restart for md and remd

[django_unres.git] / django_simple / todo / jobfiles.py

diff --git a/django_simple/todo/jobfiles.py b/django_simple/todo/jobfiles.py
index 6328f4e..61d2c45 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 '
             
-          type_line = 'reset_vel=0'\
+          type_line = 'restart reset_vel=0'\
              +' 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             
             
-          type_line = 'reset_vel='+ str(instance.remd_nstex)\
+          type_line = 'restart reset_vel='+ str(instance.remd_nstex)\
              +' nstep='+str(instance.md_nstep)\
              +' ntwe='+str(instance.md_ntwe)\
              +' ntwx='+str(instance.md_ntwx)\
@@ -400,12 +400,12 @@ CUTOFF=7.00000 WCORR4=0.00000"""
               isampl=1
           else:
               isampl=int(instance.md_nstep/instance.md_ntwx*nreplicas/8000)
-
+          f.write('{:79}'.format(' isampl='+str(isampl))+'&\n')
           if instance.md_pdbref:
-            f.write('{:79}'.format('SEED='+str(instance.md_seed)+' isampl='+str(isampl)+
+            f.write('{:79}'.format('SEED='+str(instance.md_seed)+
                ' einicheck=1 rescale=2 delta=0.02 cxfile classify')+'&\n')
           else:    
-            f.write('{:79}'.format('SEED='+str(instance.md_seed)+' isampl='+str(isampl)+
+            f.write('{:79}'.format('SEED='+str(instance.md_seed)+
               ' einicheck=1 rescale=2 delta=0.02 cxfile')+'&\n')
           if instance.md_2d != '':
                f.write('{:79}'.format(' WITH_DIHED_CONSTR')+'&\n')