[AMBER] MMGBSA: pairwise decomposition

From: George Tzotzos <gtzotzos.me.com>
Date: Tue, 26 May 2015 19:53:39 +0200

I’d appreciate any clarifications regarding the decomposition output and in particular “interactions” of specific residues with THEMSELVES.

Example of a ligand in complex with a receptor:

Resid 1 Resid 2 TOTAL

0VA 126 0VA 126 9.97

An associated question is whether the sum of the totals of pairwise interactions should be equal or nearly equal to deltaG-binding of the ligand.

Thanks in advance for any suggestions / comments
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Received on Tue May 26 2015 - 11:00:04 PDT
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