VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_cmm.chem.upenn.edu)
Date: Fri Sep 08 2006 - 12:10:54 CDT

On Fri, 8 Sep 2006, L. Michel Espinoza-Fonseca wrote:

ME> Hi all,
ME>
ME> Does anybody know how to calculate and visualize the dipole moment of
ME> a protein with VMD?

yes. create a selection and do:

set dipole [measure dipole $selection]
you'll need VMD-1.8.5. it has not yet been documented
and the API may change slightly in the next release.

note, that you have to load the corresponding topology
containing (partial) charges first...

cheers,
   axel.

ME>
ME> Thanks!
ME> Michel
ME> 

-- 
=======================================================================
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
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.