VMD-L Mailing List

From: Per Jr. Greisen (greisen_at_binf.ku.dk)
Date: Fri Mar 02 2007 - 06:26:23 CST

Hi,

I am trying to calculate the dipole moment and the dipole vector for a
protein in VMD. So I have made a script getting the charge from PSF and
using the formula

\mu = \sum 4.8*Q_a * R_ab

to compute the size of dipole-moment where the summation is over all the
atoms including hydrogen. My problem is that I get a huge number out in
Debye and I do not have big confidence in the number - is the formula
correct?

Assuming dipole moment is correct - one can relate the size of the dipole
moment with the size of ones unit cell and the size of periodic boundary
conditions?

Any suggestions appreciate. Thanks in advance 

-- 
Best Regards
Per Jr. Greisen