[gmx-users] potential energy =nan

[David van der Spoel]

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?
coordinates on top of each other
topology


> Rgds
> John
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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