remd - amber all atom min refinement

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

diff --git a/django_simple/todo/jobfiles.py b/django_simple/todo/jobfiles.py
index 048e030..2b16ba3 100644 (file)
--- a/django_simple/todo/jobfiles.py
+++ b/django_simple/todo/jobfiles.py
@@ -226,9 +226,9 @@ CUTOFF=7.00000 WCORR4=0.00000
       ret_code = subprocess.Popen(' /opt/torque/bin/qsub pbs.csh', shell=True, stdout=subprocess.PIPE, stderr=subprocess.STDOUT)      
       os.chdir('..')
      else:
+# instance.type == 'remd'
       tmp1=json.loads(instance.remd_multi_m)
       nreplicas=sum(map(int, tmp1))
-      
 # hardcoded for 4 core nodes with FGPROC=2
       nodes=int(nreplicas*2/4)
       reszta = nreplicas*2-nodes*4
@@ -245,7 +245,7 @@ CUTOFF=7.00000 WCORR4=0.00000
            f2.write(line.replace('#PBS -l nodes=4:ppn=4', pbs))
           else:
            tmp1=json.loads(instance.remd_multi_t)
-           f2.write(line.replace('$temperatures','"'+" ".join(tmp1)+'"'))
+           f2.write(line.replace('$temperatures','"'+" ".join(tmp1)+'" '+str(nreplicas)))
       f1.close()
       f2.close()
       os.chdir('..')