[gmx-users] dummy particles
David van der Spoel
spoel at xray.bmc.uu.se
Thu Nov 11 16:29:06 CET 2004
On Thu, 2004-11-11 at 17:06 +0200, Arturas wrote:
> I want simulate a sulfide with bounded particles (dummy atoms) at the
> position of lone pairs of sulfur in order to evalute ONLY the
> structural information of that 'lone pair' paricles in my trajectory.
> According manual all dummies are computed as functions of other atoms.
> But i didn't found any appropriate dummy construction type to my
> problem. The main problem that these lone pairs are not plain so i can
> not use 2, 3, 3fd, 4fd. Maybe i'm wrog ?
> Can anyone give a piece of advise how to treat such a 'position
> markers' ?
Please give more information on the chemistry of your molecule.
> With best
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David van der Spoel <spoel at xray.bmc.uu.se>
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