Dear Billy and David,
Thanks for the help. It worked. The last time I just forgot to do the make
before the make install. Now its all fine and running.
Best
Jagan Mohan
On Fri, Mar 19, 2010 at 9:46 PM, David Watson <dewatson.olemiss.edu> wrote:
> 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.
>
>
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Received on Sat Mar 20 2010 - 02:00:03 PDT
