[gmx-developers] dispersion correction / exploding box

[David van der Spoel]

On Tue, 2005-08-23 at 09:35 +0200, Rainer Böckmann wrote:
> ok - c6 is negative...
> 
> Average C6 parameter is: -0.00162519
> Average C12 parameter is: -1.70729e-06
> 

then your topology is weird. 

> Berk Hess wrote:
> 
> > Rainer Böckmann wrote:
> >
> >> Hi Berk,
> >>
> >> yes, for certain box/system sizes I get a positive dispersion energy 
> >> resulting in drastically increasing box sizes.
> >>
> > But that seems impossible, unless you have positive c6 parameters.
> > Could you run with the -debug option and check what the average c6 
> > parameter is?
> >
> > Berk.
> >
> > _______________________________________________
> 
> 
-- 
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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