VMD-L Mailing List

From: Marc Charendoff (mcharend_at_sbcglobal.net)
Date: Sat Feb 13 2010 - 16:19:50 CST

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