Re: AMBER: pbsa error in mm_pbsa amber 8

From: Ray Luo <>
Date: Fri, 10 Dec 2004 10:17:07 -0800

Ben Cossins wrote:

> I have been using mm_p-bsa from amber 8 to calculate binding energies of
>ligand-receptor systems. I get an error from pbsa when it is calculating
>ligand solvation energy for some ligands and not for others.
>The message is:-
>PB Warning in epsbnd(): No neighbor found for reentry boundary grid
>I have applied all bug fixes.
>I have had a look at the code giving this error but dont instantly see what
>the error is for. I have seen that there has been a bug fix (bug fix4) a few
>lines above this.
>Can anyone offer me any advice.
Hi Ben,

It's _not_ an error message, but a warning only. It can be ignored if
the pbsa calculation successfully completed.


Ray Luo, Ph.D.
Department of Molecular Biology and Biochemistry
University of California, Irvine, CA 92697-3900
Office: (949)824-9528         Lab: (949)824-9562
Fax: (949)824-8551          e-mail:
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Received on Fri Dec 10 2004 - 17:53:00 PST
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