VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Wed Oct 12 2005 - 17:03:56 CDT

Hi,
  VMD doesn't have any built-in symmetry handling code. It only includes
the ability to perform matrix transformations on the atom coordinates.
While this is general enough to do what you are probably wanting to do,
it doesn't provide a usable way to operate using symmetry records in the
PDB for example. If someone knows of scripts or libraries that can
emit the appropriate transformation matrices for a given set of symmetry
operators, that'd be very useful in adding such a feature or a plugin
for this specific purpose.

  John

On Wed, Oct 12, 2005 at 10:49:00AM +0800, mashaojie163 wrote:
> Hi:
> I want to do symmetry operation by use of vmd. What should I do? I know I can use command "$sel move [transabout vec amount]" to accomplish rotation amount by vec . But How can I do reflecting operation by a plane or a point.
> Can vmd do symmetry operation by use of GRoup Theory?
> Ma shaojie 

-- 
NIH Resource for Macromolecular Modeling and Bioinformatics
Beckman Institute for Advanced Science and Technology
University of Illinois, 405 N. Mathews Ave, Urbana, IL 61801
Email: johns_at_ks.uiuc.edu                 Phone: 217-244-3349
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