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preminim cart NEWCT-9P
authorCezary Czaplewski <czarek@chem.univ.gda.pl>
Thu, 17 Oct 2019 12:05:30 +0000 (14:05 +0200)
committerCezary Czaplewski <czarek@chem.univ.gda.pl>
Fri, 18 Oct 2019 11:39:24 +0000 (13:39 +0200)
django_simple/todo/jobfiles.py patch | blob | history

diff --git a/django_simple/todo/jobfiles.py b/django_simple/todo/jobfiles.py
index 32deb54..e38d7ae 100644 (file)
--- a/django_simple/todo/jobfiles.py
+++ b/django_simple/todo/jobfiles.py
@@ -156,7 +156,7 @@ CUTOFF=7.00000 WCORR4=0.00000"""
              control_line = control_line+'pdbref '
              
           if instance.unres_ff =='NEWCT-9P':
-            control_line = control_line+'tormode=2 '
+            control_line = control_line+'tormode=2 cart'
             
           type_line = '        reset_vel=0'\
              +' t_bath='+str(instance.md_temp)\
@@ -189,7 +189,7 @@ CUTOFF=7.00000 WCORR4=0.00000"""
              control_line = control_line+'pdbref '
              
           if instance.unres_ff =='NEWCT-9P':
-            control_line = control_line+'tormode=2 '
+            control_line = control_line+'tormode=2 cart'
           
           cntrl_saxs=''
           if instance.saxs_data != '':
Django UNRES server