X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=ctest%2Fdock%2Fwham.inp;fp=ctest%2Fdock%2Fwham.inp;h=1b83d17e2ef8cbd8a3b49c5c5faca287ee0bdbc1;hb=c844b7d5a2e7835de404e9fd038218924794d709;hp=0000000000000000000000000000000000000000;hpb=86a7a0fff3fb6d1c18791c4d2723ee3173d2cf65;p=unres.git

diff --git a/ctest/dock/wham.inp b/ctest/dock/wham.inp
new file mode 100644
index 0000000..1b83d17
--- /dev/null
+++ b/ctest/dock/wham.inp
@@ -0,0 +1,44 @@
+ isampl=1                                                                      &
+SEED=-77763650 einicheck=1 rescale=2 delta=0.02 cxfile classify                &
+ n_ene=19 CONSTR_HOMOL=8                                                       &
+BOXX=78.90 BOXY=78.90 BOXZ=78.90
+nres=49 one_letter
+GVVDSCCRNSCSFSTLRAYCDSXXNSLRACGPALMDMLRVACPNGFNSX
+0
+HOMOL_DIST=0.1    HOMOL_ANGLE=1.0 HOMOL_THETA=1.0 HOMOL_SCD=1.0 DIST_CUT=15.0  &
+READ2SIGMA 
+model01.pdb
+model02.pdb
+model03.pdb
+model04.pdb
+model05.pdb
+model06.pdb
+model07.pdb
+model08.pdb
+WSC=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                                        &
+CUTOFF=7.00000 WCORR4=0.00000
+
+nt=8 replica read_iset
+nr=1 temp=270 fi=0.0 0.0 0.0 0.0 0.0
+kh= 0.0 Q0=0.0
+nr=1 temp=280 fi=0.0 0.0 0.0 0.0 0.0
+kh= 0.0 Q0=0.0
+nr=1 temp=290 fi=0.0 0.0 0.0 0.0 0.0
+kh= 0.0 Q0=0.0
+nr=1 temp=300 fi=0.0 0.0 0.0 0.0 0.0
+kh= 0.0 Q0=0.0
+nr=1 temp=310 fi=0.0 0.0 0.0 0.0 0.0
+kh= 0.0 Q0=0.0
+nr=1 temp=320 fi=0.0 0.0 0.0 0.0 0.0
+kh= 0.0 Q0=0.0
+nr=1 temp=330 fi=0.0 0.0 0.0 0.0 0.0
+kh= 0.0 Q0=0.0
+nr=1 temp=345 fi=0.0 0.0 0.0 0.0 0.0
+kh= 0.0 Q0=0.0
+nfile_cx=1 rec_start=50 rec_end=500 totraj=8
+2WFU_dock_MD000
+pdbref
+plik1ter.pdb