[gmx-users] long-range dispersion correction?

[David van der Spoel]

On Wed, 2003-09-10 at 13:14, Yuguang Mu wrote:
> Dear David,
> SO it is better to use  or not ?
Yes, it compensates a bit for the fact that you have a cut-off...
> 
> Dr. Yuguang Mu
> Institute for Physical and Theoretical Chemistry
> J.W. Goethe University Frankfurt am Main
> Marie Curie Str. 11
> 60439 Frankfurt/Main, Germany
> Tel: +49-(0)69-798-29711
> 
> On 10 Sep 2003, David van der Spoel wrote:
> 
> > On Wed, 2003-09-10 at 13:01, Yuguang Mu wrote:
> > > Dear All,
> > > What effects of long-range dispersion correction ?
> > >
> > An almost constant energy term, and a contribution to the pressure which
> > is not negligable (e.g. for 0.9 nm cut-off it is roughly 200 bar)
> > >
> > > Dr. Yuguang Mu
> > > Institute for Physical and Theoretical Chemistry
> > > J.W. Goethe University Frankfurt am Main
> > > Marie Curie Str. 11
> > > 60439 Frankfurt/Main, Germany
> > > Tel: +49-(0)69-798-29711
> > >
> > >
> > > _______________________________________________
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> > --
> > Groeten, David.
> > ________________________________________________________________________
> > Dr. David van der Spoel, 	Dept. of Cell & Mol. Biology
> > 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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> 
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-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Dept. of Cell & Mol. Biology
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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