.940 grad(E)=21.777 E(BOND)=1.729 E(ANGL)=17.873 | | E(DIHE)=1.730 E(IMPR)=8.326 E(VDW )=-1.241 E(ELEC)=-78.357 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 62 iterations. --------------- step= 13 at 0.02600 ps -------------------------------- | E(kin)+E(total)=-14.775 E(kin)=33.520 temperature=1606.489 | | Etotal =-48.295 grad(E)=24.034 E(BOND)=1.729 E(ANGL)=19.988 | | E(DIHE)=1.540 E(IMPR)=9.270 E(VDW )=-1.327 E(ELEC)=-79.494 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 58 iterations. --------------- step= 14 at 0.02800 ps -------------------------------- | E(kin)+E(total)=-14.556 E(kin)=30.706 temperature=1471.620 | | Etotal =-45.262 grad(E)=27.608 E(BOND)=1.729 E(ANGL)=23.056 | | E(DIHE)=1.333 E(IMPR)=10.365 E(VDW )=-1.221 E(ELEC)=-80.523 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- HBONDS: allocating space for 4 h-bond interactions. HBONDS: 2 distance exclusions and 5 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present SHAKEA: coordinates SHAKEd in 65 iterations. --------------- step= 15 at 0.03000 ps -------------------------------- | E(kin)+E(total)=-14.466 E(kin)=29.510 temperature=1414.315 | | Etotal =-43.976 grad(E)=29.228 E(BOND)=1.729 E(ANGL)=24.664 | | E(DIHE)=1.078 E(IMPR)=10.502 E(VDW )=-0.896 E(ELEC)=-81.053 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 46 iterations. --------------- step= 16 at 0.03200 ps -------------------------------- | E(kin)+E(total)=-14.714 E(kin)=30.871 temperature=1479.523 | | Etotal =-45.585 grad(E)=27.476 E(BOND)=1.729 E(ANGL)=23.804 | | E(DIHE)=0.789 E(IMPR)=9.384 E(VDW )=-0.319 E(ELEC)=-80.973 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 70 iterations. --------------- step= 17 at 0.03400 ps -------------------------------- | E(kin)+E(total)=-14.917 E(kin)=31.880 temperature=1527.860 | | Etotal =-46.796 grad(E)=24.365 E(BOND)=1.729 E(ANGL)=23.213 | | E(DIHE)=0.565 E(IMPR)=7.768 E(VDW )=0.421 E(ELEC)=-80.493 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 78 iterations. --------------- step= 18 at 0.03600 ps -------------------------------- | E(kin)+E(total)=-14.727 E(kin)=30.477 temperature=1460.662 | | Etotal =-45.205 grad(E)=23.328 E(BOND)=1.729 E(ANGL)=24.640 | | E(DIHE)=0.533 E(IMPR)=6.944 E(VDW )=0.864 E(ELEC)=-79.914 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- HBONDS: allocating space for 4 h-bond interactions. HBONDS: 2 distance exclusions and 5 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present SHAKEA: coordinates SHAKEd in 77 iterations. --------------- step= 19 at 0.03800 ps -------------------------------- | E(kin)+E(total)=-14.483 E(kin)=28.996 temperature=1389.673 | | Etotal =-43.480 grad(E)=24.512 E(BOND)=1.729 E(ANGL)=25.247 | | E(DIHE)=0.686 E(IMPR)=7.504 E(VDW )=0.719 E(ELEC)=-79.364 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 61 iterations. --------------- step= 20 at 0.04000 ps -------------------------------- | E(kin)+E(total)=-14.550 E(kin)=30.231 temperature=1448.853 | | Etotal =-44.781 grad(E)=25.290 E(BOND)=1.729 E(ANGL)=22.325 | | E(DIHE)=0.935 E(IMPR)=8.603 E(VDW )=0.447 E(ELEC)=-78.820 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 10 steps ----------------------------- | E(kin)+E(total)=-14.683 E(kin)=31.569 temperature=1512.976 | | Etotal =-46.252 grad(E)=25.009 E(BOND)=1.729 E(ANGL)=22.201 | | E(DIHE)=1.115 E(IMPR)=8.714 E(VDW )=-0.357 E(ELEC)=-79.653 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10 steps ----------------------- | E(kin)+E(total)=0.150 E(kin)=1.986 temperature=95.177 | | Etotal =2.105 grad(E)=2.281 E(BOND)=0.000 E(ANGL)=2.725 | | E(DIHE)=0.478 E(IMPR)=1.113 E(VDW )=0.843 E(ELEC)=1.104 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 20 steps ----------------------------- | E(kin)+E(total)=-14.662 E(kin)=31.545 temperature=1511.826 | | Etotal =-46.207 grad(E)=24.975 E(BOND)=1.729 E(ANGL)=20.106 | | E(DIHE)=2.085 E(IMPR)=9.328 E(VDW )=-0.298 E(ELEC)=-79.157 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 20 steps ----------------------- | E(kin)+E(total)=0.193 E(kin)=3.142 temperature=150.583 | | Etotal =3.271 grad(E)=2.504 E(BOND)=0.000 E(ANGL)=3.723 | | E(DIHE)=1.063 E(IMPR)=1.156 E(VDW )=0.822 E(ELEC)=1.115 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 41 iterations. --------------- step= 21 at 0.04200 ps -------------------------------- | E(kin)+E(total)=-14.773 E(kin)=33.256 temperature=1593.849 | | Etotal =-48.029 grad(E)=24.270 E(BOND)=1.729 E(ANGL)=17.846 | | E(DIHE)=1.265 E(IMPR)=8.983 E(VDW )=0.498 E(ELEC)=-78.351 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 55 iterations. --------------- step= 22 at 0.04400 ps -------------------------------- | E(kin)+E(total)=-14.858 E(kin)=35.083 temperature=1681.374 | | Etotal =-49.941 grad(E)=21.948 E(BOND)=1.729 E(ANGL)=15.582 | | E(DIHE)=1.716 E(IMPR)=8.338 E(VDW )=0.866 E(ELEC)=-78.171 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- HBONDS: allocating space for 4 h-bond interactions. HBONDS: 2 distance exclusions and 4 angle exclusions HBONDS: 0 fixed h-bonds, currently 2 h-bonds present SHAKEA: coordinates SHAKEd in 67 iterations. --------------- step= 23 at 0.04600 ps -------------------------------- | E(kin)+E(total)=-14.811 E(kin)=34.147 temperature=1636.549 | | Etotal =-48.959 grad(E)=19.814 E(BOND)=1.729 E(ANGL)=16.484 | | E(DIHE)=2.294 E(IMPR)=7.529 E(VDW )=1.430 E(ELEC)=-78.425 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 62 iterations. --------------- step= 24 at 0.04800 ps -------------------------------- | E(kin)+E(total)=-14.644 E(kin)=31.161 temperature=1493.413 | | Etotal =-45.805 grad(E)=20.007 E(BOND)=1.729 E(ANGL)=18.718 | | E(DIHE)=2.940 E(IMPR)=7.689 E(VDW )=2.144 E(ELEC)=-79.024 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 49 iterations. --------------- step= 25 at 0.05000 ps -------------------------------- | E(kin)+E(total)=-14.461 E(kin)=28.626 temperature=1371.922 | | Etotal =-43.087 grad(E)=22.548 E(BOND)=1.729 E(ANGL)=19.517 | | E(DIHE)=3.560 E(IMPR)=8.946 E(VDW )=2.862 E(ELEC)=-79.701 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 51 iterations. --------------- step= 26 at 0.05200 ps -------------------------------- | E(kin)+E(total)=-14.557 E(kin)=28.753 temperature=1378.031 | | Etotal =-43.311 grad(E)=24.920 E(BOND)=1.729 E(ANGL)=17.720 | | E(DIHE)=4.110 E(IMPR)=10.234 E(VDW )=3.117 E(ELEC)=-80.220 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 52 iterations. --------------- step= 27 at 0.05400 ps -------------------------------- | E(kin)+E(total)=-14.845 E(kin)=30.236 temperature=1449.069 | | Etotal =-45.080 grad(E)=25.841 E(BOND)=1.729 E(ANGL)=16.150 | | E(DIHE)=4.560 E(IMPR)=10.376 E(VDW )=2.633 E(ELEC)=-80.529 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- HBONDS: allocating space for 5 h-bond interactions. HBONDS: 2 distance exclusions and 4 angle exclusions HBONDS: 0 fixed h-bonds, currently 2 h-bonds present SHAKEA: coordinates SHAKEd in 37 iterations. --------------- step= 28 at 0.05600 ps -------------------------------- | E(kin)+E(total)=-14.860 E(kin)=29.669 temperature=1421.911 | | Etotal =-44.529 grad(E)=25.960 E(BOND)=1.729 E(ANGL)=18.611 | | E(DIHE)=4.850 E(IMPR)=9.137 E(VDW )=1.801 E(ELEC)=-80.657 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 52 iterations. --------------- step= 29 at 0.05800 ps -------------------------------- | E(kin)+E(total)=-14.599 E(kin)=26.776 temperature=1283.260 | | Etotal =-41.374 grad(E)=26.058 E(BOND)=1.729 E(ANGL)=23.963 | | E(DIHE)=4.989 E(IMPR)=7.427 E(VDW )=1.031 E(ELEC)=-80.513 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 57 iterations. --------------- step= 30 at 0.06000 ps -------------------------------- | E(kin)+E(total)=-14.457 E(kin)=24.780 temperature=1187.628 | | Etotal =-39.237 grad(E)=26.162 E(BOND)=1.729 E(ANGL)=26.881 | | E(DIHE)=5.068 E(IMPR)=6.614 E(VDW )=0.380 E(ELEC)=-79.910 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 10 steps ----------------------------- | E(kin)+E(total)=-14.686 E(kin)=30.249 temperature=1449.701 | | Etotal =-44.935 grad(E)=23.753 E(BOND)=1.729 E(ANGL)=19.147 | | E(DIHE)=3.535 E(IMPR)=8.527 E(VDW )=1.676 E(ELEC)=-79.550 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10 steps ----------------------- | E(kin)+E(total)=0.154 E(kin)=3.092 temperature=148.195 | | Etotal =3.209 grad(E)=2.371 E(BOND)=0.000 E(ANGL)=3.408 | | E(DIHE)=1.339 E(IMPR)=1.170 E(VDW )=0.940 E(ELEC)=0.927 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 30 steps ----------------------------- | E(kin)+E(total)=-14.670 E(kin)=31.113 temperature=1491.117 | | Etotal =-45.783 grad(E)=24.568 E(BOND)=1.729 E(ANGL)=19.786 | | E(DIHE)=2.568 E(IMPR)=9.061 E(VDW )=0.360 E(ELEC)=-79.288 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 30 steps ----------------------- | E(kin)+E(total)=0.181 E(kin)=3.185 temperature=152.628 | | Etotal =3.305 grad(E)=2.527 E(BOND)=0.000 E(ANGL)=3.649 | | E(DIHE)=1.349 E(IMPR)=1.221 E(VDW )=1.269 E(ELEC)=1.072 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 56 iterations. --------------- step= 31 at 0.06200 ps -------------------------------- | E(kin)+E(total)=-14.558 E(kin)=25.734 temperature=1233.346 | | Etotal =-40.292 grad(E)=26.367 E(BOND)=1.729 E(ANGL)=24.591 | | E(DIHE)=5.150 E(IMPR)=7.274 E(VDW )=-0.231 E(ELEC)=-78.805 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 56 iterations. --------------- step= 32 at 0.06400 ps -------------------------------- | E(kin)+E(total)=-14.712 E(kin)=28.398 temperature=1361.025 | | Etotal =-43.110 grad(E)=26.664 E(BOND)=1.729 E(ANGL)=19.623 | | E(DIHE)=5.214 E(IMPR)=8.568 E(VDW )=-0.811 E(ELEC)=-77.434 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 56 iterations. --------------- step= 33 at 0.06600 ps -------------------------------- | E(kin)+E(total)=-14.764 E(kin)=30.588 temperature=1465.939 | | Etotal =-45.351 grad(E)=26.096 E(BOND)=1.729 E(ANGL)=16.115 | | E(DIHE)=5.195 E(IMPR)=9.098 E(VDW )=-1.317 E(ELEC)=-76.171 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 65 iterations. --------------- step= 34 at 0.06800 ps -------------------------------- | E(kin)+E(total)=-14.708 E(kin)=31.461 temperature=1507.821 | | Etotal =-46.169 grad(E)=23.921 E(BOND)=1.729 E(ANGL)=15.765 | | E(DIHE)=5.071 E(IMPR)=8.285 E(VDW )=-1.733 E(ELEC)=-75.286 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 71 iterations. --------------- step= 35 at 0.07000 ps -------------------------------- | E(kin)+E(total)=-14.579 E(kin)=31.851 temperature=1526.511 | | Etotal =-46.431 grad(E)=21.222 E(BOND)=1.729 E(ANGL)=16.901 | | E(DIHE)=4.925 E(IMPR)=6.923 E(VDW )=-2.073 E(ELEC)=-74.836 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- HBONDS: allocating space for 5 h-bond interactions. HBONDS: 2 distance exclusions and 5 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present SHAKEA: coordinates SHAKEd in 76 iterations. --------------- step= 36 at 0.07200 ps -------------------------------- | E(kin)+E(total)=-14.514 E(kin)=33.545 temperature=1607.660 | | Etotal =-48.059 grad(E)=20.047 E(BOND)=1.729 E(ANGL)=16.108 | | E(DIHE)=4.850 E(IMPR)=6.370 E(VDW )=-2.366 E(ELEC)=-74.751 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 63 iterations. --------------- step= 37 at 0.07400 ps -------------------------------- | E(kin)+E(total)=-14.720 E(kin)=37.084 temperature=1777.289 | | Etotal =-51.804 grad(E)=20.524 E(BOND)=1.729 E(ANGL)=12.272 | | E(DIHE)=4.819 E(IMPR)=7.006 E(VDW )=-2.633 E(ELEC)=-74.997 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 40 iterations. --------------- step= 38 at 0.07600 ps -------------------------------- | E(kin)+E(total)=-15.046 E(kin)=39.685 temperature=1901.951 | | Etotal =-54.731 grad(E)=21.372 E(BOND)=1.729 E(ANGL)=9.516 | | E(DIHE)=4.689 E(IMPR)=7.845 E(VDW )=-2.867 E(ELEC)=-75.643 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- HBONDS: allocating space for 4 h-bond interactions. HBONDS: 2 distance exclusions and 5 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present SHAKEA: coordinates SHAKEd in 47 iterations. --------------- step= 39 at 0.07800 ps -------------------------------- | E(kin)+E(total)=-14.971 E(kin)=37.864 temperature=1814.693 | | Etotal =-52.835 grad(E)=22.438 E(BOND)=1.729 E(ANGL)=13.028 | | E(DIHE)=4.403 E(IMPR)=7.738 E(VDW )=-3.042 E(ELEC)=-76.691 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 64 iterations. --------------- step= 40 at 0.08000 ps -------------------------------- | E(kin)+E(total)=-14.515 E(kin)=32.879 temperature=1575.778 | | Etotal =-47.394 grad(E)=23.525 E(BOND)=1.729 E(ANGL)=21.275 | | E(DIHE)=4.075 E(IMPR)=6.532 E(VDW )=-3.134 E(ELEC)=-77.872 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 10 steps ----------------------------- | E(kin)+E(total)=-14.709 E(kin)=32.909 temperature=1577.201 | | Etotal =-47.618 grad(E)=23.218 E(BOND)=1.729 E(ANGL)=16.519 | | E(DIHE)=4.839 E(IMPR)=7.564 E(VDW )=-2.021 E(ELEC)=-76.249 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10 steps ----------------------- | E(kin)+E(total)=0.173 E(kin)=4.108 temperature=196.866 | | Etotal =4.222 grad(E)=2.366 E(BOND)=0.000 E(ANGL)=4.216 | | E(DIHE)=0.350 E(IMPR)=0.853 E(VDW )=0.935 E(ELEC)=1.337 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 40 steps ----------------------------- | E(kin)+E(total)=-14.680 E(kin)=31.562 temperature=1512.638 | | Etotal =-46.242 grad(E)=24.230 E(BOND)=1.729 E(ANGL)=18.970 | | E(DIHE)=3.136 E(IMPR)=8.687 E(VDW )=-0.235 E(ELEC)=-78.528 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 40 steps ----------------------- | E(kin)+E(total)=0.180 E(kin)=3.526 temperature=168.967 | | Etotal =3.644 grad(E)=2.556 E(BOND)=0.000 E(ANGL)=4.053 | | E(DIHE)=1.537 E(IMPR)=1.311 E(VDW )=1.578 E(ELEC)=1.744 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 70 iterations. --------------- step= 41 at 0.08200 ps -------------------------------- | E(kin)+E(total)=-14.325 E(kin)=30.196 temperature=1447.185 | | Etotal =-44.521 grad(E)=23.408 E(BOND)=1.729 E(ANGL)=26.535 | | E(DIHE)=3.777 E(IMPR)=5.302 E(VDW )=-3.153 E(ELEC)=-78.710 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 69 iterations. --------------- step= 42 at 0.08400 ps -------------------------------- | E(kin)+E(total)=-14.623 E(kin)=32.351 temperature=1550.438 | | Etotal =-46.974 grad(E)=22.024 E(BOND)=1.729 E(ANGL)=24.431 | | E(DIHE)=3.445 E(IMPR)=5.451 E(VDW )=-3.154 E(ELEC)=-78.876 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 55 iterations. --------------- step= 43 at 0.08600 ps -------------------------------- | E(kin)+E(total)=-14.997 E(kin)=35.568 temperature=1704.610 | | Etotal =-50.565 grad(E)=21.206 E(BOND)=1.729 E(ANGL)=19.108 | | E(DIHE)=3.014 E(IMPR)=7.190 E(VDW )=-3.168 E(ELEC)=-78.438 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 57 iterations. --------------- step= 44 at 0.08800 ps -------------------------------- | E(kin)+E(total)=-14.984 E(kin)=34.863 temperature=1670.821 | | Etotal =-49.847 grad(E)=21.876 E(BOND)=1.729 E(ANGL)=17.541 | | E(DIHE)=2.546 E(IMPR)=9.301 E(VDW )=-3.198 E(ELEC)=-77.766 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- HBONDS: allocating space for 4 h-bond interactions. HBONDS: 1 distance exclusions and 6 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present SHAKEA: coordinates SHAKEd in 58 iterations. --------------- step= 45 at 0.09000 ps -------------------------------- | E(kin)+E(total)=-14.561 E(kin)=30.500 temperature=1461.757 | | Etotal =-45.062 grad(E)=22.599 E(BOND)=1.729 E(ANGL)=21.013 | | E(DIHE)=2.205 E(IMPR)=10.495 E(VDW )=-3.257 E(ELEC)=-77.246 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 22 iterations. --------------- step= 46 at 0.09200 ps -------------------------------- | E(kin)+E(total)=-14.269 E(kin)=27.963 temperature=1340.136 | | Etotal =-42.232 grad(E)=21.675 E(BOND)=1.729 E(ANGL)=23.940 | | E(DIHE)=2.045 E(IMPR)=10.500 E(VDW )=-3.354 E(ELEC)=-77.092 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 63 iterations. --------------- step= 47 at 0.09400 ps -------------------------------- | E(kin)+E(total)=-14.580 E(kin)=30.801 temperature=1476.175 | | Etotal =-45.381 grad(E)=19.145 E(BOND)=1.729 E(ANGL)=21.530 | | E(DIHE)=1.986 E(IMPR)=10.192 E(VDW )=-3.454 E(ELEC)=-77.363 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 68 iterations. --------------- step= 48 at 0.09600 ps -------------------------------- | E(kin)+E(total)=-15.156 E(kin)=34.922 temperature=1673.651 | | Etotal =-50.078 grad(E)=18.130 E(BOND)=1.729 E(ANGL)=16.831 | | E(DIHE)=2.058 E(IMPR)=10.863 E(VDW )=-3.507 E(ELEC)=-78.052 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- HBONDS: allocating space for 4 h-bond interactions. HBONDS: 1 distance exclusions and 5 angle exclusions HBONDS: 0 fixed h-bonds, currently 2 h-bonds present SHAKEA: coordinates SHAKEd in 57 iterations. --------------- step= 49 at 0.09800 ps -------------------------------- | E(kin)+E(total)=-15.187 E(kin)=33.257 temperature=1593.859 | | Etotal =-48.444 grad(E)=21.752 E(BOND)=1.729 E(ANGL)=17.091 | | E(DIHE)=2.343 E(IMPR)=12.885 E(VDW )=-3.452 E(ELEC)=-79.040 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 27 iterations. --------------- step= 50 at 0.10000 ps -------------------------------- | E(kin)+E(total)=-14.601 E(kin)=25.403 temperature=1217.473 | | Etotal =-40.004 grad(E)=27.123 E(BOND)=1.729 E(ANGL)=23.548 | | E(DIHE)=2.756 E(IMPR)=15.222 E(VDW )=-3.217 E(ELEC)=-80.042 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 10 steps ----------------------------- | E(kin)+E(total)=-14.728 E(kin)=31.582 temperature=1513.611 | | Etotal =-46.311 grad(E)=21.894 E(BOND)=1.729 E(ANGL)=21.157 | | E(DIHE)=2.618 E(IMPR)=9.740 E(VDW )=-3.291 E(ELEC)=-78.263 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10 steps ----------------------- | E(kin)+E(total)=0.313 E(kin)=3.101 temperature=148.627 | | Etotal =3.344 grad(E)=2.289 E(BOND)=0.000 E(ANGL)=3.252 | | E(DIHE)=0.591 E(IMPR)=2.955 E(VDW )=0.131 E(ELEC)=0.888 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14.690 E(kin)=31.566 temperature=1512.833 | | Etotal =-46.256 grad(E)=23.763 E(BOND)=1.729 E(ANGL)=19.407 | | E(DIHE)=3.032 E(IMPR)=8.898 E(VDW )=-0.846 E(ELEC)=-78.475 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=0.215 E(kin)=3.445 temperature=165.100 | | Etotal =3.586 grad(E)=2.673 E(BOND)=0.000 E(ANGL)=4.003 | | E(DIHE)=1.415 E(IMPR)=1.817 E(VDW )=1.868 E(ELEC)=1.613 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 49 iterations. --------------- step= 51 at 0.10200 ps -------------------------------- | E(kin)+E(total)=-14.169 E(kin)=18.607 temperature=891.758 | | Etotal =-32.776 grad(E)=29.820 E(BOND)=1.729 E(ANGL)=29.315 | | E(DIHE)=3.194 E(IMPR)=16.558 E(VDW )=-2.832 E(ELEC)=-80.740 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 17 iterations. --------------- step= 52 at 0.10400 ps -------------------------------- | E(kin)+E(total)=-14.437 E(kin)=18.365 temperature=880.137 | | Etotal =-32.802 grad(E)=28.463 E(BOND)=1.729 E(ANGL)=28.822 | | E(DIHE)=3.659 E(IMPR)=16.535 E(VDW )=-2.518 E(ELEC)=-81.029 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 56 iterations. --------------- step= 53 at 0.10600 ps -------------------------------- | E(kin)+E(total)=-14.927 E(kin)=21.589 temperature=1034.677 | | Etotal =-36.516 grad(E)=25.755 E(BOND)=1.729 E(ANGL)=25.128 | | E(DIHE)=4.143 E(IMPR)=15.953 E(VDW )=-2.467 E(ELEC)=-81.002 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 62 iterations. --------------- step= 54 at 0.10800 ps -------------------------------- | E(kin)+E(total)=-14.941 E(kin)=22.142 temperature=1061.177 | | Etotal =-37.083 grad(E)=25.500 E(BOND)=1.729 E(ANGL)=24.077 | | E(DIHE)=4.546 E(IMPR)=15.978 E(VDW )=-2.629 E(ELEC)=-80.785 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- HBONDS: allocating space for 5 h-bond interactions. HBONDS: 1 distance exclusions and 6 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present SHAKEA: coordinates SHAKEd in 56 iterations. --------------- step= 55 at 0.11000 ps -------------------------------- | E(kin)+E(total)=-14.559 E(kin)=19.530 temperature=935.979 | | Etotal =-34.089 grad(E)=27.165 E(BOND)=1.729 E(ANGL)=25.757 | | E(DIHE)=4.775 E(IMPR)=16.938 E(VDW )=-2.837 E(ELEC)=-80.451 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 45 iterations. --------------- step= 56 at 0.11200 ps -------------------------------- | E(kin)+E(total)=-14.337 E(kin)=18.430 temperature=883.284 | | Etotal =-32.767 grad(E)=27.571 E(BOND)=1.729 E(ANGL)=25.704 | | E(DIHE)=4.865 E(IMPR)=17.953 E(VDW )=-2.997 E(ELEC)=-80.021 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 42 iterations. --------------- step= 57 at 0.11400 ps -------------------------------- | E(kin)+E(total)=-14.504 E(kin)=21.825 temperature=1045.987 | | Etotal =-36.329 grad(E)=25.187 E(BOND)=1.729 E(ANGL)=21.757 | | E(DIHE)=4.943 E(IMPR)=17.868 E(VDW )=-3.098 E(ELEC)=-79.529 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 61 iterations. --------------- step= 58 at 0.11600 ps -------------------------------- | E(kin)+E(total)=-14.801 E(kin)=27.694 temperature=1327.252 | | Etotal =-42.494 grad(E)=20.677 E(BOND)=1.729 E(ANGL)=16.560 | | E(DIHE)=5.084 E(IMPR)=16.383 E(VDW )=-3.151 E(ELEC)=-79.100 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- HBONDS: allocating space for 4 h-bond interactions. HBONDS: 1 distance exclusions and 5 angle exclusions HBONDS: 0 fixed h-bonds, currently 2 h-bonds present SHAKEA: coordinates SHAKEd in 71 iterations. --------------- step= 59 at 0.11800 ps -------------------------------- | E(kin)+E(total)=-14.940 E(kin)=32.079 temperature=1537.434 | | Etotal =-47.019 grad(E)=16.286 E(BOND)=1.729 E(ANGL)=13.750 | | E(DIHE)=5.214 E(IMPR)=14.347 E(VDW )=-3.153 E(ELEC)=-78.906 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 72 iterations. --------------- step= 60 at 0.12000 ps -------------------------------- | E(kin)+E(total)=-14.884 E(kin)=32.883 temperature=1575.937 | | Etotal =-47.766 grad(E)=15.525 E(BOND)=1.729 E(ANGL)=14.396 | | E(DIHE)=5.212 E(IMPR)=13.012 E(VDW )=-3.074 E(ELEC)=-79.042 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 10 steps ----------------------------- | E(kin)+E(total)=-14.650 E(kin)=23.314 temperature=1117.362 | | Etotal =-37.964 grad(E)=24.195 E(BOND)=1.729 E(ANGL)=22.527 | | E(DIHE)=4.564 E(IMPR)=16.153 E(VDW )=-2.876 E(ELEC)=-80.060 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10 steps ----------------------- | E(kin)+E(total)=0.270 E(kin)=5.282 temperature=253.132 | | Etotal =5.475 grad(E)=4.747 E(BOND)=0.000 E(ANGL)=5.429 | | E(DIHE)=0.653 E(IMPR)=1.427 E(VDW )=0.248 E(ELEC)=0.809 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 60 steps ----------------------------- | E(kin)+E(total)=-14.683 E(kin)=30.191 temperature=1446.921 | | Etotal =-44.874 grad(E)=23.835 E(BOND)=1.729 E(ANGL)=19.927 | | E(DIHE)=3.287 E(IMPR)=10.107 E(VDW )=-1.185 E(ELEC)=-78.739 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 60 steps ----------------------- | E(kin)+E(total)=0.225 E(kin)=4.899 temperature=234.768 | | Etotal =5.026 grad(E)=3.120 E(BOND)=0.000 E(ANGL)=4.429 | | E(DIHE)=1.437 E(IMPR)=3.225 E(VDW )=1.868 E(ELEC)=1.621 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 70 iterations. --------------- step= 61 at 0.12200 ps -------------------------------- | E(kin)+E(total)=-14.687 E(kin)=30.720 temperature=1472.274 | | Etotal =-45.407 grad(E)=19.215 E(BOND)=1.729 E(ANGL)=17.311 | | E(DIHE)=5.135 E(IMPR)=12.702 E(VDW )=-2.849 E(ELEC)=-79.434 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 68 iterations. --------------- step= 62 at 0.12400 ps -------------------------------- | E(kin)+E(total)=-14.487 E(kin)=28.148 temperature=1349.037 | | Etotal =-42.635 grad(E)=23.348 E(BOND)=1.729 E(ANGL)=20.334 | | E(DIHE)=5.150 E(IMPR)=12.451 E(VDW )=-2.414 E(ELEC)=-79.885 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- HBONDS: allocating space for 5 h-bond interactions. HBONDS: 1 distance exclusions and 5 angle exclusions HBONDS: 0 fixed h-bonds, currently 2 h-bonds present SHAKEA: coordinates SHAKEd in 67 iterations. --------------- step= 63 at 0.12600 ps -------------------------------- | E(kin)+E(total)=-14.474 E(kin)=27.813 temperature=1332.943 | | Etotal =-42.287 grad(E)=24.753 E(BOND)=1.729 E(ANGL)=21.465 | | E(DIHE)=5.342 E(IMPR)=11.197 E(VDW )=-1.842 E(ELEC)=-80.178 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 72 iterations. --------------- step= 64 at 0.12800 ps -------------------------------- | E(kin)+E(total)=-14.705 E(kin)=29.761 temperature=1426.345 | | Etotal =-44.467 grad(E)=22.826 E(BOND)=1.729 E(ANGL)=20.779 | | E(DIHE)=5.666 E(IMPR)=8.943 E(VDW )=-1.412 E(ELEC)=-80.170 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 77 iterations. --------------- step= 65 at 0.13000 ps -------------------------------- | E(kin)+E(total)=-14.861 E(kin)=31.087 temperature=1489.882 | | Etotal =-45.948 grad(E)=20.030 E(BOND)=1.729 E(ANGL)=20.702 | | E(DIHE)=5.986 E(IMPR)=6.813 E(VDW )=-1.318 E(ELEC)=-79.861 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 72 iterations. --------------- step= 66 at 0.13200 ps -------------------------------- | E(kin)+E(total)=-14.655 E(kin)=30.120 temperature=1443.535 | | Etotal =-44.775 grad(E)=20.129 E(BOND)=1.729 E(ANGL)=22.157 | | E(DIHE)=6.188 E(IMPR)=6.016 E(VDW )=-1.474 E(ELEC)=-79.391 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 67 iterations. --------------- step= 67 at 0.13400 ps -------------------------------- | E(kin)+E(total)=-14.420 E(kin)=29.429 temperature=1410.423 | | Etotal =-43.849 grad(E)=22.428 E(BOND)=1.729 E(ANGL)=22.229 | | E(DIHE)=6.287 E(IMPR)=6.603 E(VDW )=-1.770 E(ELEC)=-78.926 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 62 iterations. --------------- step= 68 at 0.13600 ps -------------------------------- | E(kin)+E(total)=-14.567 E(kin)=31.764 temperature=1522.327 | | Etotal =-46.331 grad(E)=23.591 E(BOND)=1.729 E(ANGL)=18.702 | | E(DIHE)=6.370 E(IMPR)=7.484 E(VDW )=-2.065 E(ELEC)=-78.550 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 62 iterations. --------------- step= 69 at 0.13800 ps -------------------------------- | E(kin)+E(total)=-14.891 E(kin)=35.256 temperature=1689.687 | | Etotal =-50.147 grad(E)=22.670 E(BOND)=1.729 E(ANGL)=14.536 | | E(DIHE)=6.452 E(IMPR)=7.643 E(VDW )=-2.204 E(ELEC)=-78.303 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 71 iterations. --------------- step= 70 at 0.14000 ps -------------------------------- | E(kin)+E(total)=-14.951 E(kin)=35.777 temperature=1714.669 | | Etotal =-50.729 grad(E)=20.973 E(BOND)=1.729 E(ANGL)=14.378 | | E(DIHE)=6.468 E(IMPR)=7.102 E(VDW )=-2.156 E(ELEC)=-78.249 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 10 steps ----------------------------- | E(kin)+E(total)=-14.670 E(kin)=30.988 temperature=1485.112 | | Etotal =-45.657 grad(E)=21.996 E(BOND)=1.729 E(ANGL)=19.259 | | E(DIHE)=5.904 E(IMPR)=8.695 E(VDW )=-1.950 E(ELEC)=-79.295 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10 steps ----------------------- | E(kin)+E(total)=0.176 E(kin)=2.543 temperature=121.882 | | Etotal =2.691 grad(E)=1.716 E(BOND)=0.000 E(ANGL)=2.791 | | E(DIHE)=0.510 E(IMPR)=2.381 E(VDW )=0.459 E(ELEC)=0.708 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 70 steps ----------------------------- | E(kin)+E(total)=-14.681 E(kin)=30.305 temperature=1452.377 | | Etotal =-44.986 grad(E)=23.572 E(BOND)=1.729 E(ANGL)=19.832 | | E(DIHE)=3.661 E(IMPR)=9.905 E(VDW )=-1.294 E(ELEC)=-78.819 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 70 steps ----------------------- | E(kin)+E(total)=0.219 E(kin)=4.644 temperature=222.583 | | Etotal =4.771 grad(E)=3.030 E(BOND)=0.000 E(ANGL)=4.241 | | E(DIHE)=1.627 E(IMPR)=3.157 E(VDW )=1.759 E(ELEC)=1.536 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 71 iterations. --------------- step= 71 at 0.14200 ps -------------------------------- | E(kin)+E(total)=-14.724 E(kin)=32.323 temperature=1549.110 | | Etotal =-47.046 grad(E)=20.519 E(BOND)=1.729 E(ANGL)=18.480 | | E(DIHE)=6.363 E(IMPR)=6.813 E(VDW )=-1.946 E(ELEC)=-78.486 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- HBONDS: allocating space for 5 h-bond interactions. HBONDS: 1 distance exclusions and 6 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present SHAKEA: coordinates SHAKEd in 64 iterations. --------------- step= 72 at 0.14400 ps -------------------------------- | E(kin)+E(total)=-14.488 E(kin)=27.734 temperature=1329.197 | | Etotal =-42.222 grad(E)=22.246 E(BOND)=1.729 E(ANGL)=23.071 | | E(DIHE)=6.120 E(IMPR)=7.531 E(VDW )=-1.586 E(ELEC)=-79.087 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 56 iterations. --------------- step= 73 at 0.14600 ps -------------------------------- | E(kin)+E(total)=-14.444 E(kin)=25.214 temperature=1208.406 | | Etotal =-39.658 grad(E)=24.933 E(BOND)=1.729 E(ANGL)=25.143 | | E(DIHE)=5.756 E(IMPR)=8.851 E(VDW )=-1.072 E(ELEC)=-80.065 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 40 iterations. --------------- step= 74 at 0.14800 ps -------------------------------- | E(kin)+E(total)=-14.566 E(kin)=25.481 temperature=1221.219 | | Etotal =-40.047 grad(E)=26.951 E(BOND)=1.729 E(ANGL)=25.003 | | E(DIHE)=5.323 E(IMPR)=9.646 E(VDW )=-0.436 E(ELEC)=-81.311 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 50 iterations. --------------- step= 75 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-14.664 E(kin)=27.113 temperature=1299.395 | | Etotal =-41.777 grad(E)=27.588 E(BOND)=1.729 E(ANGL)=24.834 | | E(DIHE)=4.878 E(IMPR)=9.157 E(VDW )=0.180 E(ELEC)=-82.554 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 68 iterations. --------------- step= 76 at 0.15200 ps -------------------------------- | E(kin)+E(total)=-14.695 E(kin)=28.798 temperature=1380.160 | | Etotal =-43.493 grad(E)=26.658 E(BOND)=1.729 E(ANGL)=25.509 | | E(DIHE)=4.458 E(IMPR)=7.642 E(VDW )=0.588 E(ELEC)=-83.418 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- HBONDS: allocating space for 4 h-bond interactions. HBONDS: 2 distance exclusions and 5 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present SHAKEA: coordinates SHAKEd in 67 iterations. --------------- step= 77 at 0.15400 ps -------------------------------- | E(kin)+E(total)=-14.751 E(kin)=30.019 temperature=1438.703 | | Etotal =-44.771 grad(E)=24.778 E(BOND)=1.729 E(ANGL)=25.906 | | E(DIHE)=4.063 E(IMPR)=6.269 E(VDW )=0.834 E(ELEC)=-83.571 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 72 iterations. --------------- step= 78 at 0.15600 ps -------------------------------- | E(kin)+E(total)=-14.776 E(kin)=30.280 temperature=1451.194 | | Etotal =-45.056 grad(E)=23.720 E(BOND)=1.729 E(ANGL)=25.075 | | E(DIHE)=3.666 E(IMPR)=6.173 E(VDW )=1.145 E(ELEC)=-82.844 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 65 iterations. --------------- step= 79 at 0.15800 ps -------------------------------- | E(kin)+E(total)=-14.722 E(kin)=29.456 temperature=1411.710 | | Etotal =-44.178 grad(E)=24.142 E(BOND)=1.729 E(ANGL)=23.281 | | E(DIHE)=3.289 E(IMPR)=7.286 E(VDW )=1.562 E(ELEC)=-81.324 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 55 iterations. --------------- step= 80 at 0.16000 ps -------------------------------- | E(kin)+E(total)=-14.651 E(kin)=28.159 temperature=1349.547 | | Etotal =-42.810 grad(E)=24.719 E(BOND)=1.729 E(ANGL)=21.473 | | E(DIHE)=3.016 E(IMPR)=8.421 E(VDW )=1.939 E(ELEC)=-79.388 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 10 steps ----------------------------- | E(kin)+E(total)=-14.648 E(kin)=28.458 temperature=1363.864 | | Etotal =-43.106 grad(E)=24.625 E(BOND)=1.729 E(ANGL)=23.777 | | E(DIHE)=4.693 E(IMPR)=7.779 E(VDW )=0.121 E(ELEC)=-81.205 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10 steps ----------------------- | E(kin)+E(total)=0.107 E(kin)=2.088 temperature=100.088 | | Etotal =2.174 grad(E)=2.050 E(BOND)=0.000 E(ANGL)=2.187 | | E(DIHE)=1.126 E(IMPR)=1.143 E(VDW )=1.268 E(ELEC)=1.775 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 80 steps ----------------------------- | E(kin)+E(total)=-14.677 E(kin)=30.074 temperature=1441.313 | | Etotal =-44.751 grad(E)=23.704 E(BOND)=1.729 E(ANGL)=20.325 | | E(DIHE)=3.790 E(IMPR)=9.639 E(VDW )=-1.117 E(ELEC)=-79.117 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 80 steps ----------------------- | E(kin)+E(total)=0.209 E(kin)=4.449 temperature=213.212 | | Etotal =4.571 grad(E)=2.946 E(BOND)=0.000 E(ANGL)=4.247 | | E(DIHE)=1.609 E(IMPR)=3.063 E(VDW )=1.768 E(ELEC)=1.756 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- HBONDS: allocating space for 4 h-bond interactions. HBONDS: 0 distance exclusions and 7 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present SHAKEA: coordinates SHAKEd in 53 iterations. --------------- step= 81 at 0.16200 ps -------------------------------- | E(kin)+E(total)=-14.614 E(kin)=27.071 temperature=1297.404 | | Etotal =-41.685 grad(E)=24.185 E(BOND)=1.729 E(ANGL)=20.504 | | E(DIHE)=2.887 E(IMPR)=8.540 E(VDW )=2.169 E(ELEC)=-77.514 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 70 iterations. --------------- step= 82 at 0.16400 ps -------------------------------- | E(kin)+E(total)=-14.623 E(kin)=26.439 temperature=1267.137 | | Etotal =-41.062 grad(E)=22.353 E(BOND)=1.729 E(ANGL)=20.532 | | E(DIHE)=2.865 E(IMPR)=7.683 E(VDW )=2.196 E(ELEC)=-76.068 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 79 iterations. --------------- step= 83 at 0.16600 ps -------------------------------- | E(kin)+E(total)=-14.630 E(kin)=26.196 temperature=1255.458 | | Etotal =-40.826 grad(E)=20.624 E(BOND)=1.729 E(ANGL)=20.914 | | E(DIHE)=2.897 E(IMPR)=6.909 E(VDW )=1.953 E(ELEC)=-75.228 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 81 iterations. --------------- step= 84 at 0.16800 ps -------------------------------- | E(kin)+E(total)=-14.581 E(kin)=26.500 temperature=1270.050 | | Etotal =-41.081 grad(E)=21.092 E(BOND)=1.729 E(ANGL)=20.520 | | E(DIHE)=2.968 E(IMPR)=7.309 E(VDW )=1.423 E(ELEC)=-75.030 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 68 iterations. --------------- step= 85 at 0.17000 ps -------------------------------- | E(kin)+E(total)=-14.578 E(kin)=27.886 temperature=1336.441 | | Etotal =-42.464 grad(E)=23.313 E(BOND)=1.729 E(ANGL)=18.710 | | E(DIHE)=3.110 E(IMPR)=8.720 E(VDW )=0.708 E(ELEC)=-75.441 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- HBONDS: allocating space for 4 h-bond interactions. HBONDS: 0 distance exclusions and 8 angle exclusions HBONDS: 0 fixed h-bonds, currently 0 h-bonds present SHAKEA: coordinates SHAKEd in 53 iterations. --------------- step= 86 at 0.17200 ps -------------------------------- | E(kin)+E(total)=-14.755 E(kin)=30.059 temperature=1440.626 | | Etotal =-44.814 grad(E)=24.973 E(BOND)=1.729 E(ANGL)=16.582 | | E(DIHE)=3.377 E(IMPR)=9.895 E(VDW )=-0.012 E(ELEC)=-76.385 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 45 iterations. --------------- step= 87 at 0.17400 ps -------------------------------- | E(kin)+E(total)=-14.962 E(kin)=30.927 temperature=1482.194 | | Etotal =-45.889 grad(E)=25.251 E(BOND)=1.729 E(ANGL)=16.767 | | E(DIHE)=3.766 E(IMPR)=10.001 E(VDW )=-0.460 E(ELEC)=-77.691 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 61 iterations. --------------- step= 88 at 0.17600 ps -------------------------------- | E(kin)+E(total)=-14.976 E(kin)=28.097 temperature=1346.573 | | Etotal =-43.073 grad(E)=25.244 E(BOND)=1.729 E(ANGL)=20.553 | | E(DIHE)=4.215 E(IMPR)=9.421 E(VDW )=-0.017 E(ELEC)=-78.974 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- HBONDS: allocating space for 8 h-bond interactions. HBONDS: 0 distance exclusions and 6 angle exclusions HBONDS: 0 fixed h-bonds, currently 2 h-bonds present SHAKEA: coordinates SHAKEd in 60 iterations. --------------- step= 89 at 0.17800 ps -------------------------------- | E(kin)+E(total)=-14.572 E(kin)=22.170 temperature=1062.532 | | Etotal =-36.742 grad(E)=26.781 E(BOND)=1.729 E(ANGL)=25.168 | | E(DIHE)=4.665 E(IMPR)=9.313 E(VDW )=2.041 E(ELEC)=-79.658 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 52 iterations. --------------- step= 90 at 0.18000 ps -------------------------------- | E(kin)+E(total)=-14.246 E(kin)=19.317 temperature=925.785 | | Etotal =-33.563 grad(E)=28.433 E(BOND)=1.729 E(ANGL)=25.382 | | E(DIHE)=5.077 E(IMPR)=10.375 E(VDW )=3.116 E(ELEC)=-79.241 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 10 steps ----------------------------- | E(kin)+E(total)=-14.654 E(kin)=26.466 temperature=1268.420 | | Etotal =-41.120 grad(E)=24.225 E(BOND)=1.729 E(ANGL)=20.563 | | E(DIHE)=3.583 E(IMPR)=8.817 E(VDW )=1.312 E(ELEC)=-77.123 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10 steps ----------------------- | E(kin)+E(total)=0.199 E(kin)=3.279 temperature=157.127 | | Etotal =3.445 grad(E)=2.324 E(BOND)=0.000 E(ANGL)=2.797 | | E(DIHE)=0.771 E(IMPR)=1.135 E(VDW )=1.129 E(ELEC)=1.651 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 90 steps ----------------------------- | E(kin)+E(total)=-14.674 E(kin)=29.673 temperature=1422.103 | | Etotal =-44.347 grad(E)=23.762 E(BOND)=1.729 E(ANGL)=20.351 | | E(DIHE)=3.767 E(IMPR)=9.548 E(VDW )=-0.847 E(ELEC)=-78.895 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 90 steps ----------------------- | E(kin)+E(total)=0.208 E(kin)=4.480 temperature=214.718 | | Etotal =4.604 grad(E)=2.888 E(BOND)=0.000 E(ANGL)=4.112 | | E(DIHE)=1.540 E(IMPR)=2.924 E(VDW )=1.872 E(ELEC)=1.853 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 48 iterations. --------------- step= 91 at 0.18200 ps -------------------------------- | E(kin)+E(total)=-14.902 E(kin)=22.260 temperature=1066.830 | | Etotal =-37.161 grad(E)=27.712 E(BOND)=1.729 E(ANGL)=20.791 | | E(DIHE)=5.440 E(IMPR)=12.037 E(VDW )=0.586 E(ELEC)=-77.745 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 57 iterations. --------------- step= 92 at 0.18400 ps -------------------------------- | E(kin)+E(total)=-14.957 E(kin)=24.166 temperature=1158.201 | | Etotal =-39.124 grad(E)=27.433 E(BOND)=1.729 E(ANGL)=17.702 | | E(DIHE)=5.750 E(IMPR)=13.077 E(VDW )=-1.575 E(ELEC)=-75.807 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 55 iterations. --------------- step= 93 at 0.18600 ps -------------------------------- | E(kin)+E(total)=-14.621 E(kin)=22.767 temperature=1091.123 | | Etotal =-37.388 grad(E)=26.744 E(BOND)=1.729 E(ANGL)=18.604 | | E(DIHE)=5.973 E(IMPR)=12.775 E(VDW )=-2.401 E(ELEC)=-74.069 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 37 iterations. --------------- step= 94 at 0.18800 ps -------------------------------- | E(kin)+E(total)=-14.413 E(kin)=21.912 temperature=1050.172 | | Etotal =-36.326 grad(E)=24.673 E(BOND)=1.729 E(ANGL)=19.895 | | E(DIHE)=6.109 E(IMPR)=11.511 E(VDW )=-2.726 E(ELEC)=-72.844 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- HBONDS: allocating space for 5 h-bond interactions. HBONDS: 1 distance exclusions and 7 angle exclusions HBONDS: 0 fixed h-bonds, currently 0 h-bonds present SHAKEA: coordinates SHAKEd in 56 iterations. --------------- step= 95 at 0.19000 ps -------------------------------- | E(kin)+E(total)=-14.572 E(kin)=24.242 temperature=1161.812 | | Etotal =-38.814 grad(E)=22.179 E(BOND)=1.729 E(ANGL)=17.864 | | E(DIHE)=6.199 E(IMPR)=10.513 E(VDW )=-2.935 E(ELEC)=-72.185 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 58 iterations. --------------- step= 96 at 0.19200 ps -------------------------------- | E(kin)+E(total)=-14.902 E(kin)=27.754 temperature=1330.142 | | Etotal =-42.656 grad(E)=21.370 E(BOND)=1.729 E(ANGL)=13.692 | | E(DIHE)=6.258 E(IMPR)=10.833 E(VDW )=-3.120 E(ELEC)=-72.048 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 52 iterations. --------------- step= 97 at 0.19400 ps -------------------------------- | E(kin)+E(total)=-14.994 E(kin)=28.332 temperature=1357.839 | | Etotal =-43.326 grad(E)=23.279 E(BOND)=1.729 E(ANGL)=12.035 | | E(DIHE)=6.249 E(IMPR)=12.285 E(VDW )=-3.287 E(ELEC)=-72.338 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 32 iterations. --------------- step= 98 at 0.19600 ps -------------------------------- | E(kin)+E(total)=-14.683 E(kin)=24.994 temperature=1197.873 | | Etotal =-39.677 grad(E)=26.406 E(BOND)=1.729 E(ANGL)=15.120 | | E(DIHE)=6.170 E(IMPR)=13.595 E(VDW )=-3.421 E(ELEC)=-72.870 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 47 iterations. --------------- step= 99 at 0.19800 ps -------------------------------- | E(kin)+E(total)=-14.302 E(kin)=21.830 temperature=1046.236 | | Etotal =-36.132 grad(E)=27.882 E(BOND)=1.729 E(ANGL)=19.294 | | E(DIHE)=6.096 E(IMPR)=13.653 E(VDW )=-3.508 E(ELEC)=-73.395 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 66 iterations. --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14.467 E(kin)=23.230 temperature=1113.324 | | Etotal =-37.697 grad(E)=25.672 E(BOND)=1.729 E(ANGL)=19.297 | | E(DIHE)=6.085 E(IMPR)=12.487 E(VDW )=-3.561 E(ELEC)=-73.733 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 10 steps ----------------------------- | E(kin)+E(total)=-14.681 E(kin)=24.149 temperature=1157.355 | | Etotal =-38.830 grad(E)=25.335 E(BOND)=1.729 E(ANGL)=17.430 | | E(DIHE)=6.033 E(IMPR)=12.277 E(VDW )=-2.595 E(ELEC)=-73.703 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10 steps ----------------------- | E(kin)+E(total)=0.234 E(kin)=2.189 temperature=104.913 | | Etotal =2.353 grad(E)=2.239 E(BOND)=0.000 E(ANGL)=2.727 | | E(DIHE)=0.243 E(IMPR)=1.020 E(VDW )=1.205 E(ELEC)=1.713 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14.675 E(kin)=29.120 temperature=1395.628 | | Etotal =-43.796 grad(E)=23.919 E(BOND)=1.729 E(ANGL)=20.059 | | E(DIHE)=3.994 E(IMPR)=9.821 E(VDW )=-1.022 E(ELEC)=-78.376 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=0.210 E(kin)=4.614 temperature=221.139 | | Etotal =4.729 grad(E)=2.869 E(BOND)=0.000 E(ANGL)=4.090 | | E(DIHE)=1.614 E(IMPR)=2.910 E(VDW )=1.890 E(ELEC)=2.411 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- ASSFIL: file /home/schwitrs/xplor/test/save.dat opened. WRIDYN: RESTart file was written at step 100 DCNTRL: restart file written at step= 100 CENMAS: Information about center of free masses position [A] : 2.23331 1.76123 0.13844 velocity [A/ps] : 1.12944 5.43912 -0.18350 ang. mom. [amu A/ps] : 766.65663 970.69485 620.15962 kin. ener. [Kcal/mol] : 4.58230 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR>open crd.dat access=append end close crd.dat disp=delete end ASSFIL: file /home/schwitrs/xplor/test/crd.dat opened. X-PLOR>open vel.dat access=append end close vel.dat disp=delete end ASSFIL: file /home/schwitrs/xplor/test/vel.dat opened. X-PLOR> X-PLOR>set seed=311 end X-PLOR>dynamics verlet DYNAmics> restart=save.dat ASSFIL: file /home/schwitrs/xplor/test/save.dat opened. REMARKS FILENAME="/home/schwitrs/xplor/test/save.dat" REMARKS TRYPTOPHAN BUILT AND MINIMIZED WITH SD 50 STEPS, ABNR 500 STEP, REMARKS AND CG 50 STEPS REMARKS EPS=R POTENTIAL REMARKS DATE:11-Jun-07 15:22:18 created by user: schwitrs READYN: dynamics restart file was read. Current step= 100 DYNAmics> NSTEP=100 TIMESTEP=0.002 DYNAmics> NTRFRQ=0 iasvel=maxwell FIRSTT=1250.0 NPRINT=1 DYNAmics> IPRFRQ=10 IHTFRQ=0 IEQFRQ=0 NSAVC=2 NSAVV=2 DYNAmics> trajectory=crd2.dat velocity=vel2.dat DYNAmics> ? DCNTRL: Langevin-Verlet-integrator NSTEp= 100 TIMEstep= 0.0020000 ps DCNTRL-statistics: IPRFrq= 10 DCNTRL-save-options: NSAVC= 2 NSAVV= 2 ISVFrq= 0 NPRInt= 1 DCNTRL-V-assignment: FIRStt= 1250.000 IASVel=MAXW DCNTRL-V-scaling: ISCFrq= 0 HEAT= 1.0000 ISCVel= 0 DCNTRL-CM-options: NTRFrq= 0 DCNTRL-heating: IHTFrq= 0 FINAlt= 298.00 IASOrs= 0 TEMInc= 5.00 DCNTRL-equilibration: IEQFrq= 0 ICHEcw= 0 TWINdh= 5.000 TWINdl= -5.000 DCNTRL-langevin: ILBFrq= 0 TBATh= 298.000 RBUF= 0.000 ORIGin=( 0.000000 0.000000 0.000000 ) Verlet algorithm is used. DYNAmics>end ASSFIL: file /home/schwitrs/xplor/test/crd2.dat opened. ASSFIL: file /home/schwitrs/xplor/test/vel2.dat opened. DYNAMC: number of degrees of freedom= 21 ------------------------------------------------------------------------------- DYNLNG: energies from restart file: | Etotal =-37.697 grad(E)=25.672 E(BOND)=1.729 E(ANGL)=19.297 | | E(DIHE)=6.085 E(IMPR)=12.487 E(VDW )=-3.561 E(ELEC)=-73.733 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- DYNLNG: no initialization; re-evaluated energies: | Etotal =-37.697 grad(E)=25.672 E(BOND)=1.729 E(ANGL)=19.297 | | E(DIHE)=6.085 E(IMPR)=12.487 E(VDW )=-3.561 E(ELEC)=-73.733 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 70 iterations. --------------- step= 101 at 0.20200 ps -------------------------------- | E(kin)+E(total)=-14.906 E(kin)=27.294 temperature=1308.097 | | Etotal =-42.200 grad(E)=21.995 E(BOND)=1.729 E(ANGL)=16.229 | | E(DIHE)=6.107 E(IMPR)=11.189 E(VDW )=-3.605 E(ELEC)=-73.848 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- WRITEC: CORD sets starting from step 102 are written every 2 steps WRITEC: where 12 atoms are "free" SHAKEA: coordinates SHAKEd in 67 iterations. --------------- step= 102 at 0.20400 ps -------------------------------- | E(kin)+E(total)=-14.892 E(kin)=28.920 temperature=1386.032 | | Etotal =-43.812 grad(E)=21.552 E(BOND)=1.729 E(ANGL)=14.977 | | E(DIHE)=6.082 E(IMPR)=10.801 E(VDW )=-3.661 E(ELEC)=-73.740 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- WRITEC: VELD sets starting from step 102 are written every 2 steps WRITEC: where 12 atoms are "free" SHAKEA: coordinates SHAKEd in 58 iterations. --------------- step= 103 at 0.20600 ps -------------------------------- | E(kin)+E(total)=-14.528 E(kin)=28.022 temperature=1342.998 | | Etotal =-42.550 grad(E)=23.503 E(BOND)=1.729 E(ANGL)=15.675 | | E(DIHE)=6.003 E(IMPR)=11.168 E(VDW )=-3.732 E(ELEC)=-73.393 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 54 iterations. --------------- step= 104 at 0.20800 ps -------------------------------- | E(kin)+E(total)=-14.468 E(kin)=28.719 temperature=1376.387 | | Etotal =-43.187 grad(E)=23.472 E(BOND)=1.729 E(ANGL)=14.527 | | E(DIHE)=5.954 E(IMPR)=11.212 E(VDW )=-3.799 E(ELEC)=-72.809 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- HBONDS: allocating space for 8 h-bond interactions. HBONDS: 1 distance exclusions and 5 angle exclusions HBONDS: 0 fixed h-bonds, currently 2 h-bonds present SHAKEA: coordinates SHAKEd in 71 iterations. --------------- step= 105 at 0.21000 ps -------------------------------- | E(kin)+E(total)=-14.845 E(kin)=31.617 temperature=1515.264 | | Etotal =-46.462 grad(E)=20.023 E(BOND)=1.729 E(ANGL)=11.567 | | E(DIHE)=6.003 E(IMPR)=10.174 E(VDW )=-3.845 E(ELEC)=-72.090 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 79 iterations. --------------- step= 106 at 0.21200 ps -------------------------------- | E(kin)+E(total)=-15.007 E(kin)=32.499 temperature=1557.524 | | Etotal =-47.506 grad(E)=16.105 E(BOND)=1.729 E(ANGL)=11.477 | | E(DIHE)=6.120 E(IMPR)=8.509 E(VDW )=-3.867 E(ELEC)=-71.473 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 82 iterations. --------------- step= 107 at 0.21400 ps -------------------------------- | E(kin)+E(total)=-14.773 E(kin)=29.416 temperature=1409.777 | | Etotal =-44.189 grad(E)=15.834 E(BOND)=1.729 E(ANGL)=15.225 | | E(DIHE)=6.242 E(IMPR)=7.689 E(VDW )=-3.865 E(ELEC)=-71.208 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 76 iterations. --------------- step= 108 at 0.21600 ps -------------------------------- | E(kin)+E(total)=-14.560 E(kin)=25.172 temperature=1206.371 | | Etotal =-39.732 grad(E)=18.897 E(BOND)=1.729 E(ANGL)=18.767 | | E(DIHE)=6.368 E(IMPR)=8.646 E(VDW )=-3.817 E(ELEC)=-71.425 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 67 iterations. --------------- step= 109 at 0.21800 ps -------------------------------- | E(kin)+E(total)=-14.535 E(kin)=22.623 temperature=1084.249 | | Etotal =-37.158 grad(E)=22.643 E(BOND)=1.729 E(ANGL)=19.772 | | E(DIHE)=6.562 E(IMPR)=10.543 E(VDW )=-3.671 E(ELEC)=-72.094 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 58 iterations. --------------- step= 110 at 0.22000 ps -------------------------------- | E(kin)+E(total)=-14.566 E(kin)=22.317 temperature=1069.573 | | Etotal =-36.883 grad(E)=25.419 E(BOND)=1.729 E(ANGL)=19.102 | | E(DIHE)=6.869 E(IMPR)=11.825 E(VDW )=-3.356 E(ELEC)=-73.052 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 10 steps ----------------------------- | E(kin)+E(total)=-14.708 E(kin)=27.660 temperature=1325.627 | | Etotal =-42.368 grad(E)=20.944 E(BOND)=1.729 E(ANGL)=15.732 | | E(DIHE)=6.231 E(IMPR)=10.176 E(VDW )=-3.722 E(ELEC)=-72.513 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10 steps ----------------------- | E(kin)+E(total)=0.187 E(kin)=3.244 temperature=155.468 | | Etotal =3.369 grad(E)=3.031 E(BOND)=0.000 E(ANGL)=2.736 | | E(DIHE)=0.277 E(IMPR)=1.328 E(VDW )=0.150 E(ELEC)=0.936 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 110 steps ----------------------------- | E(kin)+E(total)=-14.678 E(kin)=28.988 temperature=1389.264 | | Etotal =-43.666 grad(E)=23.649 E(BOND)=1.729 E(ANGL)=19.666 | | E(DIHE)=4.197 E(IMPR)=9.853 E(VDW )=-1.267 E(ELEC)=-77.843 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 110 steps ----------------------- | E(kin)+E(total)=0.209 E(kin)=4.526 temperature=216.931 | | Etotal =4.640 grad(E)=3.008 E(BOND)=0.000 E(ANGL)=4.176 | | E(DIHE)=1.670 E(IMPR)=2.805 E(VDW )=1.963 E(ELEC)=2.864 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 62 iterations. --------------- step= 111 at 0.22200 ps -------------------------------- | E(kin)+E(total)=-14.729 E(kin)=23.411 temperature=1121.996 | | Etotal =-38.140 grad(E)=25.986 E(BOND)=1.729 E(ANGL)=18.099 | | E(DIHE)=7.255 E(IMPR)=11.715 E(VDW )=-2.881 E(ELEC)=-74.057 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 69 iterations. --------------- step= 112 at 0.22400 ps -------------------------------- | E(kin)+E(total)=-14.923 E(kin)=23.492 temperature=1125.893 | | Etotal =-38.415 grad(E)=24.951 E(BOND)=1.729 E(ANGL)=18.958 | | E(DIHE)=7.607 E(IMPR)=10.662 E(VDW )=-2.511 E(ELEC)=-74.860 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 70 iterations. --------------- step= 113 at 0.22600 ps -------------------------------- | E(kin)+E(total)=-14.781 E(kin)=20.454 temperature=980.277 | | Etotal =-35.235 grad(E)=24.979 E(BOND)=1.729 E(ANGL)=23.233 | | E(DIHE)=7.827 E(IMPR)=9.842 E(VDW )=-2.548 E(ELEC)=-75.317 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 65 iterations. --------------- step= 114 at 0.22800 ps -------------------------------- | E(kin)+E(total)=-14.400 E(kin)=16.441 temperature=787.939 | | Etotal =-30.841 grad(E)=26.746 E(BOND)=1.729 E(ANGL)=27.821 | | E(DIHE)=7.943 E(IMPR)=9.970 E(VDW )=-2.856 E(ELEC)=-75.449 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 58 iterations. --------------- step= 115 at 0.23000 ps -------------------------------- | E(kin)+E(total)=-14.331 E(kin)=16.222 temperature=777.464 | | Etotal =-30.553 grad(E)=27.719 E(BOND)=1.729 E(ANGL)=27.611 | | E(DIHE)=8.053 E(IMPR)=10.552 E(VDW )=-3.143 E(ELEC)=-75.354 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 48 iterations. --------------- step= 116 at 0.23200 ps -------------------------------- | E(kin)+E(total)=-14.707 E(kin)=20.472 temperature=981.143 | | Etotal =-35.179 grad(E)=26.203 E(BOND)=1.729 E(ANGL)=22.683 | | E(DIHE)=8.197 E(IMPR)=10.636 E(VDW )=-3.301 E(ELEC)=-75.123 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 49 iterations. --------------- step= 117 at 0.23400 ps -------------------------------- | E(kin)+E(total)=-14.958 E(kin)=24.513 temperature=1174.815 | | Etotal =-39.471 grad(E)=23.385 E(BOND)=1.729 E(ANGL)=18.712 | | E(DIHE)=8.321 E(IMPR)=9.976 E(VDW )=-3.308 E(ELEC)=-74.901 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 49 iterations. --------------- step= 118 at 0.23600 ps -------------------------------- | E(kin)+E(total)=-14.806 E(kin)=24.930 temperature=1194.793 | | Etotal =-39.736 grad(E)=21.241 E(BOND)=1.729 E(ANGL)=19.038 | | E(DIHE)=8.351 E(IMPR)=9.234 E(VDW )=-3.175 E(ELEC)=-74.913 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- HBONDS: allocating space for 5 h-bond interactions. HBONDS: 1 distance exclusions and 6 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present SHAKEA: coordinates SHAKEd in 46 iterations. --------------- step= 119 at 0.23800 ps -------------------------------- | E(kin)+E(total)=-14.546 E(kin)=23.321 temperature=1117.694 | | Etotal =-37.867 grad(E)=20.777 E(BOND)=1.729 E(ANGL)=21.170 | | E(DIHE)=8.282 E(IMPR)=9.258 E(VDW )=-2.930 E(ELEC)=-75.377 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 38 iterations. --------------- step= 120 at 0.24000 ps -------------------------------- | E(kin)+E(total)=-14.445 E(kin)=23.234 temperature=1113.516 | | Etotal =-37.679 grad(E)=21.872 E(BOND)=1.729 E(ANGL)=21.249 | | E(DIHE)=8.162 E(IMPR)=10.215 E(VDW )=-2.579 E(ELEC)=-76.455 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 10 steps ----------------------------- | E(kin)+E(total)=-14.663 E(kin)=21.649 temperature=1037.553 | | Etotal =-36.312 grad(E)=24.386 E(BOND)=1.729 E(ANGL)=21.858 | | E(DIHE)=8.000 E(IMPR)=10.206 E(VDW )=-2.923 E(ELEC)=-75.181 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10 steps ----------------------- | E(kin)+E(total)=0.209 E(kin)=3.003 temperature=143.913 | | Etotal =3.151 grad(E)=2.312 E(BOND)=0.000 E(ANGL)=3.353 | | E(DIHE)=0.334 E(IMPR)=0.698 E(VDW )=0.289 E(ELEC)=0.575 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 120 steps ----------------------------- | E(kin)+E(total)=-14.677 E(kin)=28.376 temperature=1359.955 | | Etotal =-43.053 grad(E)=23.710 E(BOND)=1.729 E(ANGL)=19.848 | | E(DIHE)=4.514 E(IMPR)=9.882 E(VDW )=-1.405 E(ELEC)=-77.621 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 120 steps ----------------------- | E(kin)+E(total)=0.209 E(kin)=4.863 temperature=233.051 | | Etotal =4.970 grad(E)=2.964 E(BOND)=0.000 E(ANGL)=4.158 | | E(DIHE)=1.915 E(IMPR)=2.695 E(VDW )=1.936 E(ELEC)=2.844 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 42 iterations. --------------- step= 121 at 0.24200 ps -------------------------------- | E(kin)+E(total)=-14.586 E(kin)=26.121 temperature=1251.885 | | Etotal =-40.707 grad(E)=23.164 E(BOND)=1.729 E(ANGL)=18.453 | | E(DIHE)=8.009 E(IMPR)=11.414 E(VDW )=-2.071 E(ELEC)=-78.240 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 47 iterations. --------------- step= 122 at 0.24400 ps -------------------------------- | E(kin)+E(total)=-14.870 E(kin)=29.964 temperature=1436.076 | | Etotal =-44.834 grad(E)=23.486 E(BOND)=1.729 E(ANGL)=15.615 | | E(DIHE)=7.790 E(IMPR)=11.929 E(VDW )=-1.217 E(ELEC)=-80.681 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 40 iterations. --------------- step= 123 at 0.24600 ps -------------------------------- | E(kin)+E(total)=-14.999 E(kin)=31.030 temperature=1487.145 | | Etotal =-46.029 grad(E)=22.977 E(BOND)=1.729 E(ANGL)=16.450 | | E(DIHE)=7.458 E(IMPR)=11.403 E(VDW )=0.413 E(ELEC)=-83.482 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- HBONDS: allocating space for 4 h-bond interactions. HBONDS: 0 distance exclusions and 6 angle exclusions HBONDS: 0 fixed h-bonds, currently 2 h-bonds present SHAKEA: coordinates SHAKEd in 54 iterations. --------------- step= 124 at 0.24800 ps -------------------------------- | E(kin)+E(total)=-14.769 E(kin)=27.847 temperature=1334.606 | | Etotal =-42.617 grad(E)=22.609 E(BOND)=1.729 E(ANGL)=21.308 | | E(DIHE)=7.014 E(IMPR)=10.389 E(VDW )=3.098 E(ELEC)=-86.155 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 64 iterations. --------------- step= 125 at 0.25000 ps -------------------------------- | E(kin)+E(total)=-14.435 E(kin)=23.647 temperature=1133.309 | | Etotal =-38.082 grad(E)=23.045 E(BOND)=1.729 E(ANGL)=26.340 | | E(DIHE)=6.541 E(IMPR)=10.023 E(VDW )=5.497 E(ELEC)=-88.212 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 63 iterations. --------------- step= 126 at 0.25200 ps -------------------------------- | E(kin)+E(total)=-14.468 E(kin)=22.813 temperature=1093.319 | | Etotal =-37.280 grad(E)=23.858 E(BOND)=1.729 E(ANGL)=27.434 | | E(DIHE)=6.151 E(IMPR)=11.061 E(VDW )=5.626 E(ELEC)=-89.281 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 60 iterations. --------------- step= 127 at 0.25400 ps -------------------------------- | E(kin)+E(total)=-14.718 E(kin)=25.195 temperature=1207.475 | | Etotal =-39.913 grad(E)=24.334 E(BOND)=1.729 E(ANGL)=23.839 | | E(DIHE)=5.908 E(IMPR)=13.059 E(VDW )=4.734 E(ELEC)=-89.182 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 52 iterations. --------------- step= 128 at 0.25600 ps -------------------------------- | E(kin)+E(total)=-14.876 E(kin)=27.315 temperature=1309.079 | | Etotal =-42.190 grad(E)=24.215 E(BOND)=1.729 E(ANGL)=18.911 | | E(DIHE)=5.800 E(IMPR)=14.798 E(VDW )=4.612 E(ELEC)=-88.040 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 54 iterations. --------------- step= 129 at 0.25800 ps -------------------------------- | E(kin)+E(total)=-14.777 E(kin)=26.905 temperature=1289.454 | | Etotal =-41.683 grad(E)=24.275 E(BOND)=1.729 E(ANGL)=16.450 | | E(DIHE)=5.764 E(IMPR)=15.430 E(VDW )=5.289 E(ELEC)=-86.344 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 55 iterations. --------------- step= 130 at 0.26000 ps -------------------------------- | E(kin)+E(total)=-14.563 E(kin)=25.120 temperature=1203.909 | | Etotal =-39.683 grad(E)=24.745 E(BOND)=1.729 E(ANGL)=16.377 | | E(DIHE)=5.747 E(IMPR)=15.034 E(VDW )=6.153 E(ELEC)=-84.724 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 10 steps ----------------------------- | E(kin)+E(total)=-14.706 E(kin)=26.596 temperature=1274.626 | | Etotal =-41.302 grad(E)=23.671 E(BOND)=1.729 E(ANGL)=20.118 | | E(DIHE)=6.618 E(IMPR)=12.454 E(VDW )=3.213 E(ELEC)=-85.434 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10 steps ----------------------- | E(kin)+E(total)=0.178 E(kin)=2.461 temperature=117.943 | | Etotal =2.625 grad(E)=0.677 E(BOND)=0.000 E(ANGL)=4.158 | | E(DIHE)=0.840 E(IMPR)=1.896 E(VDW )=2.892 E(ELEC)=3.512 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 130 steps ----------------------------- | E(kin)+E(total)=-14.679 E(kin)=28.239 temperature=1353.391 | | Etotal =-42.918 grad(E)=23.707 E(BOND)=1.729 E(ANGL)=19.869 | | E(DIHE)=4.676 E(IMPR)=10.080 E(VDW )=-1.050 E(ELEC)=-78.222 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 130 steps ----------------------- | E(kin)+E(total)=0.207 E(kin)=4.745 temperature=227.424 | | Etotal =4.852 grad(E)=2.854 E(BOND)=0.000 E(ANGL)=4.158 | | E(DIHE)=1.938 E(IMPR)=2.729 E(VDW )=2.370 E(ELEC)=3.571 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- HBONDS: allocating space for 5 h-bond interactions. HBONDS: 0 distance exclusions and 7 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present SHAKEA: coordinates SHAKEd in 44 iterations. --------------- step= 131 at 0.26200 ps -------------------------------- | E(kin)+E(total)=-14.516 E(kin)=24.712 temperature=1184.357 | | Etotal =-39.228 grad(E)=25.104 E(BOND)=1.729 E(ANGL)=16.046 | | E(DIHE)=5.742 E(IMPR)=14.228 E(VDW )=6.657 E(ELEC)=-83.630 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 53 iterations. --------------- step= 132 at 0.26400 ps -------------------------------- | E(kin)+E(total)=-14.643 E(kin)=26.442 temperature=1267.254 | | Etotal =-41.085 grad(E)=25.370 E(BOND)=1.729 E(ANGL)=14.667 | | E(DIHE)=5.765 E(IMPR)=13.398 E(VDW )=6.547 E(ELEC)=-83.190 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 61 iterations. --------------- step= 133 at 0.26600 ps -------------------------------- | E(kin)+E(total)=-14.741 E(kin)=28.766 temperature=1378.661 | | Etotal =-43.507 grad(E)=25.875 E(BOND)=1.729 E(ANGL)=13.743 | | E(DIHE)=5.842 E(IMPR)=12.450 E(VDW )=5.977 E(ELEC)=-83.247 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 61 iterations. --------------- step= 134 at 0.26800 ps -------------------------------- | E(kin)+E(total)=-14.828 E(kin)=30.070 temperature=1441.136 | | Etotal =-44.898 grad(E)=25.925 E(BOND)=1.729 E(ANGL)=14.218 | | E(DIHE)=5.970 E(IMPR)=11.248 E(VDW )=5.418 E(ELEC)=-83.481 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 60 iterations. --------------- step= 135 at 0.27000 ps -------------------------------- | E(kin)+E(total)=-14.900 E(kin)=29.061 temperature=1392.799 | | Etotal =-43.961 grad(E)=25.190 E(BOND)=1.729 E(ANGL)=16.455 | | E(DIHE)=6.096 E(IMPR)=10.086 E(VDW )=5.271 E(ELEC)=-83.598 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 24 iterations. --------------- step= 136 at 0.27200 ps -------------------------------- | E(kin)+E(total)=-14.749 E(kin)=25.328 temperature=1213.850 | | Etotal =-40.077 grad(E)=24.982 E(BOND)=1.729 E(ANGL)=20.567 | | E(DIHE)=6.160 E(IMPR)=9.677 E(VDW )=5.193 E(ELEC)=-83.402 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 56 iterations. --------------- step= 137 at 0.27400 ps -------------------------------- | E(kin)+E(total)=-14.512 E(kin)=21.103 temperature=1011.396 | | Etotal =-35.615 grad(E)=25.997 E(BOND)=1.729 E(ANGL)=24.355 | | E(DIHE)=6.171 E(IMPR)=10.685 E(VDW )=4.154 E(ELEC)=-82.709 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 52 iterations. --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=-14.479 E(kin)=19.532 temperature=936.101 | | Etotal =-34.012 grad(E)=27.211 E(BOND)=1.729 E(ANGL)=24.171 | | E(DIHE)=6.184 E(IMPR)=13.071 E(VDW )=2.195 E(ELEC)=-81.361 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 51 iterations. --------------- step= 139 at 0.27800 ps -------------------------------- | E(kin)+E(total)=-14.692 E(kin)=20.921 temperature=1002.672 | | Etotal =-35.614 grad(E)=27.306 E(BOND)=1.729 E(ANGL)=19.632 | | E(DIHE)=6.219 E(IMPR)=15.780 E(VDW )=0.429 E(ELEC)=-79.401 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 60 iterations. --------------- step= 140 at 0.28000 ps -------------------------------- | E(kin)+E(total)=-14.832 E(kin)=22.532 temperature=1079.881 | | Etotal =-37.364 grad(E)=26.303 E(BOND)=1.729 E(ANGL)=15.148 | | E(DIHE)=6.255 E(IMPR)=17.365 E(VDW )=-0.667 E(ELEC)=-77.195 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 10 steps ----------------------------- | E(kin)+E(total)=-14.689 E(kin)=24.847 temperature=1190.811 | | Etotal =-39.536 grad(E)=25.926 E(BOND)=1.729 E(ANGL)=17.900 | | E(DIHE)=6.040 E(IMPR)=12.799 E(VDW )=4.117 E(ELEC)=-82.121 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10 steps ----------------------- | E(kin)+E(total)=0.141 E(kin)=3.553 temperature=170.275 | | Etotal =3.645 grad(E)=0.783 E(BOND)=0.000 E(ANGL)=3.814 | | E(DIHE)=0.185 E(IMPR)=2.373 E(VDW )=2.453 E(ELEC)=2.072 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 140 steps ----------------------------- | E(kin)+E(total)=-14.680 E(kin)=27.997 temperature=1341.778 | | Etotal =-42.677 grad(E)=23.866 E(BOND)=1.729 E(ANGL)=19.728 | | E(DIHE)=4.773 E(IMPR)=10.274 E(VDW )=-0.681 E(ELEC)=-78.501 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 140 steps ----------------------- | E(kin)+E(total)=0.203 E(kin)=4.751 temperature=227.709 | | Etotal =4.855 grad(E)=2.816 E(BOND)=0.000 E(ANGL)=4.166 | | E(DIHE)=1.901 E(IMPR)=2.795 E(VDW )=2.724 E(ELEC)=3.627 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 61 iterations. --------------- step= 141 at 0.28200 ps -------------------------------- | E(kin)+E(total)=-14.697 E(kin)=22.567 temperature=1081.544 | | Etotal =-37.264 grad(E)=24.666 E(BOND)=1.729 E(ANGL)=14.255 | | E(DIHE)=6.268 E(IMPR)=17.011 E(VDW )=-1.276 E(ELEC)=-75.251 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 58 iterations. --------------- step= 142 at 0.28400 ps -------------------------------- | E(kin)+E(total)=-14.497 E(kin)=22.615 temperature=1083.835 | | Etotal =-37.112 grad(E)=22.107 E(BOND)=1.729 E(ANGL)=15.497 | | E(DIHE)=6.240 E(IMPR)=15.006 E(VDW )=-1.647 E(ELEC)=-73.938 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 51 iterations. --------------- step= 143 at 0.28600 ps -------------------------------- | E(kin)+E(total)=-14.519 E(kin)=25.193 temperature=1207.420 | | Etotal =-39.713 grad(E)=18.665 E(BOND)=1.729 E(ANGL)=15.149 | | E(DIHE)=6.184 E(IMPR)=12.505 E(VDW )=-1.909 E(ELEC)=-73.371 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 60 iterations. --------------- step= 144 at 0.28800 ps -------------------------------- | E(kin)+E(total)=-14.773 E(kin)=29.999 temperature=1437.742 | | Etotal =-44.772 grad(E)=16.247 E(BOND)=1.729 E(ANGL)=12.191 | | E(DIHE)=6.127 E(IMPR)=10.767 E(VDW )=-2.109 E(ELEC)=-73.476 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 56 iterations. --------------- step= 145 at 0.29000 ps -------------------------------- | E(kin)+E(total)=-15.013 E(kin)=33.599 temperature=1610.279 | | Etotal =-48.612 grad(E)=17.356 E(BOND)=1.729 E(ANGL)=9.692 | | E(DIHE)=6.068 E(IMPR)=10.229 E(VDW )=-2.257 E(ELEC)=-74.073 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 39 iterations. --------------- step= 146 at 0.29200 ps -------------------------------- | E(kin)+E(total)=-15.010 E(kin)=32.670 temperature=1565.757 | | Etotal =-47.680 grad(E)=20.968 E(BOND)=1.729 E(ANGL)=11.574 | | E(DIHE)=5.976 E(IMPR)=10.281 E(VDW )=-2.303 E(ELEC)=-74.937 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- HBONDS: allocating space for 4 h-bond interactions. HBONDS: 0 distance exclusions and 7 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present SHAKEA: coordinates SHAKEd in 53 iterations. --------------- step= 147 at 0.29400 ps -------------------------------- | E(kin)+E(total)=-14.719 E(kin)=27.229 temperature=1304.963 | | Etotal =-41.948 grad(E)=24.573 E(BOND)=1.729 E(ANGL)=18.364 | | E(DIHE)=5.840 E(IMPR)=10.048 E(VDW )=-2.135 E(ELEC)=-75.794 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 26 iterations. --------------- step= 148 at 0.29600 ps -------------------------------- | E(kin)+E(total)=-14.411 E(kin)=21.011 temperature=1006.955 | | Etotal =-35.421 grad(E)=26.651 E(BOND)=1.729 E(ANGL)=26.016 | | E(DIHE)=5.657 E(IMPR)=9.249 E(VDW )=-1.774 E(ELEC)=-76.299 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 60 iterations. --------------- step= 149 at 0.29800 ps -------------------------------- | E(kin)+E(total)=-14.418 E(kin)=17.975 temperature=861.469 | | Etotal =-32.393 grad(E)=26.798 E(BOND)=1.729 E(ANGL)=29.942 | | E(DIHE)=5.406 E(IMPR)=8.321 E(VDW )=-1.636 E(ELEC)=-76.155 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 66 iterations. --------------- step= 150 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-14.602 E(kin)=18.344 temperature=879.176 | | Etotal =-32.947 grad(E)=26.318 E(BOND)=1.729 E(ANGL)=29.773 | | E(DIHE)=5.055 E(IMPR)=7.855 E(VDW )=-2.037 E(ELEC)=-75.322 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 10 steps ----------------------------- | E(kin)+E(total)=-14.666 E(kin)=25.120 temperature=1203.914 | | Etotal =-39.786 grad(E)=22.435 E(BOND)=1.729 E(ANGL)=18.245 | | E(DIHE)=5.882 E(IMPR)=11.127 E(VDW )=-1.908 E(ELEC)=-74.862 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10 steps ----------------------- | E(kin)+E(total)=0.208 E(kin)=5.327 temperature=255.318 | | Etotal =5.511 grad(E)=3.768 E(BOND)=0.000 E(ANGL)=7.194 | | E(DIHE)=0.379 E(IMPR)=2.766 E(VDW )=0.308 E(ELEC)=1.029 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14.679 E(kin)=27.805 temperature=1332.587 | | Etotal =-42.484 grad(E)=23.770 E(BOND)=1.729 E(ANGL)=19.630 | | E(DIHE)=4.847 E(IMPR)=10.331 E(VDW )=-0.763 E(ELEC)=-78.258 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=0.203 E(kin)=4.845 temperature=232.214 | | Etotal =4.954 grad(E)=2.911 E(BOND)=0.000 E(ANGL)=4.448 | | E(DIHE)=1.860 E(IMPR)=2.801 E(VDW )=2.650 E(ELEC)=3.629 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 57 iterations. --------------- step= 151 at 0.30200 ps -------------------------------- | E(kin)+E(total)=-14.622 E(kin)=19.973 temperature=957.245 | | Etotal =-34.596 grad(E)=26.595 E(BOND)=1.729 E(ANGL)=27.887 | | E(DIHE)=4.595 E(IMPR)=7.871 E(VDW )=-2.645 E(ELEC)=-74.033 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 40 iterations. --------------- step= 152 at 0.30400 ps -------------------------------- | E(kin)+E(total)=-14.541 E(kin)=22.389 temperature=1073.025 | | Etotal =-36.930 grad(E)=26.588 E(BOND)=1.729 E(ANGL)=25.206 | | E(DIHE)=4.069 E(IMPR)=7.750 E(VDW )=-3.084 E(ELEC)=-72.600 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 55 iterations. --------------- step= 153 at 0.30600 ps -------------------------------- | E(kin)+E(total)=-14.646 E(kin)=26.253 temperature=1258.220 | | Etotal =-40.899 grad(E)=24.366 E(BOND)=1.729 E(ANGL)=21.475 | | E(DIHE)=3.543 E(IMPR)=6.938 E(VDW )=-3.331 E(ELEC)=-71.253 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- HBONDS: allocating space for 4 h-bond interactions. HBONDS: 0 distance exclusions and 7 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present SHAKEA: coordinates SHAKEd in 68 iterations. --------------- step= 154 at 0.30800 ps -------------------------------- | E(kin)+E(total)=-14.825 E(kin)=30.305 temperature=1452.398 | | Etotal =-45.130 grad(E)=20.223 E(BOND)=1.729 E(ANGL)=18.121 | | E(DIHE)=3.061 E(IMPR)=5.621 E(VDW )=-3.481 E(ELEC)=-70.182 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 70 iterations. --------------- step= 155 at 0.31000 ps -------------------------------- | E(kin)+E(total)=-14.788 E(kin)=32.576 temperature=1561.223 | | Etotal =-47.364 grad(E)=16.870 E(BOND)=1.729 E(ANGL)=16.739 | | E(DIHE)=2.657 E(IMPR)=4.699 E(VDW )=-3.590 E(ELEC)=-69.599 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 67 iterations. --------------- step= 156 at 0.31200 ps -------------------------------- | E(kin)+E(total)=-14.662 E(kin)=33.510 temperature=1605.984 | | Etotal =-48.172 grad(E)=16.128 E(BOND)=1.729 E(ANGL)=16.058 | | E(DIHE)=2.421 E(IMPR)=4.966 E(VDW )=-3.673 E(ELEC)=-69.672 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- HBONDS: allocating space for 4 h-bond interactions. HBONDS: 0 distance exclusions and 8 angle exclusions HBONDS: 0 fixed h-bonds, currently 0 h-bonds present SHAKEA: coordinates SHAKEd in 56 iterations. --------------- step= 157 at 0.31400 ps -------------------------------- | E(kin)+E(total)=-14.724 E(kin)=34.498 temperature=1653.353 | | Etotal =-49.222 grad(E)=17.174 E(BOND)=1.729 E(ANGL)=14.485 | | E(DIHE)=2.446 E(IMPR)=6.290 E(VDW )=-3.731 E(ELEC)=-70.441 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 34 iterations. --------------- step= 158 at 0.31600 ps -------------------------------- | E(kin)+E(total)=-14.847 E(kin)=34.817 temperature=1668.625 | | Etotal =-49.664 grad(E)=19.527 E(BOND)=1.729 E(ANGL)=13.688 | | E(DIHE)=2.681 E(IMPR)=7.752 E(VDW )=-3.744 E(ELEC)=-71.769 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 33 iterations. --------------- step= 159 at 0.31800 ps -------------------------------- | E(kin)+E(total)=-14.789 E(kin)=33.048 temperature=1583.878 | | Etotal =-47.837 grad(E)=22.672 E(BOND)=1.729 E(ANGL)=15.958 | | E(DIHE)=2.969 E(IMPR)=8.509 E(VDW )=-3.666 E(ELEC)=-73.334 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 55 iterations. --------------- step= 160 at 0.32000 ps -------------------------------- | E(kin)+E(total)=-14.666 E(kin)=29.719 temperature=1424.318 | | Etotal =-44.386 grad(E)=24.957 E(BOND)=1.729 E(ANGL)=20.448 | | E(DIHE)=3.202 E(IMPR)=8.408 E(VDW )=-3.425 E(ELEC)=-74.747 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 10 steps ----------------------------- | E(kin)+E(total)=-14.711 E(kin)=29.709 temperature=1423.827 | | Etotal =-44.420 grad(E)=21.510 E(BOND)=1.729 E(ANGL)=19.006 | | E(DIHE)=3.164 E(IMPR)=6.880 E(VDW )=-3.437 E(ELEC)=-71.763 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10 steps ----------------------- | E(kin)+E(total)=0.094 E(kin)=4.935 temperature=236.493 | | Etotal =5.005 grad(E)=3.846 E(BOND)=0.000 E(ANGL)=4.451 | | E(DIHE)=0.680 E(IMPR)=1.336 E(VDW )=0.328 E(ELEC)=1.755 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 160 steps ----------------------------- | E(kin)+E(total)=-14.681 E(kin)=27.924 temperature=1338.290 | | Etotal =-42.605 grad(E)=23.629 E(BOND)=1.729 E(ANGL)=19.591 | | E(DIHE)=4.742 E(IMPR)=10.116 E(VDW )=-0.930 E(ELEC)=-77.852 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 160 steps ----------------------- | E(kin)+E(total)=0.198 E(kin)=4.873 temperature=233.530 | | Etotal =4.980 grad(E)=3.028 E(BOND)=0.000 E(ANGL)=4.451 | | E(DIHE)=1.854 E(IMPR)=2.857 E(VDW )=2.648 E(ELEC)=3.875 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- HBONDS: allocating space for 8 h-bond interactions. HBONDS: 0 distance exclusions and 5 angle exclusions HBONDS: 0 fixed h-bonds, currently 3 h-bonds present SHAKEA: coordinates SHAKEd in 57 iterations. --------------- step= 161 at 0.32200 ps -------------------------------- | E(kin)+E(total)=-14.653 E(kin)=26.123 temperature=1251.993 | | Etotal =-40.777 grad(E)=25.739 E(BOND)=1.729 E(ANGL)=24.961 | | E(DIHE)=3.353 E(IMPR)=7.952 E(VDW )=-3.002 E(ELEC)=-75.770 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 55 iterations. --------------- step= 162 at 0.32400 ps -------------------------------- | E(kin)+E(total)=-14.612 E(kin)=22.608 temperature=1083.498 | | Etotal =-37.220 grad(E)=26.184 E(BOND)=1.729 E(ANGL)=28.842 | | E(DIHE)=3.440 E(IMPR)=7.721 E(VDW )=-2.512 E(ELEC)=-76.441 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 53 iterations. --------------- step= 163 at 0.32600 ps -------------------------------- | E(kin)+E(total)=-14.430 E(kin)=20.032 temperature=960.069 | | Etotal =-34.462 grad(E)=27.009 E(BOND)=1.729 E(ANGL)=31.636 | | E(DIHE)=3.483 E(IMPR)=7.795 E(VDW )=-2.124 E(ELEC)=-76.982 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 50 iterations. --------------- step= 164 at 0.32800 ps -------------------------------- | E(kin)+E(total)=-14.298 E(kin)=20.889 temperature=1001.111 | | Etotal =-35.187 grad(E)=27.153 E(BOND)=1.729 E(ANGL)=31.281 | | E(DIHE)=3.494 E(IMPR)=7.797 E(VDW )=-1.861 E(ELEC)=-77.627 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 57 iterations. --------------- step= 165 at 0.33000 ps -------------------------------- | E(kin)+E(total)=-14.508 E(kin)=26.627 temperature=1276.103 | | Etotal =-41.135 grad(E)=25.168 E(BOND)=1.729 E(ANGL)=26.180 | | E(DIHE)=3.489 E(IMPR)=7.486 E(VDW )=-1.522 E(ELEC)=-78.497 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- HBONDS: allocating space for 6 h-bond interactions. HBONDS: 0 distance exclusions and 6 angle exclusions HBONDS: 0 fixed h-bonds, currently 2 h-bonds present SHAKEA: coordinates SHAKEd in 67 iterations. --------------- step= 166 at 0.33200 ps -------------------------------- | E(kin)+E(total)=-15.007 E(kin)=34.107 temperature=1634.628 | | Etotal =-49.114 grad(E)=20.959 E(BOND)=1.729 E(ANGL)=18.916 | | E(DIHE)=3.490 E(IMPR)=7.232 E(VDW )=-0.880 E(ELEC)=-79.600 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 70 iterations. --------------- step= 167 at 0.33400 ps -------------------------------- | E(kin)+E(total)=-15.219 E(kin)=37.146 temperature=1780.275 | | Etotal =-52.365 grad(E)=17.320 E(BOND)=1.729 E(ANGL)=15.262 | | E(DIHE)=3.503 E(IMPR)=7.849 E(VDW )=0.201 E(ELEC)=-80.909 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 65 iterations. --------------- step= 168 at 0.33600 ps -------------------------------- | E(kin)+E(total)=-14.879 E(kin)=33.257 temperature=1593.863 | | Etotal =-48.136 grad(E)=18.017 E(BOND)=1.729 E(ANGL)=17.405 | | E(DIHE)=3.531 E(IMPR)=9.758 E(VDW )=1.899 E(ELEC)=-82.458 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 56 iterations. --------------- step= 169 at 0.33800 ps -------------------------------- | E(kin)+E(total)=-14.453 E(kin)=26.639 temperature=1276.723 | | Etotal =-41.093 grad(E)=21.457 E(BOND)=1.729 E(ANGL)=21.164 | | E(DIHE)=3.588 E(IMPR)=12.320 E(VDW )=4.463 E(ELEC)=-84.357 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 42 iterations. --------------- step= 170 at 0.34000 ps -------------------------------- | E(kin)+E(total)=-14.392 E(kin)=23.046 temperature=1104.482 | | Etotal =-37.438 grad(E)=24.279 E(BOND)=1.729 E(ANGL)=21.511 | | E(DIHE)=3.690 E(IMPR)=14.272 E(VDW )=8.031 E(ELEC)=-86.671 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 10 steps ----------------------------- | E(kin)+E(total)=-14.645 E(kin)=27.047 temperature=1296.275 | | Etotal =-41.693 grad(E)=23.328 E(BOND)=1.729 E(ANGL)=23.716 | | E(DIHE)=3.506 E(IMPR)=9.018 E(VDW )=0.269 E(ELEC)=-79.931 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10 steps ----------------------- | E(kin)+E(total)=0.283 E(kin)=5.608 temperature=268.749 | | Etotal =5.871 grad(E)=3.462 E(BOND)=0.000 E(ANGL)=5.473 | | E(DIHE)=0.084 E(IMPR)=2.275 E(VDW )=3.372 E(ELEC)=3.435 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 170 steps ----------------------------- | E(kin)+E(total)=-14.679 E(kin)=27.873 temperature=1335.818 | | Etotal =-42.551 grad(E)=23.611 E(BOND)=1.729 E(ANGL)=19.833 | | E(DIHE)=4.669 E(IMPR)=10.051 E(VDW )=-0.859 E(ELEC)=-77.974 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 170 steps ----------------------- | E(kin)+E(total)=0.204 E(kin)=4.923 temperature=235.955 | | Etotal =5.041 grad(E)=3.056 E(BOND)=0.000 E(ANGL)=4.620 | | E(DIHE)=1.822 E(IMPR)=2.838 E(VDW )=2.710 E(ELEC)=3.881 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 27 iterations. --------------- step= 171 at 0.34200 ps -------------------------------- | E(kin)+E(total)=-14.677 E(kin)=23.633 temperature=1132.645 | | Etotal =-38.310 grad(E)=25.702 E(BOND)=1.729 E(ANGL)=18.270 | | E(DIHE)=3.836 E(IMPR)=14.718 E(VDW )=12.366 E(ELEC)=-89.229 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 63 iterations. --------------- step= 172 at 0.34400 ps -------------------------------- | E(kin)+E(total)=-14.979 E(kin)=24.675 temperature=1182.573 | | Etotal =-39.654 grad(E)=26.401 E(BOND)=1.729 E(ANGL)=15.862 | | E(DIHE)=4.000 E(IMPR)=13.713 E(VDW )=16.578 E(ELEC)=-91.536 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- HBONDS: allocating space for 5 h-bond interactions. HBONDS: 0 distance exclusions and 6 angle exclusions HBONDS: 0 fixed h-bonds, currently 2 h-bonds present SHAKEA: coordinates SHAKEd in 74 iterations. --------------- step= 173 at 0.34600 ps -------------------------------- | E(kin)+E(total)=-14.879 E(kin)=22.552 temperature=1080.806 | | Etotal =-37.431 grad(E)=27.301 E(BOND)=1.729 E(ANGL)=18.410 | | E(DIHE)=4.152 E(IMPR)=12.177 E(VDW )=19.061 E(ELEC)=-92.959 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 72 iterations. --------------- step= 174 at 0.34800 ps -------------------------------- | E(kin)+E(total)=-14.481 E(kin)=18.810 temperature=901.481 | | Etotal =-33.291 grad(E)=28.427 E(BOND)=1.729 E(ANGL)=24.243 | | E(DIHE)=4.308 E(IMPR)=11.146 E(VDW )=18.393 E(ELEC)=-93.109 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 66 iterations. --------------- step= 175 at 0.35000 ps -------------------------------- | E(kin)+E(total)=-14.313 E(kin)=18.580 temperature=890.462 | | Etotal =-32.893 grad(E)=28.713 E(BOND)=1.729 E(ANGL)=27.029 | | E(DIHE)=4.528 E(IMPR)=10.810 E(VDW )=14.985 E(ELEC)=-91.974 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 55 iterations. --------------- step= 176 at 0.35200 ps -------------------------------- | E(kin)+E(total)=-14.563 E(kin)=24.029 temperature=1151.616 | | Etotal =-38.592 grad(E)=27.286 E(BOND)=1.729 E(ANGL)=23.527 | | E(DIHE)=4.839 E(IMPR)=10.506 E(VDW )=10.590 E(ELEC)=-89.783 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 53 iterations. --------------- step= 177 at 0.35400 ps -------------------------------- | E(kin)+E(total)=-14.927 E(kin)=31.688 temperature=1518.676 | | Etotal =-46.615 grad(E)=24.403 E(BOND)=1.729 E(ANGL)=17.182 | | E(DIHE)=5.161 E(IMPR)=9.681 E(VDW )=6.510 E(ELEC)=-86.878 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 58 iterations. --------------- step= 178 at 0.35600 ps -------------------------------- | E(kin)+E(total)=-15.029 E(kin)=36.343 temperature=1741.757 | | Etotal =-51.372 grad(E)=21.326 E(BOND)=1.729 E(ANGL)=13.417 | | E(DIHE)=5.357 E(IMPR)=8.529 E(VDW )=3.237 E(ELEC)=-83.639 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 63 iterations. --------------- step= 179 at 0.35800 ps -------------------------------- | E(kin)+E(total)=-14.863 E(kin)=35.943 temperature=1722.585 | | Etotal =-50.806 grad(E)=19.411 E(BOND)=1.729 E(ANGL)=13.924 | | E(DIHE)=5.378 E(IMPR)=7.779 E(VDW )=0.830 E(ELEC)=-80.447 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- HBONDS: allocating space for 5 h-bond interactions. HBONDS: 0 distance exclusions and 7 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present SHAKEA: coordinates SHAKEd in 62 iterations. --------------- step= 180 at 0.36000 ps -------------------------------- | E(kin)+E(total)=-14.603 E(kin)=32.379 temperature=1551.783 | | Etotal =-46.982 grad(E)=19.635 E(BOND)=1.729 E(ANGL)=16.487 | | E(DIHE)=5.321 E(IMPR)=7.948 E(VDW )=-0.832 E(ELEC)=-77.635 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 10 steps ----------------------------- | E(kin)+E(total)=-14.731 E(kin)=26.863 temperature=1287.439 | | Etotal =-41.595 grad(E)=24.861 E(BOND)=1.729 E(ANGL)=18.835 | | E(DIHE)=4.688 E(IMPR)=10.701 E(VDW )=10.172 E(ELEC)=-87.719 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10 steps ----------------------- | E(kin)+E(total)=0.226 E(kin)=6.335 temperature=303.605 | | Etotal =6.483 grad(E)=3.350 E(BOND)=0.000 E(ANGL)=4.353 | | E(DIHE)=0.568 E(IMPR)=2.225 E(VDW )=6.969 E(ELEC)=5.174 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 180 steps ----------------------------- | E(kin)+E(total)=-14.682 E(kin)=27.816 temperature=1333.130 | | Etotal =-42.498 grad(E)=23.681 E(BOND)=1.729 E(ANGL)=19.778 | | E(DIHE)=4.670 E(IMPR)=10.087 E(VDW )=-0.247 E(ELEC)=-78.516 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 180 steps ----------------------- | E(kin)+E(total)=0.206 E(kin)=5.018 temperature=240.469 | | Etotal =5.136 grad(E)=3.087 E(BOND)=0.000 E(ANGL)=4.611 | | E(DIHE)=1.776 E(IMPR)=2.811 E(VDW )=4.003 E(ELEC)=4.549 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 57 iterations. --------------- step= 181 at 0.36200 ps -------------------------------- | E(kin)+E(total)=-14.430 E(kin)=29.250 temperature=1401.843 | | Etotal =-43.680 grad(E)=21.218 E(BOND)=1.729 E(ANGL)=17.884 | | E(DIHE)=5.319 E(IMPR)=8.739 E(VDW )=-1.931 E(ELEC)=-75.419 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 43 iterations. --------------- step= 182 at 0.36400 ps -------------------------------- | E(kin)+E(total)=-14.472 E(kin)=28.955 temperature=1387.694 | | Etotal =-43.427 grad(E)=22.326 E(BOND)=1.729 E(ANGL)=16.591 | | E(DIHE)=5.445 E(IMPR)=9.300 E(VDW )=-2.628 E(ELEC)=-73.864 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 53 iterations. --------------- step= 183 at 0.36600 ps -------------------------------- | E(kin)+E(total)=-14.669 E(kin)=30.889 temperature=1480.379 | | Etotal =-45.558 grad(E)=22.246 E(BOND)=1.729 E(ANGL)=13.896 | | E(DIHE)=5.679 E(IMPR)=9.074 E(VDW )=-3.031 E(ELEC)=-72.905 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 63 iterations. --------------- step= 184 at 0.36800 ps -------------------------------- | E(kin)+E(total)=-14.891 E(kin)=32.187 temperature=1542.589 | | Etotal =-47.078 grad(E)=21.608 E(BOND)=1.729 E(ANGL)=12.545 | | E(DIHE)=5.922 E(IMPR)=8.327 E(VDW )=-3.204 E(ELEC)=-72.397 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 69 iterations. --------------- step= 185 at 0.37000 ps -------------------------------- | E(kin)+E(total)=-14.939 E(kin)=29.930 temperature=1434.427 | | Etotal =-44.869 grad(E)=22.352 E(BOND)=1.729 E(ANGL)=14.790 | | E(DIHE)=6.069 E(IMPR)=7.904 E(VDW )=-3.208 E(ELEC)=-72.152 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 71 iterations. --------------- step= 186 at 0.37200 ps -------------------------------- | E(kin)+E(total)=-14.646 E(kin)=24.006 temperature=1150.492 | | Etotal =-38.652 grad(E)=25.588 E(BOND)=1.729 E(ANGL)=20.281 | | E(DIHE)=6.111 E(IMPR)=8.351 E(VDW )=-3.174 E(ELEC)=-71.950 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- HBONDS: allocating space for 4 h-bond interactions. HBONDS: 0 distance exclusions and 6 angle exclusions HBONDS: 0 fixed h-bonds, currently 2 h-bonds present SHAKEA: coordinates SHAKEd in 56 iterations. --------------- step= 187 at 0.37400 ps -------------------------------- | E(kin)+E(total)=-14.324 E(kin)=18.442 temperature=883.849 | | Etotal =-32.766 grad(E)=28.881 E(BOND)=1.729 E(ANGL)=24.934 | | E(DIHE)=6.136 E(IMPR)=9.264 E(VDW )=-3.242 E(ELEC)=-71.586 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 19 iterations. --------------- step= 188 at 0.37600 ps -------------------------------- | E(kin)+E(total)=-14.365 E(kin)=17.551 temperature=841.155 | | Etotal =-31.916 grad(E)=29.614 E(BOND)=1.729 E(ANGL)=24.829 | | E(DIHE)=6.209 E(IMPR)=9.693 E(VDW )=-3.424 E(ELEC)=-70.952 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 53 iterations. --------------- step= 189 at 0.37800 ps -------------------------------- | E(kin)+E(total)=-14.716 E(kin)=20.794 temperature=996.593 | | Etotal =-35.511 grad(E)=27.166 E(BOND)=1.729 E(ANGL)=21.019 | | E(DIHE)=6.302 E(IMPR)=9.114 E(VDW )=-3.633 E(ELEC)=-70.040 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 67 iterations. --------------- step= 190 at 0.38000 ps -------------------------------- | E(kin)+E(total)=-14.921 E(kin)=23.561 temperature=1129.178 | | Etotal =-38.482 grad(E)=23.012 E(BOND)=1.729 E(ANGL)=18.258 | | E(DIHE)=6.334 E(IMPR)=7.918 E(VDW )=-3.796 E(ELEC)=-68.925 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 10 steps ----------------------------- | E(kin)+E(total)=-14.637 E(kin)=25.556 temperature=1224.820 | | Etotal =-40.194 grad(E)=24.401 E(BOND)=1.729 E(ANGL)=18.503 | | E(DIHE)=5.953 E(IMPR)=8.768 E(VDW )=-3.127 E(ELEC)=-72.019 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10 steps ----------------------- | E(kin)+E(total)=0.221 E(kin)=5.104 temperature=244.603 | | Etotal =5.211 grad(E)=2.988 E(BOND)=0.000 E(ANGL)=4.068 | | E(DIHE)=0.338 E(IMPR)=0.586 E(VDW )=0.501 E(ELEC)=1.753 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 190 steps ----------------------------- | E(kin)+E(total)=-14.679 E(kin)=27.697 temperature=1327.430 | | Etotal =-42.377 grad(E)=23.719 E(BOND)=1.729 E(ANGL)=19.711 | | E(DIHE)=4.738 E(IMPR)=10.018 E(VDW )=-0.398 E(ELEC)=-78.174 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 190 steps ----------------------- | E(kin)+E(total)=0.207 E(kin)=5.047 temperature=241.900 | | Etotal =5.166 grad(E)=3.086 E(BOND)=0.000 E(ANGL)=4.593 | | E(DIHE)=1.754 E(IMPR)=2.756 E(VDW )=3.950 E(ELEC)=4.677 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 70 iterations. --------------- step= 191 at 0.38200 ps -------------------------------- | E(kin)+E(total)=-14.758 E(kin)=23.094 temperature=1106.804 | | Etotal =-37.852 grad(E)=19.836 E(BOND)=1.729 E(ANGL)=18.703 | | E(DIHE)=6.281 E(IMPR)=7.055 E(VDW )=-3.878 E(ELEC)=-67.741 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 70 iterations. --------------- step= 192 at 0.38400 ps -------------------------------- | E(kin)+E(total)=-14.580 E(kin)=21.084 temperature=1010.474 | | Etotal =-35.664 grad(E)=18.915 E(BOND)=1.729 E(ANGL)=19.855 | | E(DIHE)=6.200 E(IMPR)=7.094 E(VDW )=-3.883 E(ELEC)=-66.661 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 56 iterations. --------------- step= 193 at 0.38600 ps -------------------------------- | E(kin)+E(total)=-14.536 E(kin)=20.101 temperature=963.339 | | Etotal =-34.636 grad(E)=19.585 E(BOND)=1.729 E(ANGL)=19.511 | | E(DIHE)=6.136 E(IMPR)=7.686 E(VDW )=-3.832 E(ELEC)=-65.868 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- HBONDS: allocating space for 5 h-bond interactions. HBONDS: 0 distance exclusions and 7 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present SHAKEA: coordinates SHAKEd in 53 iterations. --------------- step= 194 at 0.38800 ps -------------------------------- | E(kin)+E(total)=-14.609 E(kin)=20.983 temperature=1005.618 | | Etotal =-35.592 grad(E)=20.048 E(BOND)=1.729 E(ANGL)=17.844 | | E(DIHE)=6.063 E(IMPR)=8.045 E(VDW )=-3.726 E(ELEC)=-65.548 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 63 iterations. --------------- step= 195 at 0.39000 ps -------------------------------- | E(kin)+E(total)=-14.871 E(kin)=22.364 temperature=1071.833 | | Etotal =-37.235 grad(E)=19.123 E(BOND)=1.729 E(ANGL)=16.586 | | E(DIHE)=5.935 E(IMPR)=7.805 E(VDW )=-3.474 E(ELEC)=-65.817 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 67 iterations. --------------- step= 196 at 0.39200 ps -------------------------------- | E(kin)+E(total)=-14.989 E(kin)=21.065 temperature=1009.543 | | Etotal =-36.053 grad(E)=18.830 E(BOND)=1.729 E(ANGL)=18.425 | | E(DIHE)=5.759 E(IMPR)=7.375 E(VDW )=-2.707 E(ELEC)=-66.635 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 64 iterations. --------------- step= 197 at 0.39400 ps -------------------------------- | E(kin)+E(total)=-14.617 E(kin)=16.387 temperature=785.380 | | Etotal =-31.004 grad(E)=21.629 E(BOND)=1.729 E(ANGL)=22.707 | | E(DIHE)=5.580 E(IMPR)=7.482 E(VDW )=-0.731 E(ELEC)=-67.771 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- HBONDS: allocating space for 4 h-bond interactions. HBONDS: 0 distance exclusions and 7 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present SHAKEA: coordinates SHAKEd in 52 iterations. --------------- step= 198 at 0.39600 ps -------------------------------- | E(kin)+E(total)=-14.193 E(kin)=13.750 temperature=658.980 | | Etotal =-27.943 grad(E)=24.750 E(BOND)=1.729 E(ANGL)=24.067 | | E(DIHE)=5.418 E(IMPR)=8.299 E(VDW )=1.417 E(ELEC)=-68.873 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 63 iterations. --------------- step= 199 at 0.39800 ps -------------------------------- | E(kin)+E(total)=-14.712 E(kin)=17.471 temperature=837.294 | | Etotal =-32.182 grad(E)=24.574 E(BOND)=1.729 E(ANGL)=20.901 | | E(DIHE)=5.241 E(IMPR)=9.220 E(VDW )=0.422 E(ELEC)=-69.695 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 63 iterations. --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14.953 E(kin)=22.314 temperature=1069.436 | | Etotal =-37.267 grad(E)=23.527 E(BOND)=1.729 E(ANGL)=18.561 | | E(DIHE)=5.002 E(IMPR)=9.458 E(VDW )=-1.712 E(ELEC)=-70.304 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 10 steps ----------------------------- | E(kin)+E(total)=-14.682 E(kin)=19.861 temperature=951.870 | | Etotal =-34.543 grad(E)=21.082 E(BOND)=1.729 E(ANGL)=19.716 | | E(DIHE)=5.762 E(IMPR)=7.952 E(VDW )=-2.210 E(ELEC)=-67.491 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10 steps ----------------------- | E(kin)+E(total)=0.221 E(kin)=2.866 temperature=137.343 | | Etotal =3.032 grad(E)=2.245 E(BOND)=0.000 E(ANGL)=2.160 | | E(DIHE)=0.415 E(IMPR)=0.787 E(VDW )=1.867 E(ELEC)=1.596 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14.679 E(kin)=27.306 temperature=1308.652 | | Etotal =-41.985 grad(E)=23.587 E(BOND)=1.729 E(ANGL)=19.711 | | E(DIHE)=4.789 E(IMPR)=9.914 E(VDW )=-0.489 E(ELEC)=-77.640 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=0.208 E(kin)=5.247 temperature=251.461 | | Etotal =5.360 grad(E)=3.103 E(BOND)=0.000 E(ANGL)=4.503 | | E(DIHE)=1.726 E(IMPR)=2.729 E(VDW )=3.893 E(ELEC)=5.131 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.78748 1.89353 0.49786 velocity [A/ps] : 3.44237 0.21489 1.40875 ang. mom. [amu A/ps] : 771.46042 858.63134 100.31125 kin. ener. [Kcal/mol] : 2.05887 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR>open save.dat access=append end close save.dat disp=delete end ASSFIL: file /home/schwitrs/xplor/test/save.dat opened. X-PLOR>write coor end REMARK FILENAME="stdout" REMARK TRYPTOPHAN BUILT AND MINIMIZED WITH SD 50 STEPS, ABNR 500 STEP, REMARK AND CG 50 STEPS REMARK EPS=R POTENTIAL REMARK DATE:11-Jun-07 15:22:18 created by user: schwitrs ATOM 1 HT1 TRP 1 1.095 2.883 -0.967 1.00 0.00 TRYP ATOM 2 HT2 TRP 1 -0.019 2.033 -0.003 1.00 0.00 TRYP ATOM 3 N TRP 1 0.716 2.767 -0.002 1.00 0.00 TRYP ATOM 4 HT3 TRP 1 0.548 3.646 0.525 1.00 0.00 TRYP ATOM 5 CA TRP 1 1.869 2.104 0.675 1.00 0.00 TRYP ATOM 6 CB TRP 1 2.938 2.303 -0.398 1.00 0.00 TRYP ATOM 7 CG TRP 1 3.937 1.178 -0.689 1.00 0.00 TRYP ATOM 8 CD2 TRP 1 4.315 0.686 -1.898 1.00 0.00 TRYP ATOM 9 CE2 TRP 1 5.487 0.070 -1.615 1.00 0.00 TRYP ATOM 10 CE3 TRP 1 3.769 0.774 -3.155 1.00 0.00 TRYP ATOM 11 CD1 TRP 1 4.813 0.775 0.290 1.00 0.00 TRYP ATOM 12 NE1 TRP 1 5.727 0.046 -0.320 1.00 0.00 TRYP ATOM 13 HE1 TRP 1 6.094 -0.743 0.127 1.00 0.00 TRYP ATOM 14 CZ2 TRP 1 6.138 -0.677 -2.563 1.00 0.00 TRYP ATOM 15 CZ3 TRP 1 4.472 0.108 -4.148 1.00 0.00 TRYP ATOM 16 CH2 TRP 1 5.636 -0.605 -3.856 1.00 0.00 TRYP ATOM 17 C TRP 1 2.303 2.308 2.130 1.00 0.00 TRYP ATOM 18 OT1 TRP 1 2.030 3.448 2.478 1.00 0.00 TRYP ATOM 19 OT2 TRP 1 2.726 1.365 2.770 1.00 0.00 TRYP END X-PLOR> X-PLOR>coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR>coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR>set seed=311 end X-PLOR>dynamics verlet DYNAmics> NSTEP=200 TIMESTEP=0.002 DYNAmics> NTRFRQ=0 DYNAmics> iasvel=maxwell FIRSTT=1250.0 NPRINT=200 DYNAmics> IPRFRQ=200 IHTFRQ=0 IEQFRQ=0 NSAVC=1000 NSAVV=1000 DYNAmics> ? DCNTRL: Langevin-Verlet-integrator NSTEp= 200 TIMEstep= 0.0020000 ps DCNTRL-statistics: IPRFrq= 200 DCNTRL-save-options: NSAVC= 1000 NSAVV= 1000 ISVFrq= 0 NPRInt= 200 DCNTRL-V-assignment: FIRStt= 1250.000 IASVel=MAXW DCNTRL-V-scaling: ISCFrq= 0 HEAT= 1.0000 ISCVel= 0 DCNTRL-CM-options: NTRFrq= 0 DCNTRL-heating: IHTFrq= 0 FINAlt= 298.00 IASOrs= 0 TEMInc= 5.00 DCNTRL-equilibration: IEQFrq= 0 ICHEcw= 0 TWINdh= 5.000 TWINdl= -5.000 DCNTRL-langevin: ILBFrq= 0 TBATh= 298.000 RBUF= 0.000 ORIGin=( 0.000000 0.000000 0.000000 ) Verlet algorithm is used. DYNAmics>end DYNAMC: number of degrees of freedom= 21 ASSVEL: velocities assigned at 1250.0000 K, SEED= 311.000000 ASSVEL: maxwell distribution SHAKEA: coordinates SHAKEd in 1 iterations. HBONDS: allocating space for 4 h-bond interactions. HBONDS: 2 distance exclusions and 5 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=0.216 E(kin)=61.706 temperature=2957.318 | | Etotal =-61.490 grad(E)=13.008 E(BOND)=1.729 E(ANGL)=4.963 | | E(DIHE)=3.599 E(IMPR)=6.918 E(VDW )=-2.060 E(ELEC)=-76.640 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 54 iterations. SHAKEA: coordinates SHAKEd in 68 iterations. SHAKEA: coordinates SHAKEd in 58 iterations. SHAKEA: coordinates SHAKEd in 46 iterations. SHAKEA: coordinates SHAKEd in 63 iterations. SHAKEA: coordinates SHAKEd in 68 iterations. SHAKEA: coordinates SHAKEd in 67 iterations. SHAKEA: coordinates SHAKEd in 55 iterations. HBONDS: allocating space for 4 h-bond interactions. HBONDS: 2 distance exclusions and 5 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present SHAKEA: coordinates SHAKEd in 47 iterations. SHAKEA: coordinates SHAKEd in 47 iterations. SHAKEA: coordinates SHAKEd in 58 iterations. HBONDS: allocating space for 4 h-bond interactions. HBONDS: 2 distance exclusions and 5 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present SHAKEA: coordinates SHAKEd in 67 iterations. SHAKEA: coordinates SHAKEd in 67 iterations. SHAKEA: coordinates SHAKEd in 62 iterations. SHAKEA: coordinates SHAKEd in 58 iterations. HBONDS: allocating space for 4 h-bond interactions. HBONDS: 2 distance exclusions and 5 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present SHAKEA: coordinates SHAKEd in 65 iterations. SHAKEA: coordinates SHAKEd in 46 iterations. SHAKEA: coordinates SHAKEd in 70 iterations. SHAKEA: coordinates SHAKEd in 78 iterations. HBONDS: allocating space for 4 h-bond interactions. HBONDS: 2 distance exclusions and 5 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present SHAKEA: coordinates SHAKEd in 77 iterations. SHAKEA: coordinates SHAKEd in 61 iterations. SHAKEA: coordinates SHAKEd in 41 iterations. SHAKEA: coordinates SHAKEd in 55 iterations. HBONDS: allocating space for 4 h-bond interactions. HBONDS: 2 distance exclusions and 4 angle exclusions HBONDS: 0 fixed h-bonds, currently 2 h-bonds present SHAKEA: coordinates SHAKEd in 67 iterations. SHAKEA: coordinates SHAKEd in 62 iterations. SHAKEA: coordinates SHAKEd in 49 iterations. SHAKEA: coordinates SHAKEd in 51 iterations. SHAKEA: coordinates SHAKEd in 52 iterations. HBONDS: allocating space for 5 h-bond interactions. HBONDS: 2 distance exclusions and 4 angle exclusions HBONDS: 0 fixed h-bonds, currently 2 h-bonds present SHAKEA: coordinates SHAKEd in 37 iterations. SHAKEA: coordinates SHAKEd in 52 iterations. SHAKEA: coordinates SHAKEd in 57 iterations. SHAKEA: coordinates SHAKEd in 56 iterations. SHAKEA: coordinates SHAKEd in 56 iterations. SHAKEA: coordinates SHAKEd in 56 iterations. SHAKEA: coordinates SHAKEd in 65 iterations. SHAKEA: coordinates SHAKEd in 71 iterations. HBONDS: allocating space for 5 h-bond interactions. HBONDS: 2 distance exclusions and 5 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present SHAKEA: coordinates SHAKEd in 76 iterations. SHAKEA: coordinates SHAKEd in 63 iterations. SHAKEA: coordinates SHAKEd in 40 iterations. HBONDS: allocating space for 4 h-bond interactions. HBONDS: 2 distance exclusions and 5 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present SHAKEA: coordinates SHAKEd in 47 iterations. SHAKEA: coordinates SHAKEd in 64 iterations. SHAKEA: coordinates SHAKEd in 70 iterations. SHAKEA: coordinates SHAKEd in 69 iterations. SHAKEA: coordinates SHAKEd in 55 iterations. SHAKEA: coordinates SHAKEd in 57 iterations. HBONDS: allocating space for 4 h-bond interactions. HBONDS: 1 distance exclusions and 6 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present SHAKEA: coordinates SHAKEd in 58 iterations. SHAKEA: coordinates SHAKEd in 22 iterations. SHAKEA: coordinates SHAKEd in 63 iterations. SHAKEA: coordinates SHAKEd in 68 iterations. HBONDS: allocating space for 4 h-bond interactions. HBONDS: 1 distance exclusions and 5 angle exclusions HBONDS: 0 fixed h-bonds, currently 2 h-bonds present SHAKEA: coordinates SHAKEd in 57 iterations. SHAKEA: coordinates SHAKEd in 27 iterations. SHAKEA: coordinates SHAKEd in 49 iterations. SHAKEA: coordinates SHAKEd in 17 iterations. SHAKEA: coordinates SHAKEd in 56 iterations. SHAKEA: coordinates SHAKEd in 62 iterations. HBONDS: allocating space for 5 h-bond interactions. HBONDS: 1 distance exclusions and 6 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present SHAKEA: coordinates SHAKEd in 56 iterations. SHAKEA: coordinates SHAKEd in 45 iterations. SHAKEA: coordinates SHAKEd in 42 iterations. SHAKEA: coordinates SHAKEd in 61 iterations. HBONDS: allocating space for 4 h-bond interactions. HBONDS: 1 distance exclusions and 5 angle exclusions HBONDS: 0 fixed h-bonds, currently 2 h-bonds present SHAKEA: coordinates SHAKEd in 71 iterations. SHAKEA: coordinates SHAKEd in 72 iterations. SHAKEA: coordinates SHAKEd in 70 iterations. SHAKEA: coordinates SHAKEd in 68 iterations. HBONDS: allocating space for 5 h-bond interactions. HBONDS: 1 distance exclusions and 5 angle exclusions HBONDS: 0 fixed h-bonds, currently 2 h-bonds present SHAKEA: coordinates SHAKEd in 67 iterations. SHAKEA: coordinates SHAKEd in 72 iterations. SHAKEA: coordinates SHAKEd in 77 iterations. SHAKEA: coordinates SHAKEd in 72 iterations. SHAKEA: coordinates SHAKEd in 67 iterations. SHAKEA: coordinates SHAKEd in 62 iterations. SHAKEA: coordinates SHAKEd in 62 iterations. SHAKEA: coordinates SHAKEd in 71 iterations. SHAKEA: coordinates SHAKEd in 71 iterations. HBONDS: allocating space for 5 h-bond interactions. HBONDS: 1 distance exclusions and 6 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present SHAKEA: coordinates SHAKEd in 64 iterations. SHAKEA: coordinates SHAKEd in 56 iterations. SHAKEA: coordinates SHAKEd in 40 iterations. SHAKEA: coordinates SHAKEd in 50 iterations. SHAKEA: coordinates SHAKEd in 68 iterations. HBONDS: allocating space for 4 h-bond interactions. HBONDS: 2 distance exclusions and 5 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present SHAKEA: coordinates SHAKEd in 67 iterations. SHAKEA: coordinates SHAKEd in 72 iterations. SHAKEA: coordinates SHAKEd in 65 iterations. SHAKEA: coordinates SHAKEd in 55 iterations. HBONDS: allocating space for 4 h-bond interactions. HBONDS: 0 distance exclusions and 7 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present SHAKEA: coordinates SHAKEd in 53 iterations. SHAKEA: coordinates SHAKEd in 70 iterations. SHAKEA: coordinates SHAKEd in 79 iterations. SHAKEA: coordinates SHAKEd in 81 iterations. SHAKEA: coordinates SHAKEd in 68 iterations. HBONDS: allocating space for 4 h-bond interactions. HBONDS: 0 distance exclusions and 8 angle exclusions HBONDS: 0 fixed h-bonds, currently 0 h-bonds present SHAKEA: coordinates SHAKEd in 53 iterations. SHAKEA: coordinates SHAKEd in 45 iterations. SHAKEA: coordinates SHAKEd in 61 iterations. HBONDS: allocating space for 8 h-bond interactions. HBONDS: 0 distance exclusions and 6 angle exclusions HBONDS: 0 fixed h-bonds, currently 2 h-bonds present SHAKEA: coordinates SHAKEd in 60 iterations. SHAKEA: coordinates SHAKEd in 52 iterations. SHAKEA: coordinates SHAKEd in 48 iterations. SHAKEA: coordinates SHAKEd in 57 iterations. SHAKEA: coordinates SHAKEd in 55 iterations. SHAKEA: coordinates SHAKEd in 37 iterations. HBONDS: allocating space for 5 h-bond interactions. HBONDS: 1 distance exclusions and 7 angle exclusions HBONDS: 0 fixed h-bonds, currently 0 h-bonds present SHAKEA: coordinates SHAKEd in 56 iterations. SHAKEA: coordinates SHAKEd in 58 iterations. SHAKEA: coordinates SHAKEd in 52 iterations. SHAKEA: coordinates SHAKEd in 32 iterations. SHAKEA: coordinates SHAKEd in 47 iterations. SHAKEA: coordinates SHAKEd in 66 iterations. SHAKEA: coordinates SHAKEd in 70 iterations. SHAKEA: coordinates SHAKEd in 67 iterations. SHAKEA: coordinates SHAKEd in 58 iterations. SHAKEA: coordinates SHAKEd in 54 iterations. HBONDS: allocating space for 8 h-bond interactions. HBONDS: 1 distance exclusions and 5 angle exclusions HBONDS: 0 fixed h-bonds, currently 2 h-bonds present SHAKEA: coordinates SHAKEd in 71 iterations. SHAKEA: coordinates SHAKEd in 79 iterations. SHAKEA: coordinates SHAKEd in 82 iterations. SHAKEA: coordinates SHAKEd in 76 iterations. SHAKEA: coordinates SHAKEd in 67 iterations. SHAKEA: coordinates SHAKEd in 58 iterations. SHAKEA: coordinates SHAKEd in 62 iterations. SHAKEA: coordinates SHAKEd in 69 iterations. SHAKEA: coordinates SHAKEd in 70 iterations. SHAKEA: coordinates SHAKEd in 65 iterations. SHAKEA: coordinates SHAKEd in 58 iterations. SHAKEA: coordinates SHAKEd in 48 iterations. SHAKEA: coordinates SHAKEd in 49 iterations. SHAKEA: coordinates SHAKEd in 49 iterations. HBONDS: allocating space for 5 h-bond interactions. HBONDS: 1 distance exclusions and 6 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present SHAKEA: coordinates SHAKEd in 46 iterations. SHAKEA: coordinates SHAKEd in 38 iterations. SHAKEA: coordinates SHAKEd in 42 iterations. SHAKEA: coordinates SHAKEd in 47 iterations. SHAKEA: coordinates SHAKEd in 40 iterations. HBONDS: allocating space for 4 h-bond interactions. HBONDS: 0 distance exclusions and 6 angle exclusions HBONDS: 0 fixed h-bonds, currently 2 h-bonds present SHAKEA: coordinates SHAKEd in 54 iterations. SHAKEA: coordinates SHAKEd in 64 iterations. SHAKEA: coordinates SHAKEd in 63 iterations. SHAKEA: coordinates SHAKEd in 60 iterations. SHAKEA: coordinates SHAKEd in 52 iterations. SHAKEA: coordinates SHAKEd in 54 iterations. SHAKEA: coordinates SHAKEd in 55 iterations. HBONDS: allocating space for 5 h-bond interactions. HBONDS: 0 distance exclusions and 7 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present SHAKEA: coordinates SHAKEd in 44 iterations. SHAKEA: coordinates SHAKEd in 53 iterations. SHAKEA: coordinates SHAKEd in 61 iterations. SHAKEA: coordinates SHAKEd in 61 iterations. SHAKEA: coordinates SHAKEd in 60 iterations. SHAKEA: coordinates SHAKEd in 24 iterations. SHAKEA: coordinates SHAKEd in 56 iterations. SHAKEA: coordinates SHAKEd in 52 iterations. SHAKEA: coordinates SHAKEd in 51 iterations. SHAKEA: coordinates SHAKEd in 60 iterations. SHAKEA: coordinates SHAKEd in 61 iterations. SHAKEA: coordinates SHAKEd in 58 iterations. SHAKEA: coordinates SHAKEd in 51 iterations. SHAKEA: coordinates SHAKEd in 60 iterations. SHAKEA: coordinates SHAKEd in 56 iterations. SHAKEA: coordinates SHAKEd in 39 iterations. HBONDS: allocating space for 4 h-bond interactions. HBONDS: 0 distance exclusions and 7 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present SHAKEA: coordinates SHAKEd in 53 iterations. SHAKEA: coordinates SHAKEd in 26 iterations. SHAKEA: coordinates SHAKEd in 60 iterations. SHAKEA: coordinates SHAKEd in 66 iterations. SHAKEA: coordinates SHAKEd in 57 iterations. SHAKEA: coordinates SHAKEd in 40 iterations. SHAKEA: coordinates SHAKEd in 55 iterations. HBONDS: allocating space for 4 h-bond interactions. HBONDS: 0 distance exclusions and 7 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present SHAKEA: coordinates SHAKEd in 68 iterations. SHAKEA: coordinates SHAKEd in 70 iterations. SHAKEA: coordinates SHAKEd in 67 iterations. HBONDS: allocating space for 4 h-bond interactions. HBONDS: 0 distance exclusions and 8 angle exclusions HBONDS: 0 fixed h-bonds, currently 0 h-bonds present SHAKEA: coordinates SHAKEd in 56 iterations. SHAKEA: coordinates SHAKEd in 34 iterations. SHAKEA: coordinates SHAKEd in 33 iterations. SHAKEA: coordinates SHAKEd in 55 iterations. HBONDS: allocating space for 8 h-bond interactions. HBONDS: 0 distance exclusions and 5 angle exclusions HBONDS: 0 fixed h-bonds, currently 3 h-bonds present SHAKEA: coordinates SHAKEd in 57 iterations. SHAKEA: coordinates SHAKEd in 55 iterations. SHAKEA: coordinates SHAKEd in 53 iterations. SHAKEA: coordinates SHAKEd in 50 iterations. SHAKEA: coordinates SHAKEd in 57 iterations. HBONDS: allocating space for 6 h-bond interactions. HBONDS: 0 distance exclusions and 6 angle exclusions HBONDS: 0 fixed h-bonds, currently 2 h-bonds present SHAKEA: coordinates SHAKEd in 67 iterations. SHAKEA: coordinates SHAKEd in 70 iterations. SHAKEA: coordinates SHAKEd in 65 iterations. SHAKEA: coordinates SHAKEd in 56 iterations. SHAKEA: coordinates SHAKEd in 42 iterations. SHAKEA: coordinates SHAKEd in 27 iterations. SHAKEA: coordinates SHAKEd in 63 iterations. HBONDS: allocating space for 5 h-bond interactions. HBONDS: 0 distance exclusions and 6 angle exclusions HBONDS: 0 fixed h-bonds, currently 2 h-bonds present SHAKEA: coordinates SHAKEd in 74 iterations. SHAKEA: coordinates SHAKEd in 72 iterations. SHAKEA: coordinates SHAKEd in 66 iterations. SHAKEA: coordinates SHAKEd in 55 iterations. SHAKEA: coordinates SHAKEd in 53 iterations. SHAKEA: coordinates SHAKEd in 58 iterations. SHAKEA: coordinates SHAKEd in 63 iterations. HBONDS: allocating space for 5 h-bond interactions. HBONDS: 0 distance exclusions and 7 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present SHAKEA: coordinates SHAKEd in 62 iterations. SHAKEA: coordinates SHAKEd in 57 iterations. SHAKEA: coordinates SHAKEd in 43 iterations. SHAKEA: coordinates SHAKEd in 53 iterations. SHAKEA: coordinates SHAKEd in 63 iterations. SHAKEA: coordinates SHAKEd in 69 iterations. SHAKEA: coordinates SHAKEd in 71 iterations. HBONDS: allocating space for 4 h-bond interactions. HBONDS: 0 distance exclusions and 6 angle exclusions HBONDS: 0 fixed h-bonds, currently 2 h-bonds present SHAKEA: coordinates SHAKEd in 56 iterations. SHAKEA: coordinates SHAKEd in 19 iterations. SHAKEA: coordinates SHAKEd in 53 iterations. SHAKEA: coordinates SHAKEd in 67 iterations. SHAKEA: coordinates SHAKEd in 70 iterations. SHAKEA: coordinates SHAKEd in 70 iterations. SHAKEA: coordinates SHAKEd in 56 iterations. HBONDS: allocating space for 5 h-bond interactions. HBONDS: 0 distance exclusions and 7 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present SHAKEA: coordinates SHAKEd in 53 iterations. SHAKEA: coordinates SHAKEd in 63 iterations. SHAKEA: coordinates SHAKEd in 67 iterations. SHAKEA: coordinates SHAKEd in 64 iterations. HBONDS: allocating space for 4 h-bond interactions. HBONDS: 0 distance exclusions and 7 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present SHAKEA: coordinates SHAKEd in 52 iterations. SHAKEA: coordinates SHAKEd in 63 iterations. SHAKEA: coordinates SHAKEd in 63 iterations. --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14.953 E(kin)=22.314 temperature=1069.436 | | Etotal =-37.267 grad(E)=23.527 E(BOND)=1.729 E(ANGL)=18.561 | | E(DIHE)=5.002 E(IMPR)=9.458 E(VDW )=-1.712 E(ELEC)=-70.304 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14.679 E(kin)=27.306 temperature=1308.652 | | Etotal =-41.985 grad(E)=23.587 E(BOND)=1.729 E(ANGL)=19.711 | | E(DIHE)=4.789 E(IMPR)=9.914 E(VDW )=-0.489 E(ELEC)=-77.640 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=0.208 E(kin)=5.247 temperature=251.461 | | Etotal =5.360 grad(E)=3.103 E(BOND)=0.000 E(ANGL)=4.503 | | E(DIHE)=1.726 E(IMPR)=2.729 E(VDW )=3.893 E(ELEC)=5.131 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.78748 1.89353 0.49786 velocity [A/ps] : 3.44237 0.21489 1.40875 ang. mom. [amu A/ps] : 771.46042 858.63134 100.31125 kin. ener. [Kcal/mol] : 2.05887 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR>write coor end REMARK FILENAME="stdout" REMARK TRYPTOPHAN BUILT AND MINIMIZED WITH SD 50 STEPS, ABNR 500 STEP, REMARK AND CG 50 STEPS REMARK EPS=R POTENTIAL REMARK DATE:11-Jun-07 15:22:18 created by user: schwitrs ATOM 1 HT1 TRP 1 1.095 2.883 -0.967 1.00 0.00 TRYP ATOM 2 HT2 TRP 1 -0.019 2.033 -0.003 1.00 0.00 TRYP ATOM 3 N TRP 1 0.716 2.767 -0.002 1.00 0.00 TRYP ATOM 4 HT3 TRP 1 0.548 3.646 0.525 1.00 0.00 TRYP ATOM 5 CA TRP 1 1.869 2.104 0.675 1.00 0.00 TRYP ATOM 6 CB TRP 1 2.938 2.303 -0.398 1.00 0.00 TRYP ATOM 7 CG TRP 1 3.937 1.178 -0.689 1.00 0.00 TRYP ATOM 8 CD2 TRP 1 4.315 0.686 -1.898 1.00 0.00 TRYP ATOM 9 CE2 TRP 1 5.487 0.070 -1.615 1.00 0.00 TRYP ATOM 10 CE3 TRP 1 3.769 0.774 -3.155 1.00 0.00 TRYP ATOM 11 CD1 TRP 1 4.813 0.775 0.290 1.00 0.00 TRYP ATOM 12 NE1 TRP 1 5.727 0.046 -0.320 1.00 0.00 TRYP ATOM 13 HE1 TRP 1 6.094 -0.743 0.127 1.00 0.00 TRYP ATOM 14 CZ2 TRP 1 6.138 -0.677 -2.563 1.00 0.00 TRYP ATOM 15 CZ3 TRP 1 4.472 0.108 -4.148 1.00 0.00 TRYP ATOM 16 CH2 TRP 1 5.636 -0.605 -3.856 1.00 0.00 TRYP ATOM 17 C TRP 1 2.303 2.308 2.130 1.00 0.00 TRYP ATOM 18 OT1 TRP 1 2.030 3.448 2.478 1.00 0.00 TRYP ATOM 19 OT2 TRP 1 2.726 1.365 2.770 1.00 0.00 TRYP END X-PLOR> X-PLOR>!!!!! section 6 { test minimization to make sure nothing is screwed up } X-PLOR>mini powell POWELL> NSTEP=10 POWELL>end POWELL: number of degrees of freedom= 36 SHAKEA: coordinates SHAKEd in 1 iterations. SHAKEF: forces SHAKEd in 85 iterations. --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-37.267 grad(E)=23.527 E(BOND)=1.729 E(ANGL)=18.561 | | E(DIHE)=5.002 E(IMPR)=9.458 E(VDW )=-1.712 E(ELEC)=-70.304 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 94 iterations. SHAKEF: forces SHAKEd in 89 iterations. --------------- cycle= 2 ------ stepsize= 0.0013 ----------------------- | Etotal =-44.148 grad(E)=24.209 E(BOND)=1.729 E(ANGL)=10.777 | | E(DIHE)=4.980 E(IMPR)=10.326 E(VDW )=-2.191 E(ELEC)=-69.769 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 77 iterations. SHAKEF: forces SHAKEd in 89 iterations. --------------- cycle= 3 ------ stepsize= -0.0003 ----------------------- | Etotal =-44.823 grad(E)=21.162 E(BOND)=1.729 E(ANGL)=11.937 | | E(DIHE)=4.984 E(IMPR)=8.492 E(VDW )=-2.079 E(ELEC)=-69.886 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEF: forces SHAKEd in 101 iterations. SHAKEA: coordinates SHAKEd in 68 iterations. SHAKEF: forces SHAKEd in 93 iterations. --------------- cycle= 4 ------ stepsize= 0.0010 ----------------------- | Etotal =-50.145 grad(E)=15.929 E(BOND)=1.729 E(ANGL)=9.261 | | E(DIHE)=4.850 E(IMPR)=6.012 E(VDW )=-2.410 E(ELEC)=-69.588 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 53 iterations. SHAKEF: forces SHAKEd in 94 iterations. --------------- cycle= 5 ------ stepsize= 0.0001 ----------------------- | Etotal =-50.168 grad(E)=16.001 E(BOND)=1.729 E(ANGL)=9.245 | | E(DIHE)=4.842 E(IMPR)=6.017 E(VDW )=-2.430 E(ELEC)=-69.570 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEF: forces SHAKEd in 82 iterations. SHAKEA: coordinates SHAKEd in 38 iterations. SHAKEF: forces SHAKEd in 91 iterations. --------------- cycle= 6 ------ stepsize= 0.0011 ----------------------- | Etotal =-51.375 grad(E)=15.384 E(BOND)=1.729 E(ANGL)=8.492 | | E(DIHE)=4.838 E(IMPR)=6.052 E(VDW )=-2.519 E(ELEC)=-69.967 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 68 iterations. SHAKEF: forces SHAKEd in 81 iterations. --------------- cycle= 7 ------ stepsize= 0.0036 ----------------------- | Etotal =-53.116 grad(E)=15.967 E(BOND)=1.729 E(ANGL)=7.325 | | E(DIHE)=4.820 E(IMPR)=6.979 E(VDW )=-2.613 E(ELEC)=-71.357 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEF: forces SHAKEd in 89 iterations. SHAKEA: coordinates SHAKEd in 74 iterations. SHAKEF: forces SHAKEd in 81 iterations. --------------- cycle= 8 ------ stepsize= 0.0017 ----------------------- | Etotal =-56.041 grad(E)=15.046 E(BOND)=1.729 E(ANGL)=6.227 | | E(DIHE)=4.754 E(IMPR)=7.071 E(VDW )=-2.347 E(ELEC)=-73.475 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 13 iterations. SHAKEF: forces SHAKEd in 81 iterations. --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-56.041 grad(E)=15.038 E(BOND)=1.729 E(ANGL)=6.227 | | E(DIHE)=4.754 E(IMPR)=7.068 E(VDW )=-2.348 E(ELEC)=-73.470 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEF: forces SHAKEd in 99 iterations. SHAKEA: coordinates SHAKEd in 52 iterations. SHAKEF: forces SHAKEd in 97 iterations. --------------- cycle= 10 ------ stepsize= 0.0017 ----------------------- | Etotal =-57.590 grad(E)=14.810 E(BOND)=1.729 E(ANGL)=5.999 | | E(DIHE)=4.685 E(IMPR)=7.157 E(VDW )=-1.949 E(ELEC)=-75.211 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR>write coor end REMARK FILENAME="stdout" REMARK TRYPTOPHAN BUILT AND MINIMIZED WITH SD 50 STEPS, ABNR 500 STEP, REMARK AND CG 50 STEPS REMARK EPS=R POTENTIAL REMARK DATE:11-Jun-07 15:22:18 created by user: schwitrs ATOM 1 HT1 TRP 1 0.837 3.014 -0.909 1.00 0.00 TRYP ATOM 2 HT2 TRP 1 -0.186 2.147 0.165 1.00 0.00 TRYP ATOM 3 N TRP 1 0.689 2.699 0.074 1.00 0.00 TRYP ATOM 4 HT3 TRP 1 0.606 3.555 0.655 1.00 0.00 TRYP ATOM 5 CA TRP 1 1.918 1.974 0.513 1.00 0.00 TRYP ATOM 6 CB TRP 1 3.081 2.445 -0.358 1.00 0.00 TRYP ATOM 7 CG TRP 1 3.994 1.262 -0.700 1.00 0.00 TRYP ATOM 8 CD2 TRP 1 4.336 0.736 -1.905 1.00 0.00 TRYP ATOM 9 CE2 TRP 1 5.448 0.024 -1.607 1.00 0.00 TRYP ATOM 10 CE3 TRP 1 3.769 0.774 -3.155 1.00 0.00 TRYP ATOM 11 CD1 TRP 1 4.813 0.775 0.290 1.00 0.00 TRYP ATOM 12 NE1 TRP 1 5.727 0.046 -0.320 1.00 0.00 TRYP ATOM 13 HE1 TRP 1 6.094 -0.743 0.127 1.00 0.00 TRYP ATOM 14 CZ2 TRP 1 6.138 -0.677 -2.563 1.00 0.00 TRYP ATOM 15 CZ3 TRP 1 4.472 0.108 -4.148 1.00 0.00 TRYP ATOM 16 CH2 TRP 1 5.636 -0.605 -3.856 1.00 0.00 TRYP ATOM 17 C TRP 1 2.185 2.323 1.981 1.00 0.00 TRYP ATOM 18 OT1 TRP 1 1.920 3.459 2.343 1.00 0.00 TRYP ATOM 19 OT2 TRP 1 2.628 1.466 2.721 1.00 0.00 TRYP END X-PLOR> X-PLOR>read dynamics READ-TRAJectory> input=crd2.dat begin=102 stop=102 ASSFIL: file /home/schwitrs/xplor/test/crd2.dat opened. READ-TRAJectory>end REMARKS FILENAME="/home/schwitrs/xplor/test/crd2.dat" REMARKS TRYPTOPHAN BUILT AND MINIMIZED WITH SD 50 STEPS, ABNR 500 STEP, REMARKS AND CG 50 STEPS REMARKS EPS=R POTENTIAL REMARKS DATE:11-Jun-07 15:22:18 created by user: schwitrs READC: reading file= 1 ISTART= 102 READC: 12 atoms were "free" READC: SKIP not compatible. Modified READC: NUNIt= 1 READC: BEGIn= 102 SKIP= 2 STOP= 102 READC: TIMEstep= 0.00200000 ps header= CORD READC: complete. 1 coordinate sets were passed to calling routine READ-TRAJectory: frame # 102 has been copied to the main coordinate set. X-PLOR>display $status COMPLETE X-PLOR>close crd2.dat end X-PLOR>open crd2.dat access=append end close crd2.dat disp=delete end ASSFIL: file /home/schwitrs/xplor/test/crd2.dat opened. X-PLOR>write coor end REMARK FILENAME="stdout" REMARK TRYPTOPHAN BUILT AND MINIMIZED WITH SD 50 STEPS, ABNR 500 STEP, REMARK AND CG 50 STEPS REMARK EPS=R POTENTIAL REMARK DATE:11-Jun-07 15:22:18 created by user: schwitrs ATOM 1 HT1 TRP 1 -0.318 2.041 -0.136 1.00 0.00 TRYP ATOM 2 HT2 TRP 1 0.839 2.232 -1.573 1.00 0.00 TRYP ATOM 3 N TRP 1 0.468 1.728 -0.745 1.00 0.00 TRYP ATOM 4 HT3 TRP 1 0.486 0.693 -0.835 1.00 0.00 TRYP ATOM 5 CA TRP 1 1.569 1.773 0.262 1.00 0.00 TRYP ATOM 6 CB TRP 1 2.887 2.225 -0.365 1.00 0.00 TRYP ATOM 7 CG TRP 1 3.891 1.109 -0.673 1.00 0.00 TRYP ATOM 8 CD2 TRP 1 4.241 0.589 -1.879 1.00 0.00 TRYP ATOM 9 CE2 TRP 1 5.412 -0.029 -1.597 1.00 0.00 TRYP ATOM 10 CE3 TRP 1 3.769 0.774 -3.155 1.00 0.00 TRYP ATOM 11 CD1 TRP 1 4.813 0.775 0.290 1.00 0.00 TRYP ATOM 12 NE1 TRP 1 5.727 0.046 -0.320 1.00 0.00 TRYP ATOM 13 HE1 TRP 1 6.094 -0.743 0.127 1.00 0.00 TRYP ATOM 14 CZ2 TRP 1 6.138 -0.677 -2.563 1.00 0.00 TRYP ATOM 15 CZ3 TRP 1 4.472 0.108 -4.148 1.00 0.00 TRYP ATOM 16 CH2 TRP 1 5.636 -0.605 -3.856 1.00 0.00 TRYP ATOM 17 C TRP 1 1.230 2.511 1.561 1.00 0.00 TRYP ATOM 18 OT1 TRP 1 0.975 3.697 1.409 1.00 0.00 TRYP ATOM 19 OT2 TRP 1 1.024 1.787 2.516 1.00 0.00 TRYP END X-PLOR> X-PLOR>read trajectory READ-TRAJectory> input=vel2.dat begin=198 stop=200 skip=2 ASSFIL: file /home/schwitrs/xplor/test/vel2.dat opened. READ-TRAJectory>end REMARKS FILENAME="/home/schwitrs/xplor/test/vel2.dat" REMARKS TRYPTOPHAN BUILT AND MINIMIZED WITH SD 50 STEPS, ABNR 500 STEP, REMARKS AND CG 50 STEPS REMARKS EPS=R POTENTIAL REMARKS DATE:11-Jun-07 15:22:18 created by user: schwitrs READC: reading file= 1 ISTART= 102 READC: 12 atoms were "free" READC: NUNIt= 1 READC: BEGIn= 198 SKIP= 2 STOP= 200 READC: TIMEstep= 0.00200000 ps header= VELD READ-TRAJectory: frame # 198 has been copied to the main coordinate set. X-PLOR>display $status READ X-PLOR>read trajectory next end READC: complete. 2 coordinate sets were passed to calling routine READCP: trajectory number 200 has been copied to the main coordinate set X-PLOR>display $status COMPLETE X-PLOR> X-PLOR>close vel2.dat end X-PLOR>open vel2.dat access=append end close vel2.dat disp=delete end ASSFIL: file /home/schwitrs/xplor/test/vel2.dat opened. X-PLOR>write coor end REMARK FILENAME="stdout" REMARK TRYPTOPHAN BUILT AND MINIMIZED WITH SD 50 STEPS, ABNR 500 STEP, REMARK AND CG 50 STEPS REMARK EPS=R POTENTIAL REMARK DATE:11-Jun-07 15:22:18 created by user: schwitrs ATOM 1 HT1 TRP 1 -3.607 -0.237 -0.549 1.00 0.00 TRYP ATOM 2 HT2 TRP 1 1.141 -0.813 0.559 1.00 0.00 TRYP ATOM 3 N TRP 1 0.122 0.238 0.913 1.00 0.00 TRYP ATOM 4 HT3 TRP 1 2.563 0.760 0.846 1.00 0.00 TRYP ATOM 5 CA TRP 1 0.320 -0.393 -0.049 1.00 0.00 TRYP ATOM 6 CB TRP 1 0.156 0.206 -0.098 1.00 0.00 TRYP ATOM 7 CG TRP 1 0.126 0.165 -0.045 1.00 0.00 TRYP ATOM 8 CD2 TRP 1 0.145 0.194 -0.050 1.00 0.00 TRYP ATOM 9 CE2 TRP 1 0.079 0.087 -0.014 1.00 0.00 TRYP ATOM 10 CE3 TRP 1 0.000 0.000 0.000 1.00 0.00 TRYP ATOM 11 CD1 TRP 1 0.000 0.000 0.000 1.00 0.00 TRYP ATOM 12 NE1 TRP 1 0.000 0.000 0.000 1.00 0.00 TRYP ATOM 13 HE1 TRP 1 0.000 0.000 0.000 1.00 0.00 TRYP ATOM 14 CZ2 TRP 1 0.000 0.000 0.000 1.00 0.00 TRYP ATOM 15 CZ3 TRP 1 0.000 0.000 0.000 1.00 0.00 TRYP ATOM 16 CH2 TRP 1 0.000 0.000 0.000 1.00 0.00 TRYP ATOM 17 C TRP 1 0.171 -0.102 -0.047 1.00 0.00 TRYP ATOM 18 OT1 TRP 1 0.241 -0.100 0.002 1.00 0.00 TRYP ATOM 19 OT2 TRP 1 0.163 -0.127 -0.079 1.00 0.00 TRYP END X-PLOR> X-PLOR>!!!!! section 9 { test thermalization and equilibration } X-PLOR>coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR>coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR>set seed=311 end X-PLOR>dynamics verlet DYNAmics> NSTEP=100 TIMESTEP=0.002 DYNAmics> NTRFRQ=0 DYNAmics> NPRINT=5 IPRFRQ=10 DYNAmics> FIRSTT=250.0 IASVEL=MAXWELL FINALT=300.0 TEMINC=25.1 IHTFRQ=10 IEQFRQ=10 DYNAmics> save=sav2.dat ISVFRQ=100 DYNAmics> ? DCNTRL: Langevin-Verlet-integrator NSTEp= 100 TIMEstep= 0.0020000 ps DCNTRL-statistics: IPRFrq= 10 DCNTRL-save-options: NSAVC= 0 NSAVV= 0 ISVFrq= 100 NPRInt= 5 DCNTRL-V-assignment: FIRStt= 250.000 IASVel=MAXW DCNTRL-V-scaling: ISCFrq= 0 HEAT= 1.0000 ISCVel= 0 DCNTRL-CM-options: NTRFrq= 0 DCNTRL-heating: IHTFrq= 10 FINAlt= 300.00 IASOrs= 0 TEMInc= 25.10 DCNTRL-equilibration: IEQFrq= 10 ICHEcw= 0 TWINdh= 5.000 TWINdl= -5.000 DCNTRL-langevin: ILBFrq= 0 TBATh= 298.000 RBUF= 0.000 ORIGin=( 0.000000 0.000000 0.000000 ) Verlet algorithm is used. DYNAmics>end DYNAMC: number of degrees of freedom= 21 ASSVEL: velocities assigned at 250.0000 K, SEED= 311.000000 ASSVEL: maxwell distribution SHAKEA: coordinates SHAKEd in 1 iterations. HBONDS: allocating space for 4 h-bond interactions. HBONDS: 2 distance exclusions and 5 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-49.149 E(kin)=12.341 temperature=591.464 | | Etotal =-61.490 grad(E)=13.008 E(BOND)=1.729 E(ANGL)=4.963 | | E(DIHE)=3.599 E(IMPR)=6.918 E(VDW )=-2.060 E(ELEC)=-76.640 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 44 iterations. SHAKEA: coordinates SHAKEd in 53 iterations. SHAKEA: coordinates SHAKEd in 46 iterations. SHAKEA: coordinates SHAKEd in 40 iterations. SHAKEA: coordinates SHAKEd in 52 iterations. SHAKEA: coordinates SHAKEd in 60 iterations. --------------- step= 5 at 0.01000 ps -------------------------------- | E(kin)+E(total)=-52.215 E(kin)=7.867 temperature=377.057 | | Etotal =-60.083 grad(E)=16.446 E(BOND)=1.729 E(ANGL)=8.453 | | E(DIHE)=3.438 E(IMPR)=6.203 E(VDW )=-1.022 E(ELEC)=-78.883 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 60 iterations. SHAKEA: coordinates SHAKEd in 52 iterations. SHAKEA: coordinates SHAKEd in 45 iterations. SHAKEA: coordinates SHAKEd in 52 iterations. SHAKEA: coordinates SHAKEd in 59 iterations. --------------- step= 10 at 0.02000 ps -------------------------------- | E(kin)+E(total)=-52.166 E(kin)=7.898 temperature=378.499 | | Etotal =-60.063 grad(E)=16.493 E(BOND)=1.729 E(ANGL)=9.135 | | E(DIHE)=2.856 E(IMPR)=5.663 E(VDW )=-0.642 E(ELEC)=-78.805 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 10 steps ----------------------------- | E(kin)+E(total)=-52.145 E(kin)=7.357 temperature=352.597 | | Etotal =-59.502 grad(E)=16.614 E(BOND)=1.729 E(ANGL)=8.641 | | E(DIHE)=3.320 E(IMPR)=6.384 E(VDW )=-1.066 E(ELEC)=-78.510 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10 steps ----------------------- | E(kin)+E(total)=0.059 E(kin)=0.705 temperature=33.805 | | Etotal =0.761 grad(E)=0.891 E(BOND)=0.000 E(ANGL)=1.148 | | E(DIHE)=0.226 E(IMPR)=0.649 E(VDW )=0.479 E(ELEC)=0.554 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SCAVEL: uniform scaling. HEAT= 0.8833 SCAVEL: Velocities have been scaled, TOLD= 378.4988, TNEW= 295.3085 SHAKEA: coordinates SHAKEd in 1 iterations. --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-53.902 E(kin)=6.162 temperature=295.308 | | Etotal =-60.063 grad(E)=16.493 E(BOND)=1.729 E(ANGL)=9.135 | | E(DIHE)=2.856 E(IMPR)=5.663 E(VDW )=-0.642 E(ELEC)=-78.805 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 53 iterations. SHAKEA: coordinates SHAKEd in 64 iterations. HBONDS: allocating space for 4 h-bond interactions. HBONDS: 2 distance exclusions and 5 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present SHAKEA: coordinates SHAKEd in 62 iterations. SHAKEA: coordinates SHAKEd in 57 iterations. SHAKEA: coordinates SHAKEd in 45 iterations. SHAKEA: coordinates SHAKEd in 32 iterations. --------------- step= 15 at 0.03000 ps -------------------------------- | E(kin)+E(total)=-53.891 E(kin)=8.158 temperature=390.993 | | Etotal =-62.049 grad(E)=17.863 E(BOND)=1.729 E(ANGL)=10.211 | | E(DIHE)=1.939 E(IMPR)=5.602 E(VDW )=-0.208 E(ELEC)=-81.322 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 49 iterations. SHAKEA: coordinates SHAKEd in 57 iterations. SHAKEA: coordinates SHAKEd in 64 iterations. SHAKEA: coordinates SHAKEd in 58 iterations. HBONDS: allocating space for 4 h-bond interactions. HBONDS: 2 distance exclusions and 5 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present SHAKEA: coordinates SHAKEd in 58 iterations. --------------- step= 20 at 0.04000 ps -------------------------------- | E(kin)+E(total)=-53.887 E(kin)=8.911 temperature=427.047 | | Etotal =-62.798 grad(E)=16.509 E(BOND)=1.729 E(ANGL)=9.907 | | E(DIHE)=0.971 E(IMPR)=5.686 E(VDW )=0.114 E(ELEC)=-81.204 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 10 steps ----------------------------- | E(kin)+E(total)=-53.915 E(kin)=8.228 temperature=394.326 | | Etotal =-62.143 grad(E)=16.752 E(BOND)=1.729 E(ANGL)=9.946 | | E(DIHE)=1.831 E(IMPR)=5.398 E(VDW )=-0.168 E(ELEC)=-80.878 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10 steps ----------------------- | E(kin)+E(total)=0.048 E(kin)=0.786 temperature=37.669 | | Etotal =0.801 grad(E)=0.676 E(BOND)=0.000 E(ANGL)=0.627 | | E(DIHE)=0.546 E(IMPR)=0.215 E(VDW )=0.382 E(ELEC)=0.936 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- DCNTRL: switch from heating to equilibration at step 20 SCAVEL: uniform scaling. HEAT= 0.8722 SCAVEL: Velocities have been scaled, TOLD= 427.0469, TNEW= 324.8941 SHAKEA: coordinates SHAKEd in 1 iterations. --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-56.019 E(kin)=6.779 temperature=324.894 | | Etotal =-62.798 grad(E)=16.509 E(BOND)=1.729 E(ANGL)=9.907 | | E(DIHE)=0.971 E(IMPR)=5.686 E(VDW )=0.114 E(ELEC)=-81.204 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 39 iterations. SHAKEA: coordinates SHAKEd in 39 iterations. SHAKEA: coordinates SHAKEd in 49 iterations. SHAKEA: coordinates SHAKEd in 52 iterations. SHAKEA: coordinates SHAKEd in 52 iterations. SHAKEA: coordinates SHAKEd in 49 iterations. --------------- step= 25 at 0.05000 ps -------------------------------- | E(kin)+E(total)=-56.024 E(kin)=7.208 temperature=345.447 | | Etotal =-63.231 grad(E)=14.672 E(BOND)=1.729 E(ANGL)=9.769 | | E(DIHE)=0.824 E(IMPR)=5.537 E(VDW )=-0.068 E(ELEC)=-81.022 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- HBONDS: allocating space for 4 h-bond interactions. HBONDS: 2 distance exclusions and 4 angle exclusions HBONDS: 0 fixed h-bonds, currently 2 h-bonds present SHAKEA: coordinates SHAKEd in 31 iterations. SHAKEA: coordinates SHAKEd in 37 iterations. SHAKEA: coordinates SHAKEd in 50 iterations. SHAKEA: coordinates SHAKEd in 58 iterations. SHAKEA: coordinates SHAKEd in 57 iterations. --------------- step= 30 at 0.06000 ps -------------------------------- | E(kin)+E(total)=-55.986 E(kin)=5.001 temperature=239.680 | | Etotal =-60.987 grad(E)=16.794 E(BOND)=1.729 E(ANGL)=11.842 | | E(DIHE)=1.745 E(IMPR)=4.772 E(VDW )=-0.570 E(ELEC)=-80.505 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 10 steps ----------------------------- | E(kin)+E(total)=-56.062 E(kin)=7.038 temperature=337.309 | | Etotal =-63.100 grad(E)=15.213 E(BOND)=1.729 E(ANGL)=9.809 | | E(DIHE)=1.046 E(IMPR)=5.383 E(VDW )=-0.157 E(ELEC)=-80.911 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10 steps ----------------------- | E(kin)+E(total)=0.046 E(kin)=1.008 temperature=48.287 | | Etotal =1.043 grad(E)=1.038 E(BOND)=0.000 E(ANGL)=1.122 | | E(DIHE)=0.347 E(IMPR)=0.326 E(VDW )=0.175 E(ELEC)=0.186 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SCAVEL: uniform scaling. HEAT= 0.9431 SCAVEL: Velocities have been scaled, TOLD= 239.6799, TNEW= 213.1693 SHAKEA: coordinates SHAKEd in 1 iterations. --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-56.539 E(kin)=4.448 temperature=213.169 | | Etotal =-60.987 grad(E)=16.794 E(BOND)=1.729 E(ANGL)=11.842 | | E(DIHE)=1.745 E(IMPR)=4.772 E(VDW )=-0.570 E(ELEC)=-80.505 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 49 iterations. SHAKEA: coordinates SHAKEd in 58 iterations. SHAKEA: coordinates SHAKEd in 57 iterations. SHAKEA: coordinates SHAKEd in 56 iterations. SHAKEA: coordinates SHAKEd in 59 iterations. SHAKEA: coordinates SHAKEd in 64 iterations. --------------- step= 35 at 0.07000 ps -------------------------------- | E(kin)+E(total)=-56.573 E(kin)=5.348 temperature=256.291 | | Etotal =-61.920 grad(E)=14.938 E(BOND)=1.729 E(ANGL)=8.721 | | E(DIHE)=2.360 E(IMPR)=4.713 E(VDW )=-1.709 E(ELEC)=-77.734 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 58 iterations. HBONDS: allocating space for 5 h-bond interactions. HBONDS: 2 distance exclusions and 4 angle exclusions HBONDS: 0 fixed h-bonds, currently 2 h-bonds present SHAKEA: coordinates SHAKEd in 51 iterations. SHAKEA: coordinates SHAKEd in 37 iterations. SHAKEA: coordinates SHAKEd in 37 iterations. SHAKEA: coordinates SHAKEd in 50 iterations. --------------- step= 40 at 0.08000 ps -------------------------------- | E(kin)+E(total)=-56.561 E(kin)=4.621 temperature=221.469 | | Etotal =-61.183 grad(E)=14.922 E(BOND)=1.729 E(ANGL)=8.711 | | E(DIHE)=2.495 E(IMPR)=5.579 E(VDW )=-2.915 E(ELEC)=-76.780 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 10 steps ----------------------------- | E(kin)+E(total)=-56.618 E(kin)=5.533 temperature=265.180 | | Etotal =-62.151 grad(E)=15.417 E(BOND)=1.729 E(ANGL)=8.427 | | E(DIHE)=2.312 E(IMPR)=5.109 E(VDW )=-1.863 E(ELEC)=-77.864 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10 steps ----------------------- | E(kin)+E(total)=0.036 E(kin)=0.442 temperature=21.187 | | Etotal =0.473 grad(E)=0.799 E(BOND)=0.000 E(ANGL)=0.991 | | E(DIHE)=0.203 E(IMPR)=0.301 E(VDW )=0.723 E(ELEC)=1.181 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SCAVEL: uniform scaling. HEAT= 1.0636 SCAVEL: Velocities have been scaled, TOLD= 221.4688, TNEW= 250.5492 SHAKEA: coordinates SHAKEd in 1 iterations. --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-55.955 E(kin)=5.228 temperature=250.549 | | Etotal =-61.183 grad(E)=14.922 E(BOND)=1.729 E(ANGL)=8.711 | | E(DIHE)=2.495 E(IMPR)=5.579 E(VDW )=-2.915 E(ELEC)=-76.780 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 43 iterations. SHAKEA: coordinates SHAKEd in 54 iterations. SHAKEA: coordinates SHAKEd in 57 iterations. SHAKEA: coordinates SHAKEd in 20 iterations. SHAKEA: coordinates SHAKEd in 50 iterations. SHAKEA: coordinates SHAKEd in 48 iterations. --------------- step= 45 at 0.09000 ps -------------------------------- | E(kin)+E(total)=-55.931 E(kin)=3.724 temperature=178.472 | | Etotal =-59.655 grad(E)=15.441 E(BOND)=1.729 E(ANGL)=9.530 | | E(DIHE)=2.401 E(IMPR)=6.825 E(VDW )=-3.054 E(ELEC)=-77.087 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 32 iterations. SHAKEA: coordinates SHAKEd in 52 iterations. SHAKEA: coordinates SHAKEd in 60 iterations. SHAKEA: coordinates SHAKEd in 46 iterations. SHAKEA: coordinates SHAKEd in 39 iterations. --------------- step= 50 at 0.10000 ps -------------------------------- | E(kin)+E(total)=-55.970 E(kin)=3.937 temperature=188.679 | | Etotal =-59.907 grad(E)=15.726 E(BOND)=1.729 E(ANGL)=8.411 | | E(DIHE)=2.217 E(IMPR)=6.469 E(VDW )=-3.473 E(ELEC)=-75.259 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 10 steps ----------------------------- | E(kin)+E(total)=-56.005 E(kin)=4.692 temperature=224.857 | | Etotal =-60.697 grad(E)=14.557 E(BOND)=1.729 E(ANGL)=8.517 | | E(DIHE)=2.383 E(IMPR)=6.388 E(VDW )=-3.200 E(ELEC)=-76.514 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10 steps ----------------------- | E(kin)+E(total)=0.045 E(kin)=0.642 temperature=30.750 | | Etotal =0.678 grad(E)=0.735 E(BOND)=0.000 E(ANGL)=0.622 | | E(DIHE)=0.085 E(IMPR)=0.333 E(VDW )=0.179 E(ELEC)=0.745 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SCAVEL: uniform scaling. HEAT= 1.1551 SCAVEL: Velocities have been scaled, TOLD= 188.6790, TNEW= 251.7317 SHAKEA: coordinates SHAKEd in 1 iterations. --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-54.654 E(kin)=5.253 temperature=251.732 | | Etotal =-59.907 grad(E)=15.726 E(BOND)=1.729 E(ANGL)=8.411 | | E(DIHE)=2.217 E(IMPR)=6.469 E(VDW )=-3.473 E(ELEC)=-75.259 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 34 iterations. SHAKEA: coordinates SHAKEd in 44 iterations. SHAKEA: coordinates SHAKEd in 52 iterations. SHAKEA: coordinates SHAKEd in 60 iterations. SHAKEA: coordinates SHAKEd in 54 iterations. SHAKEA: coordinates SHAKEd in 46 iterations. --------------- step= 55 at 0.11000 ps -------------------------------- | E(kin)+E(total)=-54.646 E(kin)=4.559 temperature=218.497 | | Etotal =-59.206 grad(E)=18.643 E(BOND)=1.729 E(ANGL)=10.497 | | E(DIHE)=1.547 E(IMPR)=6.069 E(VDW )=-3.338 E(ELEC)=-75.709 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 39 iterations. SHAKEA: coordinates SHAKEd in 48 iterations. SHAKEA: coordinates SHAKEd in 56 iterations. SHAKEA: coordinates SHAKEd in 64 iterations. HBONDS: allocating space for 5 h-bond interactions. HBONDS: 2 distance exclusions and 4 angle exclusions HBONDS: 0 fixed h-bonds, currently 2 h-bonds present SHAKEA: coordinates SHAKEd in 63 iterations. --------------- step= 60 at 0.12000 ps -------------------------------- | E(kin)+E(total)=-54.752 E(kin)=9.711 temperature=465.411 | | Etotal =-64.463 grad(E)=13.962 E(BOND)=1.729 E(ANGL)=7.162 | | E(DIHE)=0.624 E(IMPR)=5.475 E(VDW )=-3.372 E(ELEC)=-76.081 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 10 steps ----------------------------- | E(kin)+E(total)=-54.677 E(kin)=6.162 temperature=295.304 | | Etotal =-60.839 grad(E)=16.880 E(BOND)=1.729 E(ANGL)=9.210 | | E(DIHE)=1.407 E(IMPR)=5.854 E(VDW )=-3.380 E(ELEC)=-75.659 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10 steps ----------------------- | E(kin)+E(total)=0.074 E(kin)=1.992 temperature=95.459 | | Etotal =2.051 grad(E)=1.599 E(BOND)=0.000 E(ANGL)=1.290 | | E(DIHE)=0.506 E(IMPR)=0.288 E(VDW )=0.048 E(ELEC)=0.236 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SCAVEL: uniform scaling. HEAT= 1.0079 SCAVEL: Velocities have been scaled, TOLD= 465.4114, TNEW= 472.8131 SHAKEA: coordinates SHAKEd in 1 iterations. --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-54.598 E(kin)=9.865 temperature=472.813 | | Etotal =-64.463 grad(E)=13.962 E(BOND)=1.729 E(ANGL)=7.162 | | E(DIHE)=0.624 E(IMPR)=5.475 E(VDW )=-3.372 E(ELEC)=-76.081 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 60 iterations. SHAKEA: coordinates SHAKEd in 59 iterations. SHAKEA: coordinates SHAKEd in 50 iterations. SHAKEA: coordinates SHAKEd in 53 iterations. SHAKEA: coordinates SHAKEd in 64 iterations. SHAKEA: coordinates SHAKEd in 59 iterations. --------------- step= 65 at 0.13000 ps -------------------------------- | E(kin)+E(total)=-54.581 E(kin)=9.149 temperature=438.470 | | Etotal =-63.730 grad(E)=14.019 E(BOND)=1.729 E(ANGL)=10.098 | | E(DIHE)=0.921 E(IMPR)=5.861 E(VDW )=-2.978 E(ELEC)=-79.362 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- HBONDS: allocating space for 5 h-bond interactions. HBONDS: 2 distance exclusions and 4 angle exclusions HBONDS: 0 fixed h-bonds, currently 2 h-bonds present SHAKEA: coordinates SHAKEd in 56 iterations. SHAKEA: coordinates SHAKEd in 52 iterations. SHAKEA: coordinates SHAKEd in 54 iterations. SHAKEA: coordinates SHAKEd in 61 iterations. SHAKEA: coordinates SHAKEd in 66 iterations. --------------- step= 70 at 0.14000 ps -------------------------------- | E(kin)+E(total)=-54.633 E(kin)=9.851 temperature=472.096 | | Etotal =-64.484 grad(E)=14.423 E(BOND)=1.729 E(ANGL)=9.036 | | E(DIHE)=2.192 E(IMPR)=4.909 E(VDW )=-1.232 E(ELEC)=-81.117 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 10 steps ----------------------------- | E(kin)+E(total)=-54.522 E(kin)=8.810 temperature=422.223 | | Etotal =-63.332 grad(E)=14.839 E(BOND)=1.729 E(ANGL)=9.944 | | E(DIHE)=1.173 E(IMPR)=5.752 E(VDW )=-2.658 E(ELEC)=-79.272 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10 steps ----------------------- | E(kin)+E(total)=0.064 E(kin)=0.604 temperature=28.941 | | Etotal =0.665 grad(E)=0.738 E(BOND)=0.000 E(ANGL)=0.931 | | E(DIHE)=0.569 E(IMPR)=0.348 E(VDW )=0.660 E(ELEC)=1.569 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SCAVEL: uniform scaling. HEAT= 0.8429 SCAVEL: Velocities have been scaled, TOLD= 472.0956, TNEW= 335.4361 SHAKEA: coordinates SHAKEd in 1 iterations. --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-57.485 E(kin)=6.999 temperature=335.436 | | Etotal =-64.484 grad(E)=14.423 E(BOND)=1.729 E(ANGL)=9.036 | | E(DIHE)=2.192 E(IMPR)=4.909 E(VDW )=-1.232 E(ELEC)=-81.117 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 57 iterations. SHAKEA: coordinates SHAKEd in 66 iterations. SHAKEA: coordinates SHAKEd in 70 iterations. SHAKEA: coordinates SHAKEd in 64 iterations. SHAKEA: coordinates SHAKEd in 66 iterations. SHAKEA: coordinates SHAKEd in 64 iterations. --------------- step= 75 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-57.434 E(kin)=3.619 temperature=173.466 | | Etotal =-61.053 grad(E)=17.045 E(BOND)=1.729 E(ANGL)=10.449 | | E(DIHE)=3.119 E(IMPR)=5.063 E(VDW )=0.528 E(ELEC)=-81.940 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 73 iterations. HBONDS: allocating space for 5 h-bond interactions. HBONDS: 2 distance exclusions and 5 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present SHAKEA: coordinates SHAKEd in 66 iterations. SHAKEA: coordinates SHAKEd in 64 iterations. SHAKEA: coordinates SHAKEd in 61 iterations. SHAKEA: coordinates SHAKEd in 63 iterations. --------------- step= 80 at 0.16000 ps -------------------------------- | E(kin)+E(total)=-57.448 E(kin)=3.473 temperature=166.439 | | Etotal =-60.921 grad(E)=16.517 E(BOND)=1.729 E(ANGL)=11.748 | | E(DIHE)=3.439 E(IMPR)=5.066 E(VDW )=1.934 E(ELEC)=-84.836 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 10 steps ----------------------------- | E(kin)+E(total)=-57.405 E(kin)=3.716 temperature=178.106 | | Etotal =-61.121 grad(E)=16.606 E(BOND)=1.729 E(ANGL)=11.197 | | E(DIHE)=3.072 E(IMPR)=4.916 E(VDW )=0.592 E(ELEC)=-82.627 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10 steps ----------------------- | E(kin)+E(total)=0.028 E(kin)=0.953 temperature=45.675 | | Etotal =0.959 grad(E)=0.633 E(BOND)=0.000 E(ANGL)=1.057 | | E(DIHE)=0.323 E(IMPR)=0.161 E(VDW )=0.751 E(ELEC)=1.257 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SCAVEL: uniform scaling. HEAT= 1.2978 SCAVEL: Velocities have been scaled, TOLD= 166.4394, TNEW= 280.3482 SHAKEA: coordinates SHAKEd in 1 iterations. --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-55.071 E(kin)=5.850 temperature=280.348 | | Etotal =-60.921 grad(E)=16.517 E(BOND)=1.729 E(ANGL)=11.748 | | E(DIHE)=3.439 E(IMPR)=5.066 E(VDW )=1.934 E(ELEC)=-84.836 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 54 iterations. SHAKEA: coordinates SHAKEd in 61 iterations. SHAKEA: coordinates SHAKEd in 64 iterations. SHAKEA: coordinates SHAKEd in 61 iterations. SHAKEA: coordinates SHAKEd in 55 iterations. SHAKEA: coordinates SHAKEd in 54 iterations. --------------- step= 85 at 0.17000 ps -------------------------------- | E(kin)+E(total)=-55.033 E(kin)=6.890 temperature=330.214 | | Etotal =-61.923 grad(E)=14.982 E(BOND)=1.729 E(ANGL)=8.204 | | E(DIHE)=3.084 E(IMPR)=7.349 E(VDW )=-0.565 E(ELEC)=-81.725 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 50 iterations. SHAKEA: coordinates SHAKEd in 56 iterations. SHAKEA: coordinates SHAKEd in 61 iterations. SHAKEA: coordinates SHAKEd in 57 iterations. SHAKEA: coordinates SHAKEd in 53 iterations. --------------- step= 90 at 0.18000 ps -------------------------------- | E(kin)+E(total)=-55.042 E(kin)=8.042 temperature=385.442 | | Etotal =-63.084 grad(E)=15.819 E(BOND)=1.729 E(ANGL)=8.028 | | E(DIHE)=1.961 E(IMPR)=6.237 E(VDW )=-2.176 E(ELEC)=-78.862 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 10 steps ----------------------------- | E(kin)+E(total)=-54.973 E(kin)=6.298 temperature=301.844 | | Etotal =-61.271 grad(E)=15.332 E(BOND)=1.729 E(ANGL)=9.523 | | E(DIHE)=2.871 E(IMPR)=6.540 E(VDW )=-0.253 E(ELEC)=-81.681 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10 steps ----------------------- | E(kin)+E(total)=0.049 E(kin)=0.834 temperature=39.984 | | Etotal =0.868 grad(E)=0.350 E(BOND)=0.000 E(ANGL)=1.283 | | E(DIHE)=0.500 E(IMPR)=0.733 E(VDW )=1.740 E(ELEC)=2.196 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SCAVEL: uniform scaling. HEAT= 0.9969 SCAVEL: Velocities have been scaled, TOLD= 385.4418, TNEW= 383.0870 SHAKEA: coordinates SHAKEd in 1 iterations. --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-55.091 E(kin)=7.993 temperature=383.087 | | Etotal =-63.084 grad(E)=15.819 E(BOND)=1.729 E(ANGL)=8.028 | | E(DIHE)=1.961 E(IMPR)=6.237 E(VDW )=-2.176 E(ELEC)=-78.862 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 50 iterations. SHAKEA: coordinates SHAKEd in 49 iterations. SHAKEA: coordinates SHAKEd in 47 iterations. HBONDS: allocating space for 4 h-bond interactions. HBONDS: 2 distance exclusions and 5 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present SHAKEA: coordinates SHAKEd in 58 iterations. SHAKEA: coordinates SHAKEd in 58 iterations. SHAKEA: coordinates SHAKEd in 52 iterations. --------------- step= 95 at 0.19000 ps -------------------------------- | E(kin)+E(total)=-55.110 E(kin)=8.006 temperature=383.711 | | Etotal =-63.116 grad(E)=17.317 E(BOND)=1.729 E(ANGL)=8.385 | | E(DIHE)=0.810 E(IMPR)=5.887 E(VDW )=-3.003 E(ELEC)=-76.924 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 47 iterations. SHAKEA: coordinates SHAKEd in 45 iterations. SHAKEA: coordinates SHAKEd in 51 iterations. SHAKEA: coordinates SHAKEd in 63 iterations. SHAKEA: coordinates SHAKEd in 66 iterations. --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-55.048 E(kin)=6.988 temperature=334.884 | | Etotal =-62.036 grad(E)=15.651 E(BOND)=1.729 E(ANGL)=8.689 | | E(DIHE)=0.640 E(IMPR)=5.171 E(VDW )=-3.387 E(ELEC)=-74.877 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 10 steps ----------------------------- | E(kin)+E(total)=-55.017 E(kin)=6.876 temperature=329.553 | | Etotal =-61.893 grad(E)=17.408 E(BOND)=1.729 E(ANGL)=9.246 | | E(DIHE)=0.943 E(IMPR)=5.855 E(VDW )=-2.957 E(ELEC)=-76.710 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10 steps ----------------------- | E(kin)+E(total)=0.067 E(kin)=0.998 temperature=47.847 | | Etotal =1.057 grad(E)=0.754 E(BOND)=0.000 E(ANGL)=0.814 | | E(DIHE)=0.376 E(IMPR)=0.289 E(VDW )=0.384 E(ELEC)=1.211 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SCAVEL: uniform scaling. HEAT= 0.9541 SCAVEL: Velocities have been scaled, TOLD= 334.8843, TNEW= 304.8531 ASSFIL: file /home/schwitrs/xplor/test/sav2.dat opened. WRIDYN: RESTart file was written at step 100 DCNTRL: restart file written at step= 100 CENMAS: Information about center of free masses position [A] : 1.99435 1.56101 -0.19808 velocity [A/ps] : 1.32787 1.63445 0.05964 ang. mom. [amu A/ps] : 172.83005 371.33977 184.91755 kin. ener. [Kcal/mol] : 0.65830 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR>set seed=311 end X-PLOR>dynamics verlet DYNAmics> restart=sav2.dat ASSFIL: file /home/schwitrs/xplor/test/sav2.dat opened. REMARKS FILENAME="/home/schwitrs/xplor/test/sav2.dat" REMARKS TRYPTOPHAN BUILT AND MINIMIZED WITH SD 50 STEPS, ABNR 500 STEP, REMARKS AND CG 50 STEPS REMARKS EPS=R POTENTIAL REMARKS DATE:11-Jun-07 15:22:18 created by user: schwitrs READYN: dynamics restart file was read. Current step= 100 DYNAmics> NSTEP=100 TIMESTEP=0.002 DYNAmics> NTRFRQ=0 DYNAmics> NPRINT=5 IPRFRQ=10 DYNAmics> IASVEL=MAXWELL FIRSTT=250.0 FINALT=300.0 TEMINC=25.1 IHTFRQ=10 IEQFRQ=10 DYNAmics> ICHECW=0 DYNAmics> ? DCNTRL: Langevin-Verlet-integrator NSTEp= 100 TIMEstep= 0.0020000 ps DCNTRL-statistics: IPRFrq= 10 DCNTRL-save-options: NSAVC= 0 NSAVV= 0 ISVFrq= 0 NPRInt= 5 DCNTRL-V-assignment: FIRStt= 250.000 IASVel=MAXW DCNTRL-V-scaling: ISCFrq= 0 HEAT= 1.0000 ISCVel= 0 DCNTRL-CM-options: NTRFrq= 0 DCNTRL-heating: IHTFrq= 10 FINAlt= 300.00 IASOrs= 0 TEMInc= 25.10 DCNTRL-equilibration: IEQFrq= 10 ICHEcw= 0 TWINdh= 5.000 TWINdl= -5.000 DCNTRL-langevin: ILBFrq= 0 TBATh= 298.000 RBUF= 0.000 ORIGin=( 0.000000 0.000000 0.000000 ) Verlet algorithm is used. DYNAmics>end DYNAMC: number of degrees of freedom= 21 ------------------------------------------------------------------------------- DYNLNG: energies from restart file: | Etotal =-62.036 grad(E)=15.651 E(BOND)=1.729 E(ANGL)=8.689 | | E(DIHE)=0.640 E(IMPR)=5.171 E(VDW )=-3.387 E(ELEC)=-74.877 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- DYNLNG: no initialization; re-evaluated energies: | Etotal =-62.036 grad(E)=15.651 E(BOND)=1.729 E(ANGL)=8.689 | | E(DIHE)=0.640 E(IMPR)=5.171 E(VDW )=-3.387 E(ELEC)=-74.877 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 1 iterations. --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-55.675 E(kin)=6.361 temperature=304.853 | | Etotal =-62.036 grad(E)=15.651 E(BOND)=1.729 E(ANGL)=8.689 | | E(DIHE)=0.640 E(IMPR)=5.171 E(VDW )=-3.387 E(ELEC)=-74.877 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 53 iterations. SHAKEA: coordinates SHAKEd in 62 iterations. SHAKEA: coordinates SHAKEd in 50 iterations. HBONDS: allocating space for 4 h-bond interactions. HBONDS: 2 distance exclusions and 4 angle exclusions HBONDS: 0 fixed h-bonds, currently 2 h-bonds present SHAKEA: coordinates SHAKEd in 35 iterations. SHAKEA: coordinates SHAKEd in 44 iterations. SHAKEA: coordinates SHAKEd in 30 iterations. --------------- step= 105 at 0.21000 ps -------------------------------- | E(kin)+E(total)=-55.662 E(kin)=5.897 temperature=282.609 | | Etotal =-61.558 grad(E)=15.248 E(BOND)=1.729 E(ANGL)=7.364 | | E(DIHE)=1.319 E(IMPR)=5.999 E(VDW )=-3.586 E(ELEC)=-74.383 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 46 iterations. SHAKEA: coordinates SHAKEd in 45 iterations. SHAKEA: coordinates SHAKEd in 37 iterations. SHAKEA: coordinates SHAKEd in 13 iterations. SHAKEA: coordinates SHAKEd in 33 iterations. --------------- step= 110 at 0.22000 ps -------------------------------- | E(kin)+E(total)=-55.646 E(kin)=4.518 temperature=216.518 | | Etotal =-60.164 grad(E)=14.976 E(BOND)=1.729 E(ANGL)=6.330 | | E(DIHE)=2.201 E(IMPR)=7.212 E(VDW )=-3.652 E(ELEC)=-73.985 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 10 steps ----------------------------- | E(kin)+E(total)=-55.661 E(kin)=5.670 temperature=271.749 | | Etotal =-61.331 grad(E)=15.251 E(BOND)=1.729 E(ANGL)=7.201 | | E(DIHE)=1.434 E(IMPR)=6.194 E(VDW )=-3.579 E(ELEC)=-74.310 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10 steps ----------------------- | E(kin)+E(total)=0.066 E(kin)=1.227 temperature=58.807 | | Etotal =1.279 grad(E)=0.534 E(BOND)=0.000 E(ANGL)=0.514 | | E(DIHE)=0.478 E(IMPR)=0.784 E(VDW )=0.081 E(ELEC)=0.203 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- DCNTRL: switch from heating to equilibration at step 110 SCAVEL: uniform scaling. HEAT= 1.0507 SCAVEL: Velocities have been scaled, TOLD= 216.5181, TNEW= 239.0274 SHAKEA: coordinates SHAKEd in 1 iterations. --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-55.176 E(kin)=4.987 temperature=239.027 | | Etotal =-60.164 grad(E)=14.976 E(BOND)=1.729 E(ANGL)=6.330 | | E(DIHE)=2.201 E(IMPR)=7.212 E(VDW )=-3.652 E(ELEC)=-73.985 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 30 iterations. SHAKEA: coordinates SHAKEd in 51 iterations. SHAKEA: coordinates SHAKEd in 56 iterations. SHAKEA: coordinates SHAKEd in 58 iterations. SHAKEA: coordinates SHAKEd in 58 iterations. SHAKEA: coordinates SHAKEd in 57 iterations. --------------- step= 115 at 0.23000 ps -------------------------------- | E(kin)+E(total)=-55.142 E(kin)=3.970 temperature=190.290 | | Etotal =-59.112 grad(E)=16.413 E(BOND)=1.729 E(ANGL)=9.571 | | E(DIHE)=2.976 E(IMPR)=6.069 E(VDW )=-3.266 E(ELEC)=-76.191 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 58 iterations. HBONDS: allocating space for 5 h-bond interactions. HBONDS: 2 distance exclusions and 4 angle exclusions HBONDS: 0 fixed h-bonds, currently 2 h-bonds present SHAKEA: coordinates SHAKEd in 59 iterations. SHAKEA: coordinates SHAKEd in 59 iterations. SHAKEA: coordinates SHAKEd in 56 iterations. SHAKEA: coordinates SHAKEd in 52 iterations. --------------- step= 120 at 0.24000 ps -------------------------------- | E(kin)+E(total)=-55.160 E(kin)=4.259 temperature=204.128 | | Etotal =-59.419 grad(E)=17.214 E(BOND)=1.729 E(ANGL)=9.361 | | E(DIHE)=3.287 E(IMPR)=5.587 E(VDW )=-2.057 E(ELEC)=-77.326 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 10 steps ----------------------------- | E(kin)+E(total)=-55.182 E(kin)=4.574 temperature=219.230 | | Etotal =-59.756 grad(E)=15.771 E(BOND)=1.729 E(ANGL)=8.642 | | E(DIHE)=2.945 E(IMPR)=5.991 E(VDW )=-2.897 E(ELEC)=-76.168 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10 steps ----------------------- | E(kin)+E(total)=0.048 E(kin)=0.768 temperature=36.809 | | Etotal =0.808 grad(E)=1.435 E(BOND)=0.000 E(ANGL)=1.646 | | E(DIHE)=0.307 E(IMPR)=0.455 E(VDW )=0.654 E(ELEC)=1.327 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SCAVEL: uniform scaling. HEAT= 1.1698 SCAVEL: Velocities have been scaled, TOLD= 204.1280, TNEW= 279.3340 SHAKEA: coordinates SHAKEd in 1 iterations. --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-53.590 E(kin)=5.828 temperature=279.334 | | Etotal =-59.419 grad(E)=17.214 E(BOND)=1.729 E(ANGL)=9.361 | | E(DIHE)=3.287 E(IMPR)=5.587 E(VDW )=-2.057 E(ELEC)=-77.326 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 48 iterations. SHAKEA: coordinates SHAKEd in 47 iterations. SHAKEA: coordinates SHAKEd in 45 iterations. SHAKEA: coordinates SHAKEd in 47 iterations. SHAKEA: coordinates SHAKEd in 50 iterations. SHAKEA: coordinates SHAKEd in 46 iterations. --------------- step= 125 at 0.25000 ps -------------------------------- | E(kin)+E(total)=-53.512 E(kin)=5.621 temperature=269.374 | | Etotal =-59.133 grad(E)=15.991 E(BOND)=1.729 E(ANGL)=10.012 | | E(DIHE)=2.604 E(IMPR)=5.273 E(VDW )=-1.604 E(ELEC)=-77.147 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 36 iterations. SHAKEA: coordinates SHAKEd in 28 iterations. SHAKEA: coordinates SHAKEd in 46 iterations. SHAKEA: coordinates SHAKEd in 55 iterations. HBONDS: allocating space for 5 h-bond interactions. HBONDS: 1 distance exclusions and 5 angle exclusions HBONDS: 0 fixed h-bonds, currently 2 h-bonds present SHAKEA: coordinates SHAKEd in 61 iterations. --------------- step= 130 at 0.26000 ps -------------------------------- | E(kin)+E(total)=-53.581 E(kin)=8.282 temperature=396.920 | | Etotal =-61.863 grad(E)=16.441 E(BOND)=1.729 E(ANGL)=10.812 | | E(DIHE)=1.595 E(IMPR)=7.020 E(VDW )=-0.780 E(ELEC)=-82.238 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 10 steps ----------------------------- | E(kin)+E(total)=-53.592 E(kin)=7.148 temperature=342.557 | | Etotal =-60.740 grad(E)=16.294 E(BOND)=1.729 E(ANGL)=9.109 | | E(DIHE)=2.452 E(IMPR)=5.900 E(VDW )=-1.537 E(ELEC)=-78.393 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10 steps ----------------------- | E(kin)+E(total)=0.049 E(kin)=1.290 temperature=61.831 | | Etotal =1.323 grad(E)=0.362 E(BOND)=0.000 E(ANGL)=0.891 | | E(DIHE)=0.583 E(IMPR)=0.638 E(VDW )=0.520 E(ELEC)=1.994 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SCAVEL: uniform scaling. HEAT= 0.9358 SCAVEL: Velocities have been scaled, TOLD= 396.9202, TNEW= 347.6093 SHAKEA: coordinates SHAKEd in 1 iterations. --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-54.610 E(kin)=7.253 temperature=347.609 | | Etotal =-61.863 grad(E)=16.441 E(BOND)=1.729 E(ANGL)=10.812 | | E(DIHE)=1.595 E(IMPR)=7.020 E(VDW )=-0.780 E(ELEC)=-82.238 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 46 iterations. SHAKEA: coordinates SHAKEd in 51 iterations. SHAKEA: coordinates SHAKEd in 46 iterations. SHAKEA: coordinates SHAKEd in 56 iterations. SHAKEA: coordinates SHAKEd in 55 iterations. SHAKEA: coordinates SHAKEd in 50 iterations. --------------- step= 135 at 0.27000 ps -------------------------------- | E(kin)+E(total)=-54.556 E(kin)=5.835 temperature=279.646 | | Etotal =-60.391 grad(E)=16.897 E(BOND)=1.729 E(ANGL)=12.733 | | E(DIHE)=1.699 E(IMPR)=6.292 E(VDW )=-0.198 E(ELEC)=-82.647 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 16 iterations. SHAKEA: coordinates SHAKEd in 34 iterations. SHAKEA: coordinates SHAKEd in 30 iterations. SHAKEA: coordinates SHAKEd in 46 iterations. HBONDS: allocating space for 5 h-bond interactions. HBONDS: 2 distance exclusions and 5 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present SHAKEA: coordinates SHAKEd in 43 iterations. --------------- step= 140 at 0.28000 ps -------------------------------- | E(kin)+E(total)=-54.597 E(kin)=6.228 temperature=298.504 | | Etotal =-60.825 grad(E)=17.427 E(BOND)=1.729 E(ANGL)=10.431 | | E(DIHE)=2.323 E(IMPR)=5.805 E(VDW )=-0.207 E(ELEC)=-80.907 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 10 steps ----------------------------- | E(kin)+E(total)=-54.633 E(kin)=6.950 temperature=333.109 | | Etotal =-61.584 grad(E)=16.778 E(BOND)=1.729 E(ANGL)=11.085 | | E(DIHE)=1.823 E(IMPR)=6.323 E(VDW )=-0.287 E(ELEC)=-82.257 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10 steps ----------------------- | E(kin)+E(total)=0.052 E(kin)=1.106 temperature=52.992 | | Etotal =1.154 grad(E)=0.565 E(BOND)=0.000 E(ANGL)=1.458 | | E(DIHE)=0.298 E(IMPR)=0.850 E(VDW )=0.202 E(ELEC)=0.845 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SCAVEL: uniform scaling. HEAT= 0.9490 SCAVEL: Velocities have been scaled, TOLD= 298.5037, TNEW= 268.8341 SHAKEA: coordinates SHAKEd in 1 iterations. --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-55.216 E(kin)=5.609 temperature=268.834 | | Etotal =-60.825 grad(E)=17.427 E(BOND)=1.729 E(ANGL)=10.431 | | E(DIHE)=2.323 E(IMPR)=5.805 E(VDW )=-0.207 E(ELEC)=-80.907 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 43 iterations. SHAKEA: coordinates SHAKEd in 18 iterations. SHAKEA: coordinates SHAKEd in 46 iterations. SHAKEA: coordinates SHAKEd in 50 iterations. SHAKEA: coordinates SHAKEd in 50 iterations. SHAKEA: coordinates SHAKEd in 46 iterations. --------------- step= 145 at 0.29000 ps -------------------------------- | E(kin)+E(total)=-55.218 E(kin)=5.535 temperature=265.276 | | Etotal =-60.754 grad(E)=17.535 E(BOND)=1.729 E(ANGL)=9.254 | | E(DIHE)=2.787 E(IMPR)=5.877 E(VDW )=-0.788 E(ELEC)=-79.612 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 51 iterations. SHAKEA: coordinates SHAKEd in 62 iterations. SHAKEA: coordinates SHAKEd in 63 iterations. SHAKEA: coordinates SHAKEd in 63 iterations. SHAKEA: coordinates SHAKEd in 62 iterations. --------------- step= 150 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-55.222 E(kin)=5.000 temperature=239.633 | | Etotal =-60.222 grad(E)=15.508 E(BOND)=1.729 E(ANGL)=10.577 | | E(DIHE)=3.142 E(IMPR)=5.890 E(VDW )=-2.351 E(ELEC)=-79.209 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 10 steps ----------------------------- | E(kin)+E(total)=-55.254 E(kin)=5.772 temperature=276.610 | | Etotal =-61.026 grad(E)=16.150 E(BOND)=1.729 E(ANGL)=9.534 | | E(DIHE)=2.808 E(IMPR)=5.675 E(VDW )=-1.100 E(ELEC)=-79.672 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10 steps ----------------------- | E(kin)+E(total)=0.051 E(kin)=1.417 temperature=67.897 | | Etotal =1.462 grad(E)=1.858 E(BOND)=0.000 E(ANGL)=1.300 | | E(DIHE)=0.246 E(IMPR)=0.380 E(VDW )=0.731 E(ELEC)=0.540 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SCAVEL: uniform scaling. HEAT= 1.0414 SCAVEL: Velocities have been scaled, TOLD= 239.6331, TNEW= 259.8960 SHAKEA: coordinates SHAKEd in 1 iterations. --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-54.799 E(kin)=5.423 temperature=259.896 | | Etotal =-60.222 grad(E)=15.508 E(BOND)=1.729 E(ANGL)=10.577 | | E(DIHE)=3.142 E(IMPR)=5.890 E(VDW )=-2.351 E(ELEC)=-79.209 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 57 iterations. SHAKEA: coordinates SHAKEd in 59 iterations. SHAKEA: coordinates SHAKEd in 64 iterations. SHAKEA: coordinates SHAKEd in 70 iterations. SHAKEA: coordinates SHAKEd in 73 iterations. SHAKEA: coordinates SHAKEd in 68 iterations. --------------- step= 155 at 0.31000 ps -------------------------------- | E(kin)+E(total)=-54.881 E(kin)=5.856 temperature=280.632 | | Etotal =-60.736 grad(E)=15.256 E(BOND)=1.729 E(ANGL)=8.914 | | E(DIHE)=3.204 E(IMPR)=6.444 E(VDW )=-2.731 E(ELEC)=-78.296 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 70 iterations. SHAKEA: coordinates SHAKEd in 69 iterations. SHAKEA: coordinates SHAKEd in 70 iterations. SHAKEA: coordinates SHAKEd in 67 iterations. SHAKEA: coordinates SHAKEd in 70 iterations. --------------- step= 160 at 0.32000 ps -------------------------------- | E(kin)+E(total)=-54.854 E(kin)=4.892 temperature=234.456 | | Etotal =-59.747 grad(E)=15.163 E(BOND)=1.729 E(ANGL)=9.365 | | E(DIHE)=3.002 E(IMPR)=4.921 E(VDW )=-2.942 E(ELEC)=-75.821 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 10 steps ----------------------------- | E(kin)+E(total)=-54.824 E(kin)=5.018 temperature=240.495 | | Etotal =-59.842 grad(E)=15.956 E(BOND)=1.729 E(ANGL)=9.831 | | E(DIHE)=3.150 E(IMPR)=6.050 E(VDW )=-2.768 E(ELEC)=-77.834 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10 steps ----------------------- | E(kin)+E(total)=0.059 E(kin)=0.843 temperature=40.404 | | Etotal =0.893 grad(E)=0.788 E(BOND)=0.000 E(ANGL)=1.241 | | E(DIHE)=0.060 E(IMPR)=0.719 E(VDW )=0.115 E(ELEC)=1.251 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SCAVEL: uniform scaling. HEAT= 1.1169 SCAVEL: Velocities have been scaled, TOLD= 234.4557, TNEW= 292.4664 SHAKEA: coordinates SHAKEd in 1 iterations. --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-53.644 E(kin)=6.102 temperature=292.466 | | Etotal =-59.747 grad(E)=15.163 E(BOND)=1.729 E(ANGL)=9.365 | | E(DIHE)=3.002 E(IMPR)=4.921 E(VDW )=-2.942 E(ELEC)=-75.821 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 60 iterations. SHAKEA: coordinates SHAKEd in 64 iterations. SHAKEA: coordinates SHAKEd in 61 iterations. SHAKEA: coordinates SHAKEd in 64 iterations. SHAKEA: coordinates SHAKEd in 64 iterations. SHAKEA: coordinates SHAKEd in 71 iterations. --------------- step= 165 at 0.33000 ps -------------------------------- | E(kin)+E(total)=-53.696 E(kin)=7.709 temperature=369.454 | | Etotal =-61.405 grad(E)=16.422 E(BOND)=1.729 E(ANGL)=9.494 | | E(DIHE)=2.399 E(IMPR)=5.234 E(VDW )=-2.666 E(ELEC)=-77.595 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 70 iterations. SHAKEA: coordinates SHAKEd in 76 iterations. SHAKEA: coordinates SHAKEd in 68 iterations. SHAKEA: coordinates SHAKEd in 62 iterations. SHAKEA: coordinates SHAKEd in 63 iterations. --------------- step= 170 at 0.34000 ps -------------------------------- | E(kin)+E(total)=-53.660 E(kin)=8.455 temperature=405.227 | | Etotal =-62.115 grad(E)=16.909 E(BOND)=1.729 E(ANGL)=12.367 | | E(DIHE)=1.812 E(IMPR)=5.819 E(VDW )=-1.622 E(ELEC)=-82.220 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 10 steps ----------------------------- | E(kin)+E(total)=-53.581 E(kin)=6.291 temperature=301.522 | | Etotal =-59.872 grad(E)=17.220 E(BOND)=1.729 E(ANGL)=11.617 | | E(DIHE)=2.336 E(IMPR)=5.387 E(VDW )=-2.348 E(ELEC)=-78.594 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10 steps ----------------------- | E(kin)+E(total)=0.073 E(kin)=1.502 temperature=71.973 | | Etotal =1.562 grad(E)=0.679 E(BOND)=0.000 E(ANGL)=1.541 | | E(DIHE)=0.356 E(IMPR)=0.331 E(VDW )=0.579 E(ELEC)=2.456 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SCAVEL: uniform scaling. HEAT= 0.9975 SCAVEL: Velocities have been scaled, TOLD= 405.2266, TNEW= 403.1807 SHAKEA: coordinates SHAKEd in 1 iterations. --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-53.702 E(kin)=8.413 temperature=403.181 | | Etotal =-62.115 grad(E)=16.909 E(BOND)=1.729 E(ANGL)=12.367 | | E(DIHE)=1.812 E(IMPR)=5.819 E(VDW )=-1.622 E(ELEC)=-82.220 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 55 iterations. SHAKEA: coordinates SHAKEd in 69 iterations. SHAKEA: coordinates SHAKEd in 65 iterations. SHAKEA: coordinates SHAKEd in 60 iterations. SHAKEA: coordinates SHAKEd in 61 iterations. SHAKEA: coordinates SHAKEd in 52 iterations. --------------- step= 175 at 0.35000 ps -------------------------------- | E(kin)+E(total)=-53.654 E(kin)=6.823 temperature=326.981 | | Etotal =-60.477 grad(E)=15.897 E(BOND)=1.729 E(ANGL)=7.220 | | E(DIHE)=1.584 E(IMPR)=9.383 E(VDW )=0.413 E(ELEC)=-80.806 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 51 iterations. SHAKEA: coordinates SHAKEd in 52 iterations. HBONDS: allocating space for 4 h-bond interactions. HBONDS: 1 distance exclusions and 6 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present SHAKEA: coordinates SHAKEd in 55 iterations. SHAKEA: coordinates SHAKEd in 29 iterations. SHAKEA: coordinates SHAKEd in 44 iterations. --------------- step= 180 at 0.36000 ps -------------------------------- | E(kin)+E(total)=-53.628 E(kin)=5.827 temperature=279.272 | | Etotal =-59.455 grad(E)=17.053 E(BOND)=1.729 E(ANGL)=10.715 | | E(DIHE)=1.863 E(IMPR)=7.404 E(VDW )=1.143 E(ELEC)=-82.310 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 10 steps ----------------------------- | E(kin)+E(total)=-53.631 E(kin)=6.576 temperature=315.168 | | Etotal =-60.207 grad(E)=15.948 E(BOND)=1.729 E(ANGL)=9.434 | | E(DIHE)=1.692 E(IMPR)=8.173 E(VDW )=0.294 E(ELEC)=-81.530 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10 steps ----------------------- | E(kin)+E(total)=0.052 E(kin)=1.423 temperature=68.194 | | Etotal =1.462 grad(E)=0.578 E(BOND)=0.000 E(ANGL)=1.438 | | E(DIHE)=0.087 E(IMPR)=0.951 E(VDW )=1.125 E(ELEC)=0.520 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SCAVEL: uniform scaling. HEAT= 0.9756 SCAVEL: Velocities have been scaled, TOLD= 279.2724, TNEW= 265.8319 SHAKEA: coordinates SHAKEd in 1 iterations. --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-53.909 E(kin)=5.547 temperature=265.832 | | Etotal =-59.455 grad(E)=17.053 E(BOND)=1.729 E(ANGL)=10.715 | | E(DIHE)=1.863 E(IMPR)=7.404 E(VDW )=1.143 E(ELEC)=-82.310 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 42 iterations. SHAKEA: coordinates SHAKEd in 50 iterations. SHAKEA: coordinates SHAKEd in 13 iterations. SHAKEA: coordinates SHAKEd in 46 iterations. SHAKEA: coordinates SHAKEd in 58 iterations. SHAKEA: coordinates SHAKEd in 47 iterations. --------------- step= 185 at 0.37000 ps -------------------------------- | E(kin)+E(total)=-53.930 E(kin)=6.092 temperature=291.952 | | Etotal =-60.022 grad(E)=16.089 E(BOND)=1.729 E(ANGL)=11.318 | | E(DIHE)=2.202 E(IMPR)=5.426 E(VDW )=-0.477 E(ELEC)=-80.219 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 44 iterations. SHAKEA: coordinates SHAKEd in 50 iterations. SHAKEA: coordinates SHAKEd in 57 iterations. SHAKEA: coordinates SHAKEd in 59 iterations. SHAKEA: coordinates SHAKEd in 60 iterations. --------------- step= 190 at 0.38000 ps -------------------------------- | E(kin)+E(total)=-53.903 E(kin)=7.201 temperature=345.103 | | Etotal =-61.104 grad(E)=16.708 E(BOND)=1.729 E(ANGL)=9.763 | | E(DIHE)=2.140 E(IMPR)=5.111 E(VDW )=-2.448 E(ELEC)=-77.398 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 10 steps ----------------------------- | E(kin)+E(total)=-53.922 E(kin)=6.331 temperature=303.417 | | Etotal =-60.253 grad(E)=16.509 E(BOND)=1.729 E(ANGL)=10.963 | | E(DIHE)=2.169 E(IMPR)=5.577 E(VDW )=-0.804 E(ELEC)=-79.887 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10 steps ----------------------- | E(kin)+E(total)=0.043 E(kin)=0.559 temperature=26.803 | | Etotal =0.586 grad(E)=0.234 E(BOND)=0.000 E(ANGL)=0.596 | | E(DIHE)=0.113 E(IMPR)=0.481 E(VDW )=1.161 E(ELEC)=1.723 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SCAVEL: uniform scaling. HEAT= 0.9944 SCAVEL: Velocities have been scaled, TOLD= 345.1033, TNEW= 341.2164 SHAKEA: coordinates SHAKEd in 1 iterations. --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-53.984 E(kin)=7.120 temperature=341.216 | | Etotal =-61.104 grad(E)=16.708 E(BOND)=1.729 E(ANGL)=9.763 | | E(DIHE)=2.140 E(IMPR)=5.111 E(VDW )=-2.448 E(ELEC)=-77.398 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 49 iterations. SHAKEA: coordinates SHAKEd in 45 iterations. SHAKEA: coordinates SHAKEd in 25 iterations. HBONDS: allocating space for 4 h-bond interactions. HBONDS: 1 distance exclusions and 5 angle exclusions HBONDS: 0 fixed h-bonds, currently 2 h-bonds present SHAKEA: coordinates SHAKEd in 51 iterations. SHAKEA: coordinates SHAKEd in 56 iterations. SHAKEA: coordinates SHAKEd in 66 iterations. --------------- step= 195 at 0.39000 ps -------------------------------- | E(kin)+E(total)=-53.912 E(kin)=5.554 temperature=266.198 | | Etotal =-59.466 grad(E)=16.766 E(BOND)=1.729 E(ANGL)=9.305 | | E(DIHE)=1.522 E(IMPR)=5.209 E(VDW )=-3.013 E(ELEC)=-74.217 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 61 iterations. SHAKEA: coordinates SHAKEd in 55 iterations. SHAKEA: coordinates SHAKEd in 40 iterations. SHAKEA: coordinates SHAKEd in 33 iterations. SHAKEA: coordinates SHAKEd in 46 iterations. --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-53.906 E(kin)=3.937 temperature=188.703 | | Etotal =-57.844 grad(E)=15.028 E(BOND)=1.729 E(ANGL)=9.874 | | E(DIHE)=1.173 E(IMPR)=5.327 E(VDW )=-3.183 E(ELEC)=-72.765 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 10 steps ----------------------------- | E(kin)+E(total)=-54.015 E(kin)=6.464 temperature=309.809 | | Etotal =-60.479 grad(E)=16.049 E(BOND)=1.729 E(ANGL)=8.145 | | E(DIHE)=1.495 E(IMPR)=5.434 E(VDW )=-2.978 E(ELEC)=-74.304 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 10 steps ----------------------- | E(kin)+E(total)=0.090 E(kin)=1.520 temperature=72.841 | | Etotal =1.597 grad(E)=1.034 E(BOND)=0.000 E(ANGL)=1.150 | | E(DIHE)=0.269 E(IMPR)=0.155 E(VDW )=0.183 E(ELEC)=1.478 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- SCAVEL: uniform scaling. HEAT= 0.9840 SCAVEL: Velocities have been scaled, TOLD= 188.7031, TNEW= 182.7285 CENMAS: Information about center of free masses position [A] : 2.11857 1.71549 -0.10070 velocity [A/ps] : 1.48726 0.17035 -0.15770 ang. mom. [amu A/ps] : -48.97356 74.10053 12.27888 kin. ener. [Kcal/mol] : 0.33608 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR>write coor end REMARK FILENAME="stdout" REMARK TRYPTOPHAN BUILT AND MINIMIZED WITH SD 50 STEPS, ABNR 500 STEP, REMARK AND CG 50 STEPS REMARK EPS=R POTENTIAL REMARK DATE:11-Jun-07 15:22:18 created by user: schwitrs ATOM 1 HT1 TRP 1 0.551 1.637 -1.520 1.00 0.00 TRYP ATOM 2 HT2 TRP 1 1.171 -0.027 -1.167 1.00 0.00 TRYP ATOM 3 N TRP 1 0.766 0.873 -0.844 1.00 0.00 TRYP ATOM 4 HT3 TRP 1 -0.180 0.564 -0.544 1.00 0.00 TRYP ATOM 5 CA TRP 1 1.558 1.478 0.267 1.00 0.00 TRYP ATOM 6 CB TRP 1 2.817 2.142 -0.288 1.00 0.00 TRYP ATOM 7 CG TRP 1 3.950 1.193 -0.694 1.00 0.00 TRYP ATOM 8 CD2 TRP 1 4.351 0.743 -1.912 1.00 0.00 TRYP ATOM 9 CE2 TRP 1 5.490 0.073 -1.616 1.00 0.00 TRYP ATOM 10 CE3 TRP 1 3.769 0.774 -3.155 1.00 0.00 TRYP ATOM 11 CD1 TRP 1 4.813 0.775 0.290 1.00 0.00 TRYP ATOM 12 NE1 TRP 1 5.727 0.046 -0.320 1.00 0.00 TRYP ATOM 13 HE1 TRP 1 6.094 -0.743 0.127 1.00 0.00 TRYP ATOM 14 CZ2 TRP 1 6.138 -0.677 -2.563 1.00 0.00 TRYP ATOM 15 CZ3 TRP 1 4.472 0.108 -4.148 1.00 0.00 TRYP ATOM 16 CH2 TRP 1 5.636 -0.605 -3.856 1.00 0.00 TRYP ATOM 17 C TRP 1 0.805 2.573 1.031 1.00 0.00 TRYP ATOM 18 OT1 TRP 1 0.000 3.203 0.362 1.00 0.00 TRYP ATOM 19 OT2 TRP 1 0.972 2.684 2.230 1.00 0.00 TRYP END X-PLOR> X-PLOR>open sav2.dat access=append end close sav2.dat disp=delete end ASSFIL: file /home/schwitrs/xplor/test/sav2.dat opened. X-PLOR>stop HEAP: maximum use= 634503 current use= 610470 X-PLOR: total CPU time= 0.1400 s X-PLOR: entry time at 15:22:18 11-Jun-07 X-PLOR: exit time at 15:22:18 11-Jun-07