VMD-L Mailing List

From: Schreiner Eduard (eschrein_at_ks.uiuc.edu)
Date: Sat Feb 13 2010 - 16:35:39 CST

check chapter 11 in the VMD User's guide.

eddie

On Feb 13, 2010, at 4:19 PM, Marc Charendoff wrote:

> Hello,
>
> I am looking to create a script (tcl? Python?) whereby I can
> retrieve and store coordinates of a few selected atoms of a protein
> so that I might perform various geometric calculations through an
> entire trajectory. Is there a specific script I might be able to use
> as a template? Specifically, I am looking at how to pick an atom and
> get its x,y,z coordinates as a starting point. VMD uses the QUERY
> radio button under the mouse selection to get this exact
> information. The code snippet for this feature seems an ideal place
> to start. Guidance appreciated.
>
> Regards, Marc
>

=====================================================
Eduard Schreiner
Theoretical and Computational Biophysics Group
NIH Resource for Macromolecular Modeling and Bioinformatics
Beckman Institute for Advanced Science and Technology
University of Illinois, 405 N. Mathews Ave., Urbana, IL 61801
Phone: 217-244-4361
Fax: 217-244-6078
http://www.ks.uiuc.edu/~eschrein/
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