AMBER Archive (2004)

Subject: Re: AMBER: pbsa error in mm_pbsa amber 8

From: Ray Luo (rluo_at_uci.edu)
Date: Fri Dec 10 2004 - 12:17:07 CST

Ben Cossins wrote:

>Hey,
> 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.
>
>Thanks
>
>Ben
>
>
Hi Ben,

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

Best,
Ray 

-- 
====================================================
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: rluo_at_uci.edu
Home page: http://rayl0.bio.uci.edu/rayl/
====================================================

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