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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Received on Thu Oct 01 2009 - 09:30:01 PDT
