5461a8193cf21852ee2002db0792696187e8184e
[unres.git] / 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
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 WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954            &
18 WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000        &
19 WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000    &
20 WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25                                        &
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