Did you change AMBERHOME when you built the new Amber? I'm also not exactly
sure what you did. Did you JUST recompile mm_pbsa.pl? My suggestion is to
change MAXAT in molsurf.h and recompile in the same place. There's not much
point in copying an entire source directory to change a single max
parameter.
My guess as to what's happening is that you never changed AMBERHOME and/or
if you only compiled mm_pbsa, molsurf is not included with that so it's
still using the version in which you didn't change MAXAT.
Good luck!
Jason
2010/11/2 王亚茹 <xiaoruru1984.163.com>
> Dear all：
>
> when I run mm_pbsa, it gives me
> FORTRAN STOP
>
> MAXAT=10000 exceeded
> I find my problem that m system has more than 10000 atoms.So I changed the
> value of MAXAT in molsurf.h (as said in
> http://archive.ambermd.org/200605/0052.html).
>
> Before changing the value ofMAXAT in molsurf.h, I copy myAMBER9source
> program in anew file, named amber-new, andrecompile mm_pbsa after changing
> the value. But when I run the mm_pbsa in /home/amber-new/exe with thecommand
> “./mm_pbsa.pl mm_pbsa.in > mm_pbsa.log”, the problem still exists. My
> question is: is there any mistake when I execute? Maybe change the parameter
> somewhere else?
>
>
>
> Thanks in advance!
>
>
>
> Yaru Wang
>
>
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>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Tue Nov 02 2010 - 06:30:04 PDT
