Re: [AMBER] Error during MMPBSA calc.

From: David Watson <>
Date: Fri, 19 Mar 2010 11:16:42 -0500

On Mar 19, 2010, at 10:55 AM, Jagan Mohan wrote:

> Dear Bill,
> Thanks for the response. I did change the MAXAT in molsurf.h but i still get
> the following error
> MAXAT=10000 exceeded


> On Fri, Mar 19, 2010 at 7:45 PM, Billy Miller III <>wrote:
>> I do not know what exactly is in your input, but if you are running molsurf
>> (MS set to 1), molsurf has a maximum number of atoms of 10000. To fix this
>> problem, you can increase MAXAT on line 4 in $AMBERHOME/src/etc/molsurf.h
>> to
>> fit the needs for your system size (i.e. something greater than 30000). You
>> will also need to recompile molsurf afterwards ("make install in"
>> $AMBERHOME/src/etc/).

Did you recompile molsurf as Billy suggested?
If you did, are you certain that it was installed into your $AMBERHOME/bin directory?
Double-check the time information on the molsurf executable.

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Received on Fri Mar 19 2010 - 09:30:02 PDT
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