Re: [AMBER] AMBER11 tutorial section 3.6

From: case <>
Date: Thu, 10 Feb 2011 07:55:24 -0500

On Wed, Feb 09, 2011, Jason Swails wrote:
> As the GB equations consist of pairwise, analytical terms, you're right that
> they're much easier to decompose than PB energies.

Just a note: the "pairwise" terms above depend on the effective Born radii,
which in turn depend on the positions of all atoms in the system. So, GB
theory is not pairwise decomposable in the sense that Coulomb's law is.
Various approximations can be used to get around this. And remember that any
decomposition is to be judged on its heuristic utility in understanding
trends, or in making simple predictions.


AMBER mailing list
Received on Thu Feb 10 2011 - 05:00:04 PST
Custom Search