X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=django_simple%2Ftodo%2Fforms.py;h=38fe634365c75955d151c8149fd47d74346d3714;hb=87aa2f76c91baef63391400d7df4a7ca72cd3fb4;hp=22aef8ddd980c3b07d91c01babe48637545131de;hpb=1cc0fe509a3ccf006651ebb6779c6aa5bda9e151;p=django_unres.git

diff --git a/django_simple/todo/forms.py b/django_simple/todo/forms.py
index 22aef8d..38fe634 100644
--- a/django_simple/todo/forms.py
+++ b/django_simple/todo/forms.py
@@ -9,9 +9,10 @@ import urllib
 
 aa_3letter = [
      'DPR','DLY','DAR','DHI','DAS','DGL','DSG','DGN','DSN','DTH',
-     'DYY','DAL','DTY','DTR','DVA','DLE','DIL','DPN','MED','DCY',
+     'DAL','DTY','DTR','DVA','DLE','DIL','DPN','MED','DCY',
      'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR',
-     'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO']
+     'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO',
+     'SME','AIB','ABU','DBZ']
 
 
 def pdb_code_chain(pdbid):
@@ -421,6 +422,9 @@ class TaskForm_remd_a(forms.Form):
                   help_text='coupling to the thermal bath (Berendsen)')
      md_scal_fric = forms.FloatField(label='scal_froc',initial=0.02,
                   help_text='scaling of the friction coefficients (Langevin)')
+     min_maxfun = forms.IntegerField(label='MAXFUN',initial=5000,
+                  help_text='preminim maximum number of function evaluations<br>'+
+                  'used for start from pdb or random start')
      remd_nrep = forms.IntegerField(label='NREP',initial=8,
                   help_text='number of replicas')
      remd_nstex = forms.IntegerField(label='NSTEX',initial=1000,