AMBER Archive (2005)

Subject: Re: AMBER: Meaning of induced dipole moments for atom pairs?

From: David A. Case (case_at_scripps.edu)
Date: Wed May 04 2005 - 17:13:14 CDT

On Wed, May 04, 2005, Cenk Andac wrote:

> Is it something that AMBER8 computes induced dipole moments for each atom
> separately based on their polarizibility and the electric field applied on
> each of the atoms

This is correct. The Amber force field has no notion of dipole moments for
pairs of atoms, although I suppose you could calculate such quantitites
 if you wanted to.

> Another question, does AMBER8 needs to find a center
> of mass to compute induced dipole moment
> for a pair of atoms?

For a neutral system, the dipole moment is independent of the origin. For a
charged system, the center of mass is one possible origin. Again, this is not
part of the force field.

...dac

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