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restart conflict with preminim
[django_unres.git]
/
django_simple
/
todo
/
jobfiles.py
diff --git
a/django_simple/todo/jobfiles.py
b/django_simple/todo/jobfiles.py
index
61d2c45
..
6311e07
100644
(file)
--- a/
django_simple/todo/jobfiles.py
+++ b/
django_simple/todo/jobfiles.py
@@
-147,7
+147,7
@@
CUTOFF=7.00000 WCORR4=0.00000"""
if instance.md_pdbref:
control_line = control_line+'pdbref '
if instance.md_pdbref:
control_line = control_line+'pdbref '
- type_line = 'restart reset_vel=0'\
+ type_line = ' reset_vel=0'\
+' t_bath='+str(instance.md_temp)\
+' nstep='+str(instance.md_nstep)\
+' ntwe='+str(instance.md_ntwe)\
+' t_bath='+str(instance.md_temp)\
+' nstep='+str(instance.md_nstep)\
+' ntwe='+str(instance.md_ntwe)\
@@
-187,7
+187,7
@@
CUTOFF=7.00000 WCORR4=0.00000"""
cntrl_saxs=' nsaxs='+str(nsaxs)+' scal_rad='+str(instance.scal_rad)
control_line += cntrl_saxs
cntrl_saxs=' nsaxs='+str(nsaxs)+' scal_rad='+str(instance.scal_rad)
control_line += cntrl_saxs
- type_line = 'restart reset_vel='+ str(instance.remd_nstex)\
+ type_line = ' reset_vel='+ str(instance.remd_nstex)\
+' nstep='+str(instance.md_nstep)\
+' ntwe='+str(instance.md_ntwe)\
+' ntwx='+str(instance.md_ntwx)\
+' nstep='+str(instance.md_nstep)\
+' ntwe='+str(instance.md_ntwe)\
+' ntwx='+str(instance.md_ntwx)\