VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_cmm.chem.upenn.edu)
Date: Wed Jan 09 2008 - 14:54:33 CST

On Wed, 9 Jan 2008, Sergio wrote:

ASG> Hi to all
ASG>
ASG> I would like to know if there is any way to diagonalize a 3x3 matrix in
ASG> VMD, using the tcl/tk matrix tools?

3x3 you can do analytically. you just have to make the
two off-diagonal element become zero.

other than that, or if you want to use larger matrices
at some point you can have a look at http://www.hume.com/la/la.html
which is a pure tcl implementation and does not need any
external software.

cheers,
   axel.

ASG> Could anyone give any piece of advice of how to do that without using
ASG> another other program
ASG>
ASG> Thank you in advance.
ASG>
ASG> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey_at_cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
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If you make something idiot-proof, the universe creates a better idiot.