[gmx-developers] dispersion correction / exploding box

[Rainer Böckmann]

ok - c6 is negative...

Average C6 parameter is: -0.00162519
Average C12 parameter is: -1.70729e-06

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.
>
> _______________________________________________


-- 
__________________________________________________________
Dr. Rainer Böckmann
Theoretical & Computational Membrane Biology
Center for Bioinformatics Saar
Universität des Saarlandes
Gebäude 17.1, EG
D-66041 Saarbrücken, Germany
Phone: ++49 +681 302-64169  FAX: ++49 +681 302-64180
E-Mail: rainer at bioinformatik.uni-saarland.de
http://www.bioinf.uni-sb.de/RB/
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