[Fwd: Re: [gmx-users] dummy particles]
David van der Spoel
spoel at xray.bmc.uu.se
Fri Nov 12 11:18:17 CET 2004
On Fri, 2004-11-12 at 11:57 +0200, Arturas wrote:
> My sulfur is tetrahedral, therefore, I will check TIP5P.
> How these dummies will act in MD simulations: will they be in steady
> configuration with sulfur ?
fixed distance and the angles are defined by the constituting three
> DvdS> Check the topology for TIP5P, if they are out of the plane, if they are
> DvdS> all in one plane you define the S position to be the dummy and use
> DvdS> impropers to keep the other four atoms in the plane.
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David van der Spoel <spoel at xray.bmc.uu.se>
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