AMBER: problem decomposing energies (MMPBSA)

From: Cyril Bauvais <>
Date: Thu, 15 Mar 2007 10:27:57 +0100

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


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


The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to
Received on Sun Mar 18 2007 - 06:07:18 PDT
Custom Search