AMBER Archive (2005)

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

From: Cenk Andac (cenk_andac_at_yahoo.com)
Date: Thu May 05 2005 - 19:28:49 CDT

Thanks for replying.

Just one more dummy question.
I suppose that a total induced dipole moment for a
pair of atoms printed in a sander output would be a
vectorial (but not a regular) sum of the atomic
induced dipole moments. Is this correct?

best regards,

jenk.

--- "David A. Case" <case_at_scripps.edu> wrote:
> 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.
>
..dac

                
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