Re: AMBER: problems on mm_pbsa

From: Ray Luo <rluo.uci.edu>
Date: Tue, 13 Jun 2006 22:04:28 -0700

I suggest that you run molsurf (by hand) with one of your complex pdb
files to see whether it works. Alternatively, you can set MS to 0 to use
sander's SA calculation routine.

Ray

> when I run Amber9/mm_pbsa, it gives me "MAXAT=10000 exceeded" .
>As has been reporteb on the Amber Mailing list Archive (e-mail Apr 29
>2004), I modified the molsurf.h file on the $AMBERHOME/src/mm_pbsa
>directory and then, compiling all, I obtained the same error.
>Mm_pbsa module works well with the ligand but when I use the receptor or
>the complex (17000 atoms) other errors like this occurred:
>
>
> 
-- 
====================================================
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.uci.edu
Home page: http://rayl0.bio.uci.edu/rayl/
====================================================
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Sun Jun 18 2006 - 06:07:09 PDT
Custom Search