[gmx-developers] dispersion correction / exploding box

[Rainer Böckmann]

Hi Berk,

yes, for certain box/system sizes I get a positive dispersion energy 
resulting in drastically increasing box sizes.

Best wishes,
Rainer

Berk Hess wrote:

> Rainer Böckmann wrote:
>
>> Dear David,
>>
>> the dispersion energy is quite high, starting at 5*10**4 and 
>> decreasing with
>> increasing box volume to ~3*10**4 within 70ps (d=1.5nm between 
>> protein and box).
>> A similar simulation with d=1.2nm with stable volume shows a 
>> dispersion energy
>> of -1*10**4.
>>
>>  
>>
> Do you really mean that the dispersion correction energy is positive??
>
> I have recently changed some stuff in the dispersion correction and
> am currently working on it again.
>
> But all my runs use some CVS version with dispersion correction and
> give the correct energies and densities.
>
> 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/
___________________________________________________________