VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_cmm.chem.upenn.edu)
Date: Thu Jun 28 2007 - 12:27:43 CDT

On Thu, 28 Jun 2007, lily jin wrote:

LJ> I use '$sel get charge', it seems that all atoms have zero charge.
LJ> How can I get the partial charge of an atom? Thanks!

lily,

VMD can only give you back, what you feed it.
you'll get the charge information, if you
read from a file format that contains this
information (e.g. .psf+.pdb or .parm7 + .pdb/.rst7...)

VMD itself has no pre-existing knowledge about
anything related to the 'chemistry' of your system.

cheers,
  axel.

LJ>
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-- 
=======================================================================
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.