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):
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,