number of clusters <> 5

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

diff --git a/django_simple/todo/jobfiles.py b/django_simple/todo/jobfiles.py
index 5248031..e2f0829 100644 (file)
--- a/django_simple/todo/jobfiles.py
+++ b/django_simple/todo/jobfiles.py
@@ -524,7 +524,8 @@ rm tmp_plik2.pdb act.rebuilt.pdb\n""")
           f.write(instance.name + ' UNRES server job'+ '\n')
           f.write('{:79}'.format('nres='+str(len(seq))
              +' one_letter rescale=2 PRINT_CART PDBOUT=1 iopt=1'
-             +' temper='+str(instance.remd_cluter_temp))+'&\n')
+             +' temper='+str(instance.remd_cluter_temp)
+             +' nclust='+str(instance.remd_cluster_n))+'&\n')
           if instance.md_2d != '':
                f.write('{:79}'.format(' WITH_DIHED_CONSTR')+'&\n')
           if instance.type == 'dock':