[gmx-users] dummy particles

[David van der Spoel]

On Thu, 2004-11-11 at 17:06 +0200, Arturas wrote:
> Hi,
> 
> 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
> Arturas
> 
> 
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-- 
David van der Spoel <spoel at xray.bmc.uu.se>