VMD-L Mailing List

From: Mgr. Lubos Vrbka (lubos.vrbka_at_uochb.cas.cz)
Date: Wed Feb 16 2005 - 09:32:53 CST

John,

> At present, VMD's atom selection language ignores PBC and only
> does calculations against the loaded coordinates. We are interested
> in extending VMD to include such functionality, but it isn't available
> yet. In order to do this type of calculation presently, you'd need to
> do custom scripting. Some people have written such scripts already,
> so it's doable, though we'd like to add some of the low-level calculations
> into VMD so that the heavy lifting isn't being done via scripting languages.
nice to hear that you plan to implement this "feature" to vmd. if i can
help in any way, please let me know.
could you also please send me some pointer to the scripts you mention,
written already for such purposes by other users? i didn't find anything
appropriate.

best regards,
lubos 

-- 
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Mgr. Lubos Vrbka
Center for Biomolecules and Complex Molecular Systems
Institute of Organic Chemistry and Biochemistry
Academy of Sciences of the Czech Republic
Prague, Czech Republic
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