From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Fri, 20 Mar 2020 18:25:20 +0000 (+0100)
Subject: ctest dock cluster pdbref
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=97bbeb6bd9b6c571c253b9d758e7408642e4343e

ctest dock cluster pdbref
---

diff --git a/ctest/dock/cluster.inp b/ctest/dock/cluster.inp
index 240ab1c..0e562d5 100644
--- a/ctest/dock/cluster.inp
+++ b/ctest/dock/cluster.inp
@@ -1,6 +1,6 @@
 2wfu UNRES-Dock 
 nres=49 one_letter rescale=2 PRINT_CART PDBOUT=1 iopt=1 temper=280.0  ncut=0   &
- CONSTR_HOMOL=8                                                                &
+ CONSTR_HOMOL=8 pdbref                                                         &
 BOXX=78.90 BOXY=78.90 BOXZ=78.90
 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        &
@@ -19,3 +19,4 @@ model05.pdb
 model06.pdb
 model07.pdb
 model08.pdb
+plik1ter.pdb
diff --git a/ctest/dock_newcorr/cluster.inp b/ctest/dock_newcorr/cluster.inp
index 1eacd3a..16392fe 100644
--- a/ctest/dock_newcorr/cluster.inp
+++ b/ctest/dock_newcorr/cluster.inp
@@ -1,6 +1,6 @@
 2wfu UNRES-Dock 
 nres=49 one_letter rescale=2 PRINT_CART PDBOUT=1 iopt=1 temper=280.0  ncut=0   &
- CONSTR_HOMOL=8 tormode=2                                                      &
+ CONSTR_HOMOL=8 tormode=2 pdbref                                                     &
 BOXX=78.90 BOXY=78.90 BOXZ=78.90
 WSC=0.81230 WSCP=1.20420 WELEC=0.87690 WBOND=1.00000 WANG=1.97730              &
 WSCLOC=0.063657 WTOR=1.41540 WTORD=0.00000 WCORRH=0.00000 WCORR5=0.00000       &
@@ -19,3 +19,4 @@ model05.pdb
 model06.pdb
 model07.pdb
 model08.pdb
+plik1ter.pdb