ctest dfa and homology

[unres.git] / ctest / dfa / dfa_wham.inp

diff --git a/ctest/dfa/dfa_wham.inp b/ctest/dfa/dfa_wham.inp
new file mode 100644 (file)
index 0000000..de0dde2
--- /dev/null
+++ b/ctest/dfa/dfa_wham.inp
@@ -0,0 +1,42 @@
+SEED=-3059743 n_ene=26 isampl=1  nparmset=1 nq=1                 einicheck=1   &
+rescale=2 ensembles=0 cxfile delta=0.02 nslice=1 CONSTR_HOMOL=8
+WDFAD=1.5 WDFAT=0.75 WDFAN=1.4 WDFAB=1.0                                       &
+nres=77 one_letter
+XRGPSNGQSVLENSVQVKETSPRRVSVDPQTGEFVVFDRTLGDVYHGHVRAWKDLTSDMQNALVRGGYVDRKGNPKX
+0
+HOMOL_DIST=0.5 HOMOL_ANGLE=1.0 HOMOL_THETA=1.0 HOMOL_SCD=1.0 DIST_CUT=15.0     &
+HOMOL_NSET=1 READ2SIGMA 
+model01.pdb
+model02.pdb
+model03.pdb
+model04.pdb
+model05.pdb
+model06.pdb
+model07.pdb
+model08.pdb
+WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954            &
+WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000        &
+WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000    &
+WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25                                        &
+WDFAD=1.5 WDFAT=0.75 WDFAN=1.4 WDFAB=1.0                                       &
+CUTOFF=7.00000 WCORR4=0.00000
+
+NT=8 replica read_iset
+NR=1  TEMP= 240.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH= 0.0   Q0= 0.0
+NR=1  TEMP= 260.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH= 0.0   Q0= 0.0
+NR=1  TEMP= 280.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH= 0.0   Q0= 0.0
+NR=1  TEMP= 300.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH= 0.0   Q0= 0.0
+NR=1  TEMP= 320.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH= 0.0   Q0= 0.0
+NR=1  TEMP= 340.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH= 0.0   Q0= 0.0
+NR=1  TEMP= 360.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH= 0.0   Q0= 0.0
+NR=1  TEMP= 390.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH= 0.0   Q0= 0.0
+nfile_cx=1 rec_start=2 rec_end=200 totraj=8
+remd_dfa_MD000