[gmx-users] potential energy =nan

[Martin Höfling]

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