md_temp = models.FloatField(default=300.0)
md_nstep = models.IntegerField(default=200000)
md_ntwe = models.IntegerField(default=100)
- md_ntwx = models.IntegerField(default=100)
+ md_ntwx = models.IntegerField(default=1000)
md_dt = models.FloatField(default=0.20)
md_lang = models.CharField(max_length=10,choices=MD_LANG,default='langevin')
md_tau = models.FloatField(default=1.0)
task.md_temp=form.cleaned_data["md_temp"]
task.md_nstep=form.cleaned_data["md_nstep"]
task.md_total_steps=task.md_nstep
+ if task.md_nstep<250000:
+ task.md_ntwx=100
basename = str(task.owner)
suffix = datetime.datetime.now().strftime("%y%m%d_%H%M%S")