Can you run the example mm_pbsa.pl decomposition calculations that are in
$AMBERHOME/src/mm_pbsa.pl/Examples?
Another suggestion might be to try MMPBSA.py if you have Amber 11 and
AmberTools 1.5.
-Bill
On Fri, Jun 17, 2011 at 9:25 AM, Guenegou, Guillaume [ORDFR] <
GGUENEGO.its.jnj.com> wrote:
> Dear all,
>
> I am making some trials with Energy decomposition of mm_pbsa.pl
> (amber11).
> For this trial, there are one ligand and one receptor.
>
> My ligand is a simple molecule, so it contains only one residue.
> The receptor is composed of 259 residues.
>
> You can find enclosed the input file (mmpbsa.in).
>
> Unfortunately, the calculation leads to an error: Missing values for MM
> BGAS.
> I have found some amberlist mails which deals with this problem, but I
> did not find the solution.
>
> Thanks for any answer,
> Regards,
> G.GUENEGOU
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
>
--
Bill Miller III
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-6715
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sat Jun 18 2011 - 05:30:03 PDT
