VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_cmm.chem.upenn.edu)
Date: Sat Jun 07 2008 - 12:47:19 CDT

On Sat, 7 Jun 2008, Alexandre A. Vakhrouchev wrote:

AV> Hi!
AV>
AV> To which point of molecule does dipole moment corresponds? I'd like to
AV> get angle between dipole vector and axis of nano channel, so should I
AV> take geometric center of molecule or weighted one?

the dipole vector of a molecule has no reference point
(it is not a "point dipole") as its value is by definition
translationary invariant.

thus your choice of center can be to your liking.
for the dipole monitor plugin, i chose the geometric
center (for simplicity since it does not depend on
additional information to present and/or correct).

cheers,
    axel.

AV>
AV> Thank you!
AV>
AV> 

-- 
=======================================================================
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.