md_temp = forms.FloatField(label='temperature',initial=300,
help_text='bath temperature')
md_nstep = forms.IntegerField(label='NSTEP',initial=200000,
- help_text='total number of steps')
+ help_text='total number of steps',max_value=10000000)
md_seed = forms.IntegerField(label='SEED',initial=-39912345,
help_text='seed for random number generator')
md_temp = forms.FloatField(label='temperature',initial=300,
help_text='bath temperature')
md_nstep = forms.IntegerField(label='NSTEP',initial=200000,
- help_text='total number of steps')
+ help_text='total number of steps',max_value=10000000)
md_seed = forms.IntegerField(label='SEED',initial=-39912345,
help_text='seed for random number generator')
md_ntwe = forms.IntegerField(label='NTWE',initial=1000,
help_text='write statfile every ntwe steps')
md_ntwx = forms.IntegerField(label='NTWX',initial=1000,
- help_text='write trajectory every ntwe steps')
+ help_text='write trajectory every ntwe steps',min_value=100)
md_dt = forms.FloatField(label='DT',initial=0.2,
help_text='time step [mtu=48.9 fs]')
md_lang = forms.ChoiceField(choices=MD_LANG,label='thermostat')
label='or PDB code (:chain)')
md_pdbref = forms.BooleanField(required=False,label='PDB reference structure')
md_nstep = forms.IntegerField(label='NSTEP',initial=200000,
- help_text='total number of steps')
+ help_text='total number of steps',max_value=10000000)
md_seed = forms.IntegerField(label='SEED',initial=-39912345,
help_text='seed for random number generator')
label='or PDB code (:chain)')
md_pdbref = forms.BooleanField(required=False,label='PDB reference structure')
md_nstep = forms.IntegerField(label='NSTEP',initial=200000,
- help_text='total number of steps')
+ help_text='total number of steps',max_value=10000000)
md_seed = forms.IntegerField(label='SEED',initial=-39912345,
help_text='seed for random number generator')
md_ntwe = forms.IntegerField(label='NTWE',initial=1000,
help_text='number of replicas')
remd_nstex = forms.IntegerField(label='NSTEX',initial=1000,
help_text='exchange and write trajectory every nstex steps')
- md_ntwx = forms.IntegerField(label='NTWX',initial=1000,
+ md_ntwx = forms.IntegerField(label='NTWX',initial=1000,min_value=100,
help_text='write trajectory every ntwx steps')
remd_cluter_temp = forms.FloatField(label='TEMPER',
help_text='temperature for cluster analysis',initial=280)
md_nstep = forms.IntegerField(label='NSTEP',initial=200000,
- help_text='total number of steps')
+ help_text='total number of steps', max_value=10000000)
md_seed = forms.IntegerField(label='SEED',initial=-39912345,
help_text='seed for random number generator')