AMBER Archive (2009)

Subject: [AMBER] decomposing energies

From: Beroza, Paul (Paul.Beroza_at_elan.com)
Date: Thu Oct 01 2009 - 11:15:07 CDT

Amberites,

 

I'm interested in identifying contributions to an intermolecular system
on the atomic level in a trajectory snapshot. That is, I'd like to get
my hands on each contribution to the Amber force-field energy.

 

For instance, "the van der Waals interaction between atoms i and j
contributes X to the total energy of the system, and the torsion angle
i,j,k,l contributes Y"

Surely this has been done before, but I can't find a reference to it.
Any pointers?

 

Thanks, Paul

 

Paul Beroza, Ph.D.

Elan Pharmaceuticals

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