if task.md_start != "pdbstart":
task.ssbond=''
+ if any(c.islower() for c in seq):
+ task.md_respa=False
+
task.ready=True
task.save()
task.md_mdpdb=form.cleaned_data["md_mdpdb"]
task.unres_ff=form.cleaned_data["unres_ff"]
task.md_respa=form.cleaned_data["md_respa"]
+ if any(c.islower() for c in seq):
+ task.md_respa=False
task.boxx=form.cleaned_data["boxx"]
task.boxy=form.cleaned_data["boxy"]
task.boxz=form.cleaned_data["boxz"]
task.md_nstep=form.cleaned_data["md_nstep"]
+ if any(c.islower() for c in seq):
+ task.md_respa=False
+
task.ready=True
data= {'name':task.name,'pdbid':'2KMS','md_pdbref':True,'md_start':'pdbstart',
'md_2d':'----EEEEEE-EEEEE-------EEEEEEEEE--EEEEEE-EEEE---EEEEEEEEE-----EEEEEEE-EEE-HHHHH-EEEE-EEEEEEEEE----EEEEEE---EEE-----',
'md_nstep':200000,'md_lang':'langevin','unres_ff':'FF2','md_seed':-39912345,
- 'remd_cluter_temp':280,
+ 'remd_cluter_temp':280, 'min_maxfun':50,
'scal_rad':5.0,'wsaxs':1000.0,'saxs_data':
"""0.7100E-00 0.2036E-03
0.1420E+01 0.4221E-03
task.md_ntwx=form.cleaned_data["md_ntwx"]
task.md_ntwe=form.cleaned_data["md_ntwe"]
task.md_respa=form.cleaned_data["md_respa"]
+ if any(c.islower() for c in seq):
+ task.md_respa=False
+
# task.remd_traj1file=form.cleaned_data["remd_traj1file"]
# task.remd_rest1file=form.cleaned_data["remd_rest1file"]