[gmx-users] potential energy =nan
Mark.Abraham at anu.edu.au
Wed Jun 20 15:09:03 CEST 2007
Sheyore Omovie wrote:
> 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?
It's hard to tell from your description, since an energy minimization is
not a simulation... but please try following this general scheme
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