From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Wed, 11 Apr 2018 18:56:05 +0000 (+0200)
Subject: no mdpdb for remd
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=b7e3edd4b0cc9993043cdf3d7307e8df5e01bc86;p=django_unres.git

no mdpdb for remd
---

diff --git a/django_simple/todo/jobfiles.py b/django_simple/todo/jobfiles.py
index 6311e07..ee1ed09 100644
--- a/django_simple/todo/jobfiles.py
+++ b/django_simple/todo/jobfiles.py
@@ -200,8 +200,8 @@ CUTOFF=7.00000 WCORR4=0.00000"""
             type_line = type_line + 'tau_bath='+str(instance.md_tau)
           if instance.md_respa:
             type_line = type_line + ' respa '
-          if instance.md_mdpdb:
-            type_line = type_line + ' mdpdb '
+#          if instance.md_mdpdb:
+#            type_line = type_line + ' mdpdb '
           
           type_line2 = 'nrep='+str(instance.remd_nrep) \
              +' nstex='+str(instance.remd_nstex) \