ctest/dock/wham.inp

   1  isampl=1                                                                      &
   2 SEED=-77763650 einicheck=1 rescale=2 delta=0.02 cxfile classify                &
   3  n_ene=19 CONSTR_HOMOL=8                                                       &
   4 BOXX=78.90 BOXY=78.90 BOXZ=78.90
   5 nres=49 one_letter
   6 GVVDSCCRNSCSFSTLRAYCDSXXNSLRACGPALMDMLRVACPNGFNSX
   7 0
   8 HOMOL_DIST=0.1    HOMOL_ANGLE=1.0 HOMOL_THETA=1.0 HOMOL_SCD=1.0 DIST_CUT=15.0  &
   9 READ2SIGMA
  10 model01.pdb
  11 model02.pdb
  12 model03.pdb
  13 model04.pdb
  14 model05.pdb
  15 model06.pdb
  16 model07.pdb
  17 model08.pdb
  18 WSC=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954              &
  19 WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000        &
  20 WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000    &
  21 WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25                                        &
  22 CUTOFF=7.00000 WCORR4=0.00000
  23
  24 nt=8 replica read_iset
  25 nr=1 temp=270 fi=0.0 0.0 0.0 0.0 0.0
  26 kh= 0.0 Q0=0.0
  27 nr=1 temp=280 fi=0.0 0.0 0.0 0.0 0.0
  28 kh= 0.0 Q0=0.0
  29 nr=1 temp=290 fi=0.0 0.0 0.0 0.0 0.0
  30 kh= 0.0 Q0=0.0
  31 nr=1 temp=300 fi=0.0 0.0 0.0 0.0 0.0
  32 kh= 0.0 Q0=0.0
  33 nr=1 temp=310 fi=0.0 0.0 0.0 0.0 0.0
  34 kh= 0.0 Q0=0.0
  35 nr=1 temp=320 fi=0.0 0.0 0.0 0.0 0.0
  36 kh= 0.0 Q0=0.0
  37 nr=1 temp=330 fi=0.0 0.0 0.0 0.0 0.0
  38 kh= 0.0 Q0=0.0
  39 nr=1 temp=345 fi=0.0 0.0 0.0 0.0 0.0
  40 kh= 0.0 Q0=0.0
  41 nfile_cx=1 rec_start=50 rec_end=500 totraj=8
  42 2WFU_dock_MD000
  43 pdbref
  44 plik1ter.pdb