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
[snip]
>
> On Fri, Mar 19, 2010 at 7:45 PM, Billy Miller III <brmilleriii.gmail.com>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.
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Mar 19 2010 - 09:30:02 PDT
