What version of MMPBSA.py are you using? If you download the newly released
AmberTools 1.5 from the Amber website, then that version will support
decomposition analysis.
-Bill
On Mon, Jun 6, 2011 at 1:07 PM, victor ma <victordsma.gmail.com> wrote:
> hi all
>
> I'm working on a protein-ligand binding problem and trying to get a
> per-residue energy decomposition. I followed the tutorial on AMBER's
> website, add this section into the mmpbsa.infile:
>
> &decomp
> idecomp=3,
> dec_verbose=1,
> /
>
>
> However, the run failed and it complains that it couldn't find any namelist
> called "decomp". I checked amber11 manual. It says: "idecomp Specifies
> whether or not to perform a decomposition analysis. (This option is not
> currently supported, but will be included in a later version)". It so, how
> do I get decomposed energies out of mmpbsa.py?
>
> THanks a lot.
>
>
>
> --
> Best regards,
>
> Victor
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>
--
Bill Miller III
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-6715
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Received on Mon Jun 06 2011 - 10:30:03 PDT
