AMBER Archive (2004)

Subject: Re: AMBER: intramolecular energies

From: Guanglei Cui (cuigl_at_csb.sunysb.edu)
Date: Tue Sep 28 2004 - 11:11:10 CDT

What I want to calculate is the cohesive energy of some organic liquid,
not pairwise decomposition energies. Also I'd prefer to having it
calculated during an MD run, not postprocessing.

Guanglei

David A. Case wrote:

> I guess this depends on what you mean by intermolecular energies, i.e. what
> do you really want? PME energies are not pairwise decomposable in the way
> that conventional force fields are. If you want the interaction energy
> between two specific molecules, anal could do that for you. But since the
> reciprocal part of the energy includes both "inter" and "intra" components,
> it's not clear how such a division would be made (or what use it would be
> in the first place...)
>
> ...dac
>
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