[gmx-users] potential energy =nan
David van der Spoel
spoel at xray.bmc.uu.se
Wed Jun 20 14:54:27 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?
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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