nmr example

diff --git a/django_simple/todo/views.py b/django_simple/todo/views.py
index 9849847..2683d89 100644 (file)
--- a/django_simple/todo/views.py
+++ b/django_simple/todo/views.py
@@ -570,7 +570,8 @@ def add_remd_a(request,task_id):
      elif '_example_nmr' in request.POST:
         data= {'name':task.name,'file1':'files/6msp-from-THR.pdb','md_pdbref':True,
          'md_nstep':200000,'md_lang':'berendsen','unres_ff':'NEWCT-9P','md_seed':-39712241,
-         'remd_nrep':4,'boxx':1000,'boxy':1000,'boxz':1000,'use_nmr':True,'file3':'files/N1008_AmbiR-trunc.txt',
+         'md_respa':False,'remd_nstex':10000,
+         'remd_nrep':8,'boxx':1000,'boxy':1000,'boxz':1000,'use_nmr':True,'file3':'files/N1008_AmbiR-trunc.txt',
          'remd_cluter_temp':290,'md_seq':'TDELLERLRQLFEELHERGTEIVVEVHINGERDEIRVRNISKEELKKLLERIREKIEREGSSEVEVNVHSGGQTWTFNEK'}
         form = TaskForm_remd_a(initial=data)    
         task.example='nmr'
@@ -1070,9 +1071,9 @@ def addmlist(request,task_id):
         }
       elif  task.example == 'nmr':
         data= {'name':task.name,'nrep':task.remd_nrep,'multiplexing':
-        '["2", "2", "2", "2"]',
+        '["1", "1", "1", "1", "1", "1", "1", "1"]',
         'temperatures':
-        '["280", "290", "300", "310"]'
+        '["250", "260", "270", "280", "290", "300", "315", "330"]'
         }
       elif task.unres_ff == 'FF2' and task.type=="dock":
         data= {'name':task.name,'nrep':task.remd_nrep,'multiplexing':