dfa IDFAMAX=25000
[unres.git] / ctest / dock_newcorr / wham.inp
1  isampl=1                                                                      &
2 SEED=-77763650 einicheck=1 rescale=2 delta=0.02 cxfile classify                &
3           CONSTR_HOMOL=8 tormode=2                                             &
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=0.81230 WSCP=1.20420 WELEC=0.87690 WBOND=1.00000 WANG=1.97730              &
19 WSCLOC=0.063657 WTOR=1.41540 WTORD=0.00000 WCORRH=0.00000 WCORR5=0.00000       &
20 WCORR6=0.00000 WEL_LOC=0.036638 WTURN3=1.45110 WTURN4=0.00000 WTURN6=0.00000   &
21 WSCCOR=0.00000 WVDWPP=0.33393 WHPB=1.00000 WSCP14=0.00000                      &
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