AMBER Archive (2008)

Subject: Re: AMBER: how to extract energy

From: David A. Case (case_at_scripps.edu)
Date: Sat May 24 2008 - 15:21:22 CDT

On Fri, May 23, 2008, Ross Walker wrote:
>
> If you are
> running implicit solvent GB then you can do a pairwise decomposition to find
> an individual molecules contribution to the total energy.

Note that the "decomposition" of GB energies into pieces is an approximate
scheme. Neither PME nor GB are pairwise decomposable in the usual sense.

...dac

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