Am Mittwoch, 20. Juni 2007 schrieb Sheyore Omovie:
> I am doing an Energy Minimisation run for two polypeptides in a box. I get
> the range checking error, variable ci= .... and the simulation crashes.
> After changing ns_type to simple, the simulation is running, but very
> slowly and the first few steps return Epot=nan.
> What could I have done wrong?
If you're using SPC water, try to make it flexible. This helped me several
times.
Cheers
Martin
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