[gmx-developers] dispersion correction / exploding box
rainer at bioinformatik.uni-saarland.de
Tue Aug 23 09:22:22 CEST 2005
yes, for certain box/system sizes I get a positive dispersion energy
resulting in drastically increasing box sizes.
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.
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
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