ctest/dfa_newcorr/dfa_wham.inp

   1 SEED=-3059743          isampl=1  nparmset=1 nq=1                 einicheck=1   &
   2 rescale=2 ensembles=0 cxfile delta=0.02 nslice=1 CONSTR_HOMOL=8 tormode=2
   3 WDFAD=1.5 WDFAT=0.75 WDFAN=1.4 WDFAB=1.0                                       &
   4 nres=77 one_letter
   5 XRGPSNGQSVLENSVQVKETSPRRVSVDPQTGEFVVFDRTLGDVYHGHVRAWKDLTSDMQNALVRGGYVDRKGNPKX
   6 0
   7 HOMOL_DIST=0.5 HOMOL_ANGLE=1.0 HOMOL_THETA=1.0 HOMOL_SCD=1.0 DIST_CUT=15.0     &
   8 HOMOL_NSET=1 READ2SIGMA
   9 model01.pdb
  10 model02.pdb
  11 model03.pdb
  12 model04.pdb
  13 model05.pdb
  14 model06.pdb
  15 model07.pdb
  16 model08.pdb
  17 WSC=0.81230 WSCP=1.20420 WELEC=0.87690 WBOND=1.00000 WANG=1.97730              &
  18 WSCLOC=0.063657 WTOR=1.41540 WTORD=0.00000 WCORRH=0.00000 WCORR5=0.00000       &
  19 WCORR6=0.00000 WEL_LOC=0.036638 WTURN3=1.45110 WTURN4=0.00000 WTURN6=0.00000   &
  20 WSCCOR=0.00000 WVDWPP=0.33393 WHPB=1.00000 WSCP14=0.00000                      &
  21 WDFAD=1.5 WDFAT=0.75 WDFAN=1.4 WDFAB=1.0                                       &
  22 CUTOFF=7.00000 WCORR4=0.00000
  23
  24 NT=8 replica read_iset
  25 NR=1  TEMP= 240.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
  26 KH= 0.0   Q0= 0.0
  27 NR=1  TEMP= 260.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
  28 KH= 0.0   Q0= 0.0
  29 NR=1  TEMP= 280.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
  30 KH= 0.0   Q0= 0.0
  31 NR=1  TEMP= 300.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
  32 KH= 0.0   Q0= 0.0
  33 NR=1  TEMP= 320.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
  34 KH= 0.0   Q0= 0.0
  35 NR=1  TEMP= 340.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
  36 KH= 0.0   Q0= 0.0
  37 NR=1  TEMP= 360.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
  38 KH= 0.0   Q0= 0.0
  39 NR=1  TEMP= 390.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
  40 KH= 0.0   Q0= 0.0
  41 nfile_cx=1 rec_start=2 rec_end=200 totraj=8
  42 remd_dfa_MD000