AMBER Archive (2004)

Subject: Re: AMBER: mm_pbsa question: MAXAT=10000 exceeded

From: Holger Gohlke (gohlke_at_bioinformatik.uni-frankfurt.de)
Date: Thu Apr 29 2004 - 01:42:27 CDT

"Fang, Jianwen" schrieb:
>
> Dear all,
> when I run mm_pbsa, it gives me
> FORTRAN STOP
> MAXAT=10000 exceeded

The error occurs because molsurf (see source in $AMBERHOME/src/mm_pbsa)
by default only accepts < 10000 atoms. So you need to increase the
parameter MAXAT in molsurf.h to something larger than your system size
and recompile molsurf (do a "make install" in $AMBERHOME/src/mm_pbsa).

Best regards

Holger

>
> My system has more than 10000 atoms. My question is: is there any way I overcome the problem? Maybe change a parameter somewhere?
> Thanks in advance!
> JF
>
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-- 
++++++++++++++++++++++++++++++++++++++++++++++++++                             
Dr. Holger Gohlke

J.W. Goethe-Universität
Fachbereich Biologie und Informatik
Institut für Mikrobiologie	
Marie-Curie-Str. 9              
60439 Frankfurt/Main            
Germany                         

Tel.:  (+49) 69-798-29411; Fax: (+49) 69-798-29826
Email: gohlke_at_bioinformatik.uni-frankfurt.de
URL:   http://www.rz.uni-frankfurt.de/~hgohlke
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