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no mdpdb for remd
authorCezary Czaplewski <czarek@chem.univ.gda.pl>
Wed, 11 Apr 2018 18:56:05 +0000 (20:56 +0200)
committerCezary Czaplewski <czarek@chem.univ.gda.pl>
Mon, 16 Apr 2018 15:36:32 +0000 (17:36 +0200)
django_simple/todo/jobfiles.py patch | blob | history

diff --git a/django_simple/todo/jobfiles.py b/django_simple/todo/jobfiles.py
index 6311e07..ee1ed09 100644 (file)
--- 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) \
Django UNRES server