AMBER Archive (2007)

Subject: AMBER: problem decomposing energies (MMPBSA)

From: Cyril Bauvais (bauvais_at_itodys.jussieu.fr)
Date: Thu Mar 15 2007 - 03:27:57 CST

Dear Amber users,

I have got a problem during MMPBSA analysis. I did MM_PBSA analysis for
a protein and ligand MD trajectory free energy study.

I got ELE=-69Kcal/mol. While, when I did DCTYPE=2, energy decompose
calculation for all the protein and then I added up the ELE interaction
energies from all the residues in the protein, the TELE= -35Kcal/mol, it
is half of the ELE energy from the calculation without decomposing.

Does someone could give me some help about that ? thanks very much in
advance.

Cyril

---------------------------------------------------------
Cyril Bauvais
Biocis - Lab. "Molécules fluorées"
Faculté de pharmacie - Université Paris Sud
5, rue JB Clément
92296 Chatenay-Malabry
tel: 0146835743
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