[AMBER] Energy decomposition

From: Guenegou, Guillaume [ORDFR] <GGUENEGO.ITS.JNJ.com>
Date: Fri, 17 Jun 2011 15:25:56 +0200

Dear all,

I am making some trials with Energy decomposition of mm_pbsa.pl
(amber11).
For this trial, there are one ligand and one receptor.

My ligand is a simple molecule, so it contains only one residue.
The receptor is composed of 259 residues.

You can find enclosed the input file (mmpbsa.in).

Unfortunately, the calculation leads to an error: Missing values for MM
BGAS.
I have found some amberlist mails which deals with this problem, but I
did not find the solution.

Thanks for any answer,
Regards,
G.GUENEGOU


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Received on Fri Jun 17 2011 - 06:30:03 PDT
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