[gmx-users] FW: rvdw

Berk Hess gmx3 at hotmail.com
Fri Jul 20 10:29:54 CEST 2007

>From: "Yin Jian" <smayinj at nus.edu.sg>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: "Discussion list for GROMACS users" <gmx-users at gromacs.org>
>Subject: RE: [gmx-users] FW: rvdw
>Date: Fri, 20 Jul 2007 15:40:33 +0800
>Thanks, Hess.
>The idea behind this order difference in coarse-grained scaling size
>is to keep solvent relative smaller to the target particle, or say
>after coarse-graining, solvent is still solvent and solute is still

I don't understand what you mean with the second sentence.

But with respect to the first one, in most cases it does not make much
sense to have small solvent particles around a big coarse-grained particle,
since there will be no specific interactions between the solvent and the big
solvent particle.
One can therefore just as well use large solvent particles and speed
up the simulation.


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