VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Thu Feb 17 2005 - 14:29:25 CST

Lubos,
  I don't have those scripts, but I've talked to people that have
written scripts for the sort of stuff you're asking about. So, I can't
really give you any pointers, but I'll ask one of the guys in our lab
when he's back from the BPS meeting etc.

  John

On Wed, Feb 16, 2005 at 04:32:53PM +0100, Mgr. Lubos Vrbka wrote:
> 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
>
> --
> .....................................................
> 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
> ..................................................... 

-- 
NIH Resource for Macromolecular Modeling and Bioinformatics
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