[gmx-users] dummy particles

Arturas a3arzi at vaidila.vdu.lt
Thu Nov 11 16:06:31 CET 2004


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' ?

With best

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