I'm using AMBER11 with AMBERTOOLS1.4. So i guess I need 1.5 for energy
decomposition?
Thanks.
On Mon, Jun 6, 2011 at 12:10 PM, Bill Miller III <brmilleriii.gmail.com>wrote:
> 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
> > _______________________________________________
> > 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
>
--
Best regards,
Victor
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Received on Mon Jun 06 2011 - 10:30:05 PDT
