projects
/
django_unres.git
/ blobdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
raw
|
inline
| side by side
no mdpdb for remd
[django_unres.git]
/
django_simple
/
todo
/
jobfiles.py
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 '
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) \
type_line2 = 'nrep='+str(instance.remd_nrep) \
+' nstex='+str(instance.remd_nstex) \