ctest/homology/Ts866_checkgrad_full.inp

   1 Ts866 HREMD simulation
   2 SEED=-3059743 checkgrad cart rescale_mode=2 one_letter PDBSTART timlim=4200.0  &
   3 CONSTR_HOMOL=13 PDBREF REFSTR delta=1.0e-4
   4 WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954            &
   5 WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000        &
   6 WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000    &
   7 WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25                                        &
   8 CUTOFF=7.00000 WCORR4=0.00000
   9 ./model01.pdb
  10 0
  11 0
  12 HOMOL_DIST=1.00 HOMOL_ANGLE=1.0 HOMOL_THETA=1.0 HOMOL_SCD=1.0 DIST_CUT=15.0    &
  13 READ2SIGMA START_FROM_MODELS
  14 ./model01.pdb
  15 ./model02.pdb
  16 ./model03.pdb
  17 ./model04.pdb
  18 ./model05.pdb
  19 ./model06.pdb
  20 ./model07.pdb
  21 ./model08.pdb
  22 ./model09.pdb
  23 ./model10.pdb
  24 ./model11.pdb
  25 ./model12.pdb
  26 ./model13.pdb
  27 0 0 0 0
  28 300.0