From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Sun, 22 Mar 2020 09:32:55 +0000 (+0100)
Subject: ctest dfa wham
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=da590a401608c2195b56bcc30d13f2b5029c7ddb

ctest dfa wham
---

diff --git a/ctest/dfa/dfa_wham.inp b/ctest/dfa/dfa_wham.inp
index 5461a81..9d1882d 100644
--- a/ctest/dfa/dfa_wham.inp
+++ b/ctest/dfa/dfa_wham.inp
@@ -1,11 +1,11 @@
-SEED=-3059743          isampl=1  nparmset=1 nq=1                 einicheck=1   &
-rescale=2 ensembles=0 cxfile delta=0.02 nslice=1 CONSTR_HOMOL=8
+SEED=-3059743          isampl=1 classify            nq=1         einicheck=1   &
+rescale=2 ensembles=0 cxfile delta=0.02 nslice=1 CONSTR_HOMOL=8 einicheck=1
 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 
+READ2SIGMA 
 model01.pdb
 model02.pdb
 model03.pdb
@@ -40,3 +40,5 @@ 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
+pdbref
+model01.pdb