AMBER Archive (2004)

Subject: AMBER: ptraj and dipoles

From: Herbert Georg (hcgeorg_at_if.usp.br)
Date: Thu Feb 05 2004 - 15:40:24 CST

I would like to check the unit of the dipole moment given by the
'vector' command of ptraj??
The manual says it is not normalized. What does it mean? If the dipole
is calculated with the formula:

dipole = sum_over_the_atoms_in_the_mask ( charge[i]*position_vector[i] )

and the mask is neutral, then I don't understand why the dipole vector
must be normalized.

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu