Re: [AMBER] AMBER: molsurf.c error

From: Jason Swails <>
Date: Tue, 2 Nov 2010 08:18:33 -0500

Did you change AMBERHOME when you built the new Amber? I'm also not exactly
sure what you did. Did you JUST recompile 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

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!

2010/11/2 王亚茹 <>

> Dear all:
> when I run mm_pbsa, it gives me
> 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
> 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.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
> _______________________________________________
> AMBER mailing list

Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
AMBER mailing list
Received on Tue Nov 02 2010 - 06:30:04 PDT
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