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remd preminim maxfun input
[django_unres.git]
/
django_simple
/
todo
/
jobfiles.py
diff --git
a/django_simple/todo/jobfiles.py
b/django_simple/todo/jobfiles.py
index
cdb07e7
..
df2ce65
100644
(file)
--- a/
django_simple/todo/jobfiles.py
+++ b/
django_simple/todo/jobfiles.py
@@
-221,6
+221,10
@@
CUTOFF=7.00000 WCORR4=0.00000"""
f.write(word_list[-1]+'\n')
if instance.md_start == 'pdbstart':
f.write(word_list[-1]+'\n')
if instance.md_start == 'pdbstart':
+ if instance.type == 'remd' :
+ f.write('print_min_ini print_min_res print_min_stat maxfun='+
+ str(instance.min_maxfun)+'\n')
+ else:
f.write('print_min_ini print_min_res print_min_stat\n')
f.write('print_min_ini print_min_res print_min_stat\n')