VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Wed Feb 24 2010 - 13:22:51 CST

On Wed, Feb 24, 2010 at 1:37 PM, <matziast_at_med.uth.gr> wrote:
> Hi, i have calculated the dipole moment of a selection with the command measure
> dipole, the results were -6.11, -10.07, 29.77. then i did the same but i used
> an appropriate script (sum q*r)and the results were -6.31 -9.82, 28.9 why that
> happened, how the differences can be interpreted does anyone know how exactly
> "measure dipole" calculate the dipole moment?

is your selection neutral?

axel.

> thanks in advance
> 

-- 
Dr. Axel Kohlmeyer    akohlmey_at_gmail.com
http://sites.google.com/site/akohlmey/
Institute for Computational Molecular Science
Temple University, Philadelphia PA, USA.