XPLOR-NIH version 2.9.5 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: [unknown] on: x86/Linux at: 04-Jun-04 10:27:34 X-PLOR>remarks LANGTEST1 X-PLOR>remarks This is a test file which builds a butane X-PLOR>remarks molecule from 4 extended atoms and then runs X-PLOR>remarks a series of Langevin dynamics tests. The initial X-PLOR>remarks positions of the molecule are with the dihedral X-PLOR>remarks angle at 180 degrees. Both bonds and bond angles X-PLOR>remarks are SHAKen. X-PLOR> X-PLOR>rtf RTFRDR>remarks rtf for butane RTFRDR> RTFRDR>MASS CH2E 14.02700 RTFRDR>MASS CH3E 15.03500 RTFRDR> RTFRDR>RESIdue BUT RESIDUE> ATOM C1 TYPE CH3E CHARGE 0.0 END RESIDUE> ATOM C2 TYPE CH2E CHARGE 0.0 END RESIDUE> ATOM C3 TYPE CH2E CHARGE 0.0 END RESIDUE> ATOM C4 TYPE CH3E CHARGE 0.0 END RESIDUE> RESIDUE> BOND C1 C2 RESIDUE> BOND C2 C3 RESIDUE> BOND C3 C4 RESIDUE> RESIDUE> ANGLE C1 C2 C3 RESIDUE> ANGLE C2 C3 C4 RESIDUE> RESIDUE> DIHEDRAL C1 C2 C3 C4 RESIDUE> RESIDUE> IC C1 C2 C3 C4 0.0 0.0 180.0 0.0 0.0 RESIDUE> IC X C1 C2 C3 0.0 0.0 180.0 0.0 0.0 RESIDUE> RESIDUE>END {BUT} RTFRDR> RTFRDR>END !RTF X-PLOR> 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>SEGMENT SEGMENT> SETUPIC=T SEGMENT> NAME=BUTE SEGMENT> MOLECULE MOLECULE> NAME=BUT NUMBER=1 MOLECULE> END SEGMENT>END SEGMNT: 1 residues were inserted into segment "BUTE" XPLOR: current counts (number in parenthesis is maximum) NATOM= 4(MAXA= 200) NBOND= 3(MAXB= 100) NTHETA= 2(MAXT= 100) NGRP= 1(MAXGRP= 100) NPHI= 1(MAXP= 100) NIMPHI= 0(MAXIMP= 0) NDON= 0(MAXPAD= 0) NACC= 0(MAXPAD= 0) NNB= 0(MAXNB= 0) X-PLOR> X-PLOR>IC IC> FILL FILL> REFERENCE PARAMETERS FILL> END IC> WRITE END IC "BUTE" "1 " "BUT " "C1 " "BUTE" "1 " "BUT " "C2 " "BUTE" "1 " "BUT " "C3 " "BUTE" "1 " "BUT " "C4 " 1.5400 111.00 180.00 111.00 1.5400 IC "x??x" "x??x" "x??x" "x??x" "BUTE" "1 " "BUT " "C1 " "BUTE" "1 " "BUT " "C2 " "BUTE" "1 " "BUT " "C3 " 0.0000 0.00 180.00 111.00 1.5200 IC> BUILD BUILD> SEED ( ATOM BUTE 1 C1 ) ( ATOM BUTE 1 C2 ) ( ATOM BUTE 1 C3 ) SELRPN: 1 atoms have been selected out of 4 SELRPN: 1 atoms have been selected out of 4 SELRPN: 1 atoms have been selected out of 4 BUILD> END ALL POSSIBLE COORDINATES HAVE BEEN PLACED IC>END X-PLOR> X-PLOR>WRITE COOR END REMARK FILENAME="OUTPUT" REMARK PARAM11.PRO ( from PARAM6A ) REMARK =========== REMARK PROTEIN PARAMETERS: REMARK PEPTIDE GEOMETRY FROM RAMACHANDRAN ET AL BBA 359:298 (1974) REMARK TORSIONS FROM HAGLER ET AL JACS 98:4600 (1976) REMARK LENNARD-JONES NONBONDED PARAMETERS WITH SPECIAL TREATMENT OF 1:4 REMARK CARBON-CARBON INTERACTIONS: JORGENSON ET. AL. REMARK JACS 103:3976-3985 WITH 1-4 RC=1.80/0.1 REMARK DATE:04-Jun-04 10:27:34 created by user: [unknown] ATOM 1 C1 BUT 1 0.000 0.000 0.000 1.00 0.00 BUTE ATOM 2 C2 BUT 1 1.540 0.000 0.000 1.00 0.00 BUTE ATOM 3 C3 BUT 1 2.085 1.419 0.000 1.00 0.00 BUTE ATOM 4 C4 BUT 1 3.625 1.419 0.000 1.00 0.00 BUTE END X-PLOR> X-PLOR>VECTOR DO ( FBETA = 6.657235 ) {1/ps} ( SEGID BUTE AND RESID 1 ) SELRPN: 4 atoms have been selected out of 4 X-PLOR>VECTOR SHOW ELEMENT ( FBETA ) ( ALL ) SELRPN: 4 atoms have been selected out of 4 ( BUTE BUT 1 C1 ) 6.6572 ( BUTE BUT 1 C2 ) 6.6572 ( BUTE BUT 1 C3 ) 6.6572 ( BUTE BUT 1 C4 ) 6.6572 X-PLOR> X-PLOR>! We SHAKE bonds and bond angles to simplify things X-PLOR>SHAKE SHAKE> TOL=1.0E-5 SHAKE> BONDS (all) (all) SELRPN: 4 atoms have been selected out of 4 SELRPN: 4 atoms have been selected out of 4 SHKSET: reference = coordinates SHAKE> ANGLES (all) (all) (all) SELRPN: 4 atoms have been selected out of 4 SELRPN: 4 atoms have been selected out of 4 SELRPN: 4 atoms have been selected out of 4 SHKSET: reference = coordinates SHAKE>END X-PLOR> X-PLOR>parameter PARRDR> NBONDS NBXMOD 4 END PARRDR>end X-PLOR> X-PLOR>energy end MAKINB: mode 4 found 6 exclusions, 0 interactions(1-4) and 5 GB exclusions --------------- cycle= 1 -------------------------------------------------- | Etotal =0.000 grad(E)=0.000 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.000 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR>WRITE COOR END REMARK FILENAME="OUTPUT" REMARK PARAM11.PRO ( from PARAM6A ) REMARK =========== REMARK PROTEIN PARAMETERS: REMARK PEPTIDE GEOMETRY FROM RAMACHANDRAN ET AL BBA 359:298 (1974) REMARK TORSIONS FROM HAGLER ET AL JACS 98:4600 (1976) REMARK LENNARD-JONES NONBONDED PARAMETERS WITH SPECIAL TREATMENT OF 1:4 REMARK CARBON-CARBON INTERACTIONS: JORGENSON ET. AL. REMARK JACS 103:3976-3985 WITH 1-4 RC=1.80/0.1 REMARK DATE:04-Jun-04 10:27:34 created by user: [unknown] ATOM 1 C1 BUT 1 0.000 0.000 0.000 1.00 0.00 BUTE ATOM 2 C2 BUT 1 1.540 0.000 0.000 1.00 0.00 BUTE ATOM 3 C3 BUT 1 2.085 1.419 0.000 1.00 0.00 BUTE ATOM 4 C4 BUT 1 3.625 1.419 0.000 1.00 0.00 BUTE END X-PLOR> X-PLOR>! Run 2.5 ps of Langevin dynamics with initial temperature X-PLOR>! set to 291.0 K. Save the trajectory to analyze the rms X-PLOR>! fluctuations. X-PLOR>set seed=71403814. end X-PLOR>DYNA LANG DYNAmics> TIMESTEP=0.001 NSTEP=2500 DYNAmics> FIRSTT=290.0 FINALT=291.4 TWINDL=100.0 TWINDH=100.0 DYNAmics> ILBFRQ=2500 IEQFRQ=0 IPRFRQ=0 NPRINT=20 iasvel=maxwell DYNAmics> TBATH=291.0 DYNAmics> trajectory=langtest1.dat NSAVC=5 DYNAmics>END ASSFIL: file langtest1.dat opened. DYNAMC: number of degrees of freedom= 7 ASSVEL: velocities assigned at 290.0000 K, SEED= 71403814.0 ASSVEL: maxwell distribution LNGFIL: Langevin dynamics setup for 4 atoms CENMAS: Information about center of free masses position [A] : 1.81236 0.70952 0.00000 velocity [A/ps] : 0.90529 -1.19131 0.29413 ang. mom. [amu A/ps] : -99.34848 216.57381 -263.14010 kin. ener. [Kcal/mol] : 0.16151 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81236 0.70952 0.00000 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. --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=0.888 E(kin)=0.888 temperature=127.704 | | Etotal =0.000 grad(E)=0.000 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.000 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 14 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. WRITEC: CORD sets starting from step 5 are written every 5 steps WRITEC: where 4 atoms are "free" SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 4 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. --------------- step= 20 at 0.02000 ps -------------------------------- | E(kin)+E(total)=0.718 E(kin)=0.709 temperature=101.945 | | Etotal =0.009 grad(E)=0.200 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.009 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 12 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. --------------- step= 40 at 0.04000 ps -------------------------------- | E(kin)+E(total)=0.691 E(kin)=0.594 temperature=85.464 | | Etotal =0.097 grad(E)=0.662 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.097 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. --------------- step= 60 at 0.06000 ps -------------------------------- | E(kin)+E(total)=1.247 E(kin)=1.123 temperature=161.434 | | Etotal =0.124 grad(E)=0.745 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.124 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 12 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 4 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. --------------- step= 80 at 0.08000 ps -------------------------------- | E(kin)+E(total)=0.748 E(kin)=0.629 temperature=90.425 | | Etotal =0.119 grad(E)=0.731 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.119 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. --------------- step= 100 at 0.10000 ps -------------------------------- | E(kin)+E(total)=0.928 E(kin)=0.880 temperature=126.475 | | Etotal =0.048 grad(E)=0.471 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.048 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 4 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 12 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. --------------- step= 120 at 0.12000 ps -------------------------------- | E(kin)+E(total)=0.768 E(kin)=0.762 temperature=109.543 | | Etotal =0.006 grad(E)=0.166 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.006 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 4 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. --------------- step= 140 at 0.14000 ps -------------------------------- | E(kin)+E(total)=1.728 E(kin)=1.704 temperature=245.030 | | Etotal =0.024 grad(E)=0.332 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.024 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. --------------- step= 160 at 0.16000 ps -------------------------------- | E(kin)+E(total)=3.300 E(kin)=3.066 temperature=440.796 | | Etotal =0.234 grad(E)=1.007 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.234 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 4 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. --------------- step= 180 at 0.18000 ps -------------------------------- | E(kin)+E(total)=3.630 E(kin)=2.960 temperature=425.588 | | Etotal =0.670 grad(E)=1.588 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.670 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 4 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. --------------- step= 200 at 0.20000 ps -------------------------------- | E(kin)+E(total)=3.183 E(kin)=2.627 temperature=377.714 | | Etotal =0.556 grad(E)=1.475 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.556 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 4 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. --------------- step= 220 at 0.22000 ps -------------------------------- | E(kin)+E(total)=2.666 E(kin)=2.567 temperature=369.027 | | Etotal =0.099 grad(E)=0.670 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.099 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 12 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. --------------- step= 240 at 0.24000 ps -------------------------------- | E(kin)+E(total)=1.501 E(kin)=1.500 temperature=215.679 | | Etotal =0.001 grad(E)=0.076 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.001 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 12 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. --------------- step= 260 at 0.26000 ps -------------------------------- | E(kin)+E(total)=0.954 E(kin)=0.899 temperature=129.237 | | Etotal =0.055 grad(E)=0.502 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.055 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 12 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. --------------- step= 280 at 0.28000 ps -------------------------------- | E(kin)+E(total)=1.949 E(kin)=1.872 temperature=269.129 | | Etotal =0.077 grad(E)=0.591 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.077 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. --------------- step= 300 at 0.30000 ps -------------------------------- | E(kin)+E(total)=1.514 E(kin)=1.464 temperature=210.436 | | Etotal =0.050 grad(E)=0.480 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.050 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 12 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 12 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. --------------- step= 320 at 0.32000 ps -------------------------------- | E(kin)+E(total)=0.942 E(kin)=0.931 temperature=133.807 | | Etotal =0.012 grad(E)=0.233 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.012 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 12 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. --------------- step= 340 at 0.34000 ps -------------------------------- | E(kin)+E(total)=1.348 E(kin)=1.347 temperature=193.635 | | Etotal =0.001 grad(E)=0.059 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.001 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 4 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 13 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 12 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. --------------- step= 360 at 0.36000 ps -------------------------------- | E(kin)+E(total)=2.765 E(kin)=2.759 temperature=396.654 | | Etotal =0.006 grad(E)=0.169 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.006 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. --------------- step= 380 at 0.38000 ps -------------------------------- | E(kin)+E(total)=2.457 E(kin)=2.383 temperature=342.611 | | Etotal =0.074 grad(E)=0.582 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.074 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 4 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 4 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. --------------- step= 400 at 0.40000 ps -------------------------------- | E(kin)+E(total)=2.799 E(kin)=2.612 temperature=375.477 | | Etotal =0.187 grad(E)=0.908 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.187 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. --------------- step= 420 at 0.42000 ps -------------------------------- | E(kin)+E(total)=2.399 E(kin)=2.130 temperature=306.287 | | Etotal =0.268 grad(E)=1.074 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.268 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 4 iterations. --------------- step= 440 at 0.44000 ps -------------------------------- | E(kin)+E(total)=2.658 E(kin)=2.352 temperature=338.102 | | Etotal =0.306 grad(E)=1.140 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.306 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 12 iterations. SHAKEA: coordinates SHAKEd in 3 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. --------------- step= 460 at 0.46000 ps -------------------------------- | E(kin)+E(total)=1.420 E(kin)=0.947 temperature=136.173 | | Etotal =0.473 grad(E)=1.380 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.473 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. --------------- step= 480 at 0.48000 ps -------------------------------- | E(kin)+E(total)=2.794 E(kin)=2.587 temperature=372.025 | | Etotal =0.207 grad(E)=0.951 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.207 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. --------------- step= 500 at 0.50000 ps -------------------------------- | E(kin)+E(total)=2.953 E(kin)=2.951 temperature=424.313 | | Etotal =0.002 grad(E)=0.084 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.002 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 4 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 12 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 12 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. --------------- step= 520 at 0.52000 ps -------------------------------- | E(kin)+E(total)=2.937 E(kin)=2.813 temperature=404.446 | | Etotal =0.124 grad(E)=0.747 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.124 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 12 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. --------------- step= 540 at 0.54000 ps -------------------------------- | E(kin)+E(total)=3.840 E(kin)=3.602 temperature=517.878 | | Etotal =0.238 grad(E)=1.016 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.238 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. --------------- step= 560 at 0.56000 ps -------------------------------- | E(kin)+E(total)=3.461 E(kin)=3.244 temperature=466.346 | | Etotal =0.217 grad(E)=0.974 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.217 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. --------------- step= 580 at 0.58000 ps -------------------------------- | E(kin)+E(total)=3.016 E(kin)=2.874 temperature=413.185 | | Etotal =0.142 grad(E)=0.797 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.142 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 4 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. --------------- step= 600 at 0.60000 ps -------------------------------- | E(kin)+E(total)=1.043 E(kin)=0.962 temperature=138.267 | | Etotal =0.081 grad(E)=0.608 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.081 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. --------------- step= 620 at 0.62000 ps -------------------------------- | E(kin)+E(total)=1.063 E(kin)=1.030 temperature=148.119 | | Etotal =0.033 grad(E)=0.390 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.033 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 3 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 12 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. --------------- step= 640 at 0.64000 ps -------------------------------- | E(kin)+E(total)=2.189 E(kin)=2.188 temperature=314.647 | | Etotal =0.000 grad(E)=0.041 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.000 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 3 iterations. --------------- step= 660 at 0.66000 ps -------------------------------- | E(kin)+E(total)=2.385 E(kin)=2.364 temperature=339.912 | | Etotal =0.020 grad(E)=0.307 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.020 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 4 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 4 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 12 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. --------------- step= 680 at 0.68000 ps -------------------------------- | E(kin)+E(total)=2.196 E(kin)=2.119 temperature=304.604 | | Etotal =0.077 grad(E)=0.593 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.077 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 3 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. --------------- step= 700 at 0.70000 ps -------------------------------- | E(kin)+E(total)=1.456 E(kin)=1.353 temperature=194.472 | | Etotal =0.104 grad(E)=0.684 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.104 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. --------------- step= 720 at 0.72000 ps -------------------------------- | E(kin)+E(total)=1.507 E(kin)=1.436 temperature=206.454 | | Etotal =0.071 grad(E)=0.568 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.071 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 4 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. --------------- step= 740 at 0.74000 ps -------------------------------- | E(kin)+E(total)=0.832 E(kin)=0.818 temperature=117.667 | | Etotal =0.013 grad(E)=0.247 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.013 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. --------------- step= 760 at 0.76000 ps -------------------------------- | E(kin)+E(total)=1.888 E(kin)=1.860 temperature=267.472 | | Etotal =0.028 grad(E)=0.360 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.028 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. --------------- step= 780 at 0.78000 ps -------------------------------- | E(kin)+E(total)=1.248 E(kin)=1.212 temperature=174.306 | | Etotal =0.036 grad(E)=0.406 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.036 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. --------------- step= 800 at 0.80000 ps -------------------------------- | E(kin)+E(total)=0.864 E(kin)=0.809 temperature=116.384 | | Etotal =0.055 grad(E)=0.499 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.055 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 3 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 3 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. --------------- step= 820 at 0.82000 ps -------------------------------- | E(kin)+E(total)=0.975 E(kin)=0.927 temperature=133.311 | | Etotal =0.047 grad(E)=0.466 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.047 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 12 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. --------------- step= 840 at 0.84000 ps -------------------------------- | E(kin)+E(total)=1.286 E(kin)=1.283 temperature=184.453 | | Etotal =0.003 grad(E)=0.127 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.003 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 12 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 4 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 4 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. --------------- step= 860 at 0.86000 ps -------------------------------- | E(kin)+E(total)=0.929 E(kin)=0.753 temperature=108.217 | | Etotal =0.177 grad(E)=0.883 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.177 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. --------------- step= 880 at 0.88000 ps -------------------------------- | E(kin)+E(total)=1.790 E(kin)=1.252 temperature=179.970 | | Etotal =0.538 grad(E)=1.456 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.538 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. --------------- step= 900 at 0.90000 ps -------------------------------- | E(kin)+E(total)=2.021 E(kin)=1.252 temperature=179.998 | | Etotal =0.769 grad(E)=1.671 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.769 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. --------------- step= 920 at 0.92000 ps -------------------------------- | E(kin)+E(total)=1.423 E(kin)=0.739 temperature=106.317 | | Etotal =0.683 grad(E)=1.600 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.683 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. --------------- step= 940 at 0.94000 ps -------------------------------- | E(kin)+E(total)=1.292 E(kin)=1.023 temperature=147.134 | | Etotal =0.269 grad(E)=1.074 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.269 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. --------------- step= 960 at 0.96000 ps -------------------------------- | E(kin)+E(total)=1.025 E(kin)=1.021 temperature=146.781 | | Etotal =0.004 grad(E)=0.139 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.004 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 12 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 4 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. --------------- step= 980 at 0.98000 ps -------------------------------- | E(kin)+E(total)=1.138 E(kin)=1.004 temperature=144.381 | | Etotal =0.134 grad(E)=0.774 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.134 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. --------------- step= 1000 at 1.00000 ps -------------------------------- | E(kin)+E(total)=1.086 E(kin)=0.728 temperature=104.703 | | Etotal =0.357 grad(E)=1.222 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.357 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 4 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 4 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. --------------- step= 1020 at 1.02000 ps -------------------------------- | E(kin)+E(total)=1.652 E(kin)=1.134 temperature=162.994 | | Etotal =0.518 grad(E)=1.434 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.518 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 4 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. --------------- step= 1040 at 1.04000 ps -------------------------------- | E(kin)+E(total)=1.152 E(kin)=0.875 temperature=125.876 | | Etotal =0.277 grad(E)=1.089 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.277 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. --------------- step= 1060 at 1.06000 ps -------------------------------- | E(kin)+E(total)=0.768 E(kin)=0.629 temperature=90.494 | | Etotal =0.139 grad(E)=0.786 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.139 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. --------------- step= 1080 at 1.08000 ps -------------------------------- | E(kin)+E(total)=0.408 E(kin)=0.337 temperature=48.505 | | Etotal =0.071 grad(E)=0.569 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.071 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 4 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. --------------- step= 1100 at 1.10000 ps -------------------------------- | E(kin)+E(total)=0.903 E(kin)=0.902 temperature=129.737 | | Etotal =0.001 grad(E)=0.066 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.001 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. --------------- step= 1120 at 1.12000 ps -------------------------------- | E(kin)+E(total)=1.434 E(kin)=1.372 temperature=197.302 | | Etotal =0.062 grad(E)=0.532 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.062 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. --------------- step= 1140 at 1.14000 ps -------------------------------- | E(kin)+E(total)=2.061 E(kin)=1.922 temperature=276.369 | | Etotal =0.139 grad(E)=0.787 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.139 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 4 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 12 iterations. --------------- step= 1160 at 1.16000 ps -------------------------------- | E(kin)+E(total)=1.772 E(kin)=1.653 temperature=237.596 | | Etotal =0.119 grad(E)=0.732 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.119 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 12 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 12 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. --------------- step= 1180 at 1.18000 ps -------------------------------- | E(kin)+E(total)=2.625 E(kin)=2.570 temperature=369.571 | | Etotal =0.055 grad(E)=0.500 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.055 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 12 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. --------------- step= 1200 at 1.20000 ps -------------------------------- | E(kin)+E(total)=3.907 E(kin)=3.907 temperature=561.685 | | Etotal =0.000 grad(E)=0.034 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.000 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 12 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. --------------- step= 1220 at 1.22000 ps -------------------------------- | E(kin)+E(total)=3.312 E(kin)=3.208 temperature=461.183 | | Etotal =0.104 grad(E)=0.685 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.104 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. --------------- step= 1240 at 1.24000 ps -------------------------------- | E(kin)+E(total)=3.515 E(kin)=3.240 temperature=465.858 | | Etotal =0.274 grad(E)=1.085 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.274 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 12 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. --------------- step= 1260 at 1.26000 ps -------------------------------- | E(kin)+E(total)=2.763 E(kin)=2.482 temperature=356.834 | | Etotal =0.281 grad(E)=1.096 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.281 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. --------------- step= 1280 at 1.28000 ps -------------------------------- | E(kin)+E(total)=1.539 E(kin)=1.385 temperature=199.084 | | Etotal =0.154 grad(E)=0.827 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.154 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. --------------- step= 1300 at 1.30000 ps -------------------------------- | E(kin)+E(total)=0.831 E(kin)=0.780 temperature=112.106 | | Etotal =0.051 grad(E)=0.485 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.051 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. --------------- step= 1320 at 1.32000 ps -------------------------------- | E(kin)+E(total)=0.806 E(kin)=0.803 temperature=115.423 | | Etotal =0.003 grad(E)=0.124 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.003 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. --------------- step= 1340 at 1.34000 ps -------------------------------- | E(kin)+E(total)=0.841 E(kin)=0.836 temperature=120.168 | | Etotal =0.006 grad(E)=0.160 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.006 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. --------------- step= 1360 at 1.36000 ps -------------------------------- | E(kin)+E(total)=0.872 E(kin)=0.872 temperature=125.335 | | Etotal =0.000 grad(E)=0.036 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.000 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 12 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. --------------- step= 1380 at 1.38000 ps -------------------------------- | E(kin)+E(total)=1.722 E(kin)=1.691 temperature=243.189 | | Etotal =0.031 grad(E)=0.378 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.031 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 12 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. --------------- step= 1400 at 1.40000 ps -------------------------------- | E(kin)+E(total)=0.694 E(kin)=0.557 temperature=80.133 | | Etotal =0.137 grad(E)=0.782 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.137 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 3 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. --------------- step= 1420 at 1.42000 ps -------------------------------- | E(kin)+E(total)=1.340 E(kin)=1.090 temperature=156.727 | | Etotal =0.250 grad(E)=1.039 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.250 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. --------------- step= 1440 at 1.44000 ps -------------------------------- | E(kin)+E(total)=2.618 E(kin)=2.377 temperature=341.782 | | Etotal =0.240 grad(E)=1.021 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.240 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. --------------- step= 1460 at 1.46000 ps -------------------------------- | E(kin)+E(total)=2.831 E(kin)=2.708 temperature=389.339 | | Etotal =0.123 grad(E)=0.744 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.123 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. --------------- step= 1480 at 1.48000 ps -------------------------------- | E(kin)+E(total)=3.082 E(kin)=3.047 temperature=438.073 | | Etotal =0.035 grad(E)=0.400 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.035 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. --------------- step= 1500 at 1.50000 ps -------------------------------- | E(kin)+E(total)=2.254 E(kin)=1.845 temperature=265.260 | | Etotal =0.409 grad(E)=1.296 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.409 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. --------------- step= 1520 at 1.52000 ps -------------------------------- | E(kin)+E(total)=1.045 E(kin)=0.400 temperature=57.578 | | Etotal =0.644 grad(E)=1.564 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.644 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. --------------- step= 1540 at 1.54000 ps -------------------------------- | E(kin)+E(total)=1.367 E(kin)=1.072 temperature=154.111 | | Etotal =0.295 grad(E)=1.121 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.295 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 4 iterations. --------------- step= 1560 at 1.56000 ps -------------------------------- | E(kin)+E(total)=1.023 E(kin)=0.962 temperature=138.365 | | Etotal =0.060 grad(E)=0.525 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.060 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 3 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. --------------- step= 1580 at 1.58000 ps -------------------------------- | E(kin)+E(total)=1.977 E(kin)=1.966 temperature=282.636 | | Etotal =0.011 grad(E)=0.227 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.011 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. --------------- step= 1600 at 1.60000 ps -------------------------------- | E(kin)+E(total)=2.195 E(kin)=1.806 temperature=259.694 | | Etotal =0.389 grad(E)=1.269 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.389 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. --------------- step= 1620 at 1.62000 ps -------------------------------- | E(kin)+E(total)=2.302 E(kin)=1.553 temperature=223.266 | | Etotal =0.749 grad(E)=1.655 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.749 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. --------------- step= 1640 at 1.64000 ps -------------------------------- | E(kin)+E(total)=2.279 E(kin)=1.703 temperature=244.839 | | Etotal =0.576 grad(E)=1.497 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.576 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 3 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. --------------- step= 1660 at 1.66000 ps -------------------------------- | E(kin)+E(total)=1.647 E(kin)=1.423 temperature=204.585 | | Etotal =0.224 grad(E)=0.988 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.224 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. --------------- step= 1680 at 1.68000 ps -------------------------------- | E(kin)+E(total)=1.896 E(kin)=1.896 temperature=272.558 | | Etotal =0.000 grad(E)=0.010 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.000 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. --------------- step= 1700 at 1.70000 ps -------------------------------- | E(kin)+E(total)=1.808 E(kin)=1.685 temperature=242.326 | | Etotal =0.122 grad(E)=0.741 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.122 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 4 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. --------------- step= 1720 at 1.72000 ps -------------------------------- | E(kin)+E(total)=0.651 E(kin)=0.500 temperature=71.877 | | Etotal =0.151 grad(E)=0.819 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.151 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 12 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 12 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. --------------- step= 1740 at 1.74000 ps -------------------------------- | E(kin)+E(total)=0.767 E(kin)=0.686 temperature=98.575 | | Etotal =0.082 grad(E)=0.609 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.082 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 4 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. --------------- step= 1760 at 1.76000 ps -------------------------------- | E(kin)+E(total)=0.722 E(kin)=0.722 temperature=103.760 | | Etotal =0.001 grad(E)=0.057 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.001 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. --------------- step= 1780 at 1.78000 ps -------------------------------- | E(kin)+E(total)=0.961 E(kin)=0.950 temperature=136.657 | | Etotal =0.011 grad(E)=0.221 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.011 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 12 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. --------------- step= 1800 at 1.80000 ps -------------------------------- | E(kin)+E(total)=0.985 E(kin)=0.978 temperature=140.550 | | Etotal =0.008 grad(E)=0.191 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.008 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. --------------- step= 1820 at 1.82000 ps -------------------------------- | E(kin)+E(total)=2.002 E(kin)=1.929 temperature=277.298 | | Etotal =0.073 grad(E)=0.577 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.073 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 12 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. --------------- step= 1840 at 1.84000 ps -------------------------------- | E(kin)+E(total)=1.056 E(kin)=0.919 temperature=132.114 | | Etotal =0.137 grad(E)=0.782 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.137 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 12 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. --------------- step= 1860 at 1.86000 ps -------------------------------- | E(kin)+E(total)=1.332 E(kin)=1.087 temperature=156.261 | | Etotal =0.245 grad(E)=1.029 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.245 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. --------------- step= 1880 at 1.88000 ps -------------------------------- | E(kin)+E(total)=2.121 E(kin)=1.917 temperature=275.581 | | Etotal =0.204 grad(E)=0.946 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.204 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. --------------- step= 1900 at 1.90000 ps -------------------------------- | E(kin)+E(total)=2.811 E(kin)=2.650 temperature=381.047 | | Etotal =0.161 grad(E)=0.845 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.161 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. --------------- step= 1920 at 1.92000 ps -------------------------------- | E(kin)+E(total)=1.324 E(kin)=1.182 temperature=169.887 | | Etotal =0.142 grad(E)=0.797 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.142 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. --------------- step= 1940 at 1.94000 ps -------------------------------- | E(kin)+E(total)=1.441 E(kin)=1.398 temperature=200.995 | | Etotal =0.043 grad(E)=0.446 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.043 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. --------------- step= 1960 at 1.96000 ps -------------------------------- | E(kin)+E(total)=1.589 E(kin)=1.577 temperature=226.790 | | Etotal =0.012 grad(E)=0.232 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.012 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 4 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. --------------- step= 1980 at 1.98000 ps -------------------------------- | E(kin)+E(total)=1.767 E(kin)=1.626 temperature=233.749 | | Etotal =0.141 grad(E)=0.793 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.141 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 12 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. --------------- step= 2000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=2.073 E(kin)=1.946 temperature=279.796 | | Etotal =0.127 grad(E)=0.753 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.127 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 3 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. --------------- step= 2020 at 2.02000 ps -------------------------------- | E(kin)+E(total)=3.140 E(kin)=3.115 temperature=447.824 | | Etotal =0.026 grad(E)=0.344 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.026 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 12 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. --------------- step= 2040 at 2.04000 ps -------------------------------- | E(kin)+E(total)=3.489 E(kin)=3.459 temperature=497.362 | | Etotal =0.029 grad(E)=0.368 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.029 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 4 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. --------------- step= 2060 at 2.06000 ps -------------------------------- | E(kin)+E(total)=3.145 E(kin)=2.912 temperature=418.644 | | Etotal =0.233 grad(E)=1.006 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.233 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. --------------- step= 2080 at 2.08000 ps -------------------------------- | E(kin)+E(total)=3.869 E(kin)=3.355 temperature=482.359 | | Etotal =0.514 grad(E)=1.429 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.514 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 4 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. --------------- step= 2100 at 2.10000 ps -------------------------------- | E(kin)+E(total)=3.541 E(kin)=2.979 temperature=428.255 | | Etotal =0.563 grad(E)=1.482 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.563 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 12 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. --------------- step= 2120 at 2.12000 ps -------------------------------- | E(kin)+E(total)=2.043 E(kin)=1.809 temperature=260.164 | | Etotal =0.234 grad(E)=1.008 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.234 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. --------------- step= 2140 at 2.14000 ps -------------------------------- | E(kin)+E(total)=2.029 E(kin)=1.969 temperature=283.034 | | Etotal =0.060 grad(E)=0.525 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.060 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 12 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 4 iterations. SHAKEA: coordinates SHAKEd in 4 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. --------------- step= 2160 at 2.16000 ps -------------------------------- | E(kin)+E(total)=4.292 E(kin)=4.274 temperature=614.461 | | Etotal =0.018 grad(E)=0.292 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.018 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. --------------- step= 2180 at 2.18000 ps -------------------------------- | E(kin)+E(total)=3.296 E(kin)=3.179 temperature=457.008 | | Etotal =0.117 grad(E)=0.726 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.117 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. --------------- step= 2200 at 2.20000 ps -------------------------------- | E(kin)+E(total)=3.939 E(kin)=3.885 temperature=558.526 | | Etotal =0.055 grad(E)=0.500 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.055 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. --------------- step= 2220 at 2.22000 ps -------------------------------- | E(kin)+E(total)=4.253 E(kin)=4.250 temperature=611.013 | | Etotal =0.003 grad(E)=0.121 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.003 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. --------------- step= 2240 at 2.24000 ps -------------------------------- | E(kin)+E(total)=4.992 E(kin)=4.964 temperature=713.662 | | Etotal =0.028 grad(E)=0.361 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.028 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. --------------- step= 2260 at 2.26000 ps -------------------------------- | E(kin)+E(total)=4.238 E(kin)=4.214 temperature=605.920 | | Etotal =0.023 grad(E)=0.329 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.023 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 12 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. --------------- step= 2280 at 2.28000 ps -------------------------------- | E(kin)+E(total)=3.881 E(kin)=3.878 temperature=557.532 | | Etotal =0.003 grad(E)=0.125 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.003 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 4 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 12 iterations. --------------- step= 2300 at 2.30000 ps -------------------------------- | E(kin)+E(total)=4.876 E(kin)=4.875 temperature=700.866 | | Etotal =0.001 grad(E)=0.065 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.001 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. --------------- step= 2320 at 2.32000 ps -------------------------------- | E(kin)+E(total)=2.527 E(kin)=2.476 temperature=355.993 | | Etotal =0.051 grad(E)=0.484 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.051 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. --------------- step= 2340 at 2.34000 ps -------------------------------- | E(kin)+E(total)=2.808 E(kin)=2.687 temperature=386.312 | | Etotal =0.121 grad(E)=0.736 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.121 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. --------------- step= 2360 at 2.36000 ps -------------------------------- | E(kin)+E(total)=2.436 E(kin)=2.341 temperature=336.575 | | Etotal =0.096 grad(E)=0.657 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.096 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. --------------- step= 2380 at 2.38000 ps -------------------------------- | E(kin)+E(total)=2.927 E(kin)=2.904 temperature=417.515 | | Etotal =0.023 grad(E)=0.324 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.023 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 12 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 12 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. --------------- step= 2400 at 2.40000 ps -------------------------------- | E(kin)+E(total)=2.408 E(kin)=2.405 temperature=345.763 | | Etotal =0.003 grad(E)=0.119 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.003 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 12 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. --------------- step= 2420 at 2.42000 ps -------------------------------- | E(kin)+E(total)=2.591 E(kin)=2.588 temperature=372.084 | | Etotal =0.003 grad(E)=0.119 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.003 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 4 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. --------------- step= 2440 at 2.44000 ps -------------------------------- | E(kin)+E(total)=1.798 E(kin)=1.765 temperature=253.801 | | Etotal =0.032 grad(E)=0.387 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.032 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 12 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 4 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. --------------- step= 2460 at 2.46000 ps -------------------------------- | E(kin)+E(total)=1.962 E(kin)=1.849 temperature=265.865 | | Etotal =0.113 grad(E)=0.713 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.113 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 3 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 12 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. --------------- step= 2480 at 2.48000 ps -------------------------------- | E(kin)+E(total)=1.868 E(kin)=1.816 temperature=261.078 | | Etotal =0.052 grad(E)=0.490 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.052 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 10 iterations. SHAKEA: coordinates SHAKEd in 4 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 5 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. SHAKEA: coordinates SHAKEd in 11 iterations. SHAKEA: coordinates SHAKEd in 6 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 8 iterations. SHAKEA: coordinates SHAKEd in 9 iterations. SHAKEA: coordinates SHAKEd in 7 iterations. --------------- step= 2500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=1.312 E(kin)=1.311 temperature=188.431 | | Etotal =0.002 grad(E)=0.088 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.002 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.90906 1.13394 0.63291 velocity [A/ps] : 1.15747 -0.00596 0.98616 ang. mom. [amu A/ps] : -28.66386 -257.98944 -99.45473 kin. ener. [Kcal/mol] : 0.16061 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR>WRITE COOR END REMARK FILENAME="OUTPUT" REMARK PARAM11.PRO ( from PARAM6A ) REMARK =========== REMARK PROTEIN PARAMETERS: REMARK PEPTIDE GEOMETRY FROM RAMACHANDRAN ET AL BBA 359:298 (1974) REMARK TORSIONS FROM HAGLER ET AL JACS 98:4600 (1976) REMARK LENNARD-JONES NONBONDED PARAMETERS WITH SPECIAL TREATMENT OF 1:4 REMARK CARBON-CARBON INTERACTIONS: JORGENSON ET. AL. REMARK JACS 103:3976-3985 WITH 1-4 RC=1.80/0.1 REMARK DATE:04-Jun-04 10:27:34 created by user: [unknown] ATOM 1 C1 BUT 1 4.433 1.404 -1.235 1.00 0.00 BUTE ATOM 2 C2 BUT 1 4.786 1.761 0.221 1.00 0.00 BUTE ATOM 3 C3 BUT 1 5.043 0.508 1.042 1.00 0.00 BUTE ATOM 4 C4 BUT 1 5.375 0.863 2.503 1.00 0.00 BUTE END X-PLOR> X-PLOR>CLOSE langtest1.dat END %X-PLOR>-ERR: File langtest1.dat was not open. X-PLOR> X-PLOR>DYNAMICS ANALYSIS AVERAGE AVECOR> input=langtest1.dat BEGIN=5 STOP=2500 SKIP=5 ASSFIL: file langtest1.dat opened. AVECOR> END REMARKS FILENAME="langtest1.dat" REMARKS PARAM11.PRO ( from PARAM6A ) REMARKS =========== REMARKS PROTEIN PARAMETERS: REMARKS PEPTIDE GEOMETRY FROM RAMACHANDRAN ET AL BBA 359:298 (1974) REMARKS TORSIONS FROM HAGLER ET AL JACS 98:4600 (1976) REMARKS LENNARD-JONES NONBONDED PARAMETERS WITH SPECIAL TREATMENT OF 1:4 REMARKS CARBON-CARBON INTERACTIONS: JORGENSON ET. AL. REMARKS JACS 103:3976-3985 WITH 1-4 RC=1.80/0.1 REMARKS REMARKS DATE:04-Jun-04 10:27:34 created by user: [unknown] READC: reading file= 1 ISTART= 5 READC: 4 atoms were "free" READC: NUNIt= 1 READC: BEGIn= 5 SKIP= 5 STOP= 2500 READC: TIMEstep= 0.00100000 ps header= CORD READC: complete. 500 coordinate sets were passed to calling routine AVECOR: average set and RMS have been copied to main set. X-PLOR> X-PLOR>vector show element ( b ) ( ALL ) SELRPN: 4 atoms have been selected out of 4 ( BUTE BUT 1 C1 ) 1.4054 ( BUTE BUT 1 C2 ) 1.2690 ( BUTE BUT 1 C3 ) 1.4477 ( BUTE BUT 1 C4 ) 1.7828 X-PLOR> X-PLOR>close langtest1.dat end X-PLOR>open langtest1.dat access=append end close langtest1.dat disp=delete end ASSFIL: file langtest1.dat opened. X-PLOR> X-PLOR>STOP HEAP: maximum use= 912564 current use= 871142 X-PLOR: total CPU time= 0.2300 s X-PLOR: entry time at 10:27:34 04-Jun-04 X-PLOR: exit time at 10:27:34 04-Jun-04