[gmx-users] potential energy =nan

Mark Abraham 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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