[gmx-users] with PME pot. energies = nan !! - Is that FFTW ??

[David van der Spoel]

On Fri, 2004-09-24 at 12:25, Arturas wrote:
> Hello,
> 
> I have managed to find that using PME for electrostatics energies are
> not produced, e.g. making energy minimisation potential energy = nan.
> Other 'coulombtype' options works fine.
can you be more specific...

> 
> Can this be related to old FFTW version if GROMACS was reinstalled ?
> Is there anything more about that ?
> 
> w best
> Arturas
> 
> 
> 
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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://xray.bmc.uu.se/~spoel
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