On Wed, Aug 24, 2011 at 6:27 PM, Bill Miller III <brmilleriii.gmail.com>wrote:
> The sander decomposition can only handle a certain number of "groups" of
> atoms (8, I think).
Actually 7 ;). This will be addressed in the next version of MMPBSA.py.
> If you broaden print_res to include only 8 groups by including more
> residues than you may actually want then you should be able to circumvent
> this error.
>
> I hope that helps.
>
> -Bill
>
>
>
> On Aug 24, 2011, at 5:56 PM, Yi An <anyiphysics.gmail.com> wrote:
>
> > Dear amber users,
> >
> > When I use mmgbsa.py to decompose interaction energy between a ligand and
> a
> > protein, I have the following problem.
> >
> > In the input file, I put a lot of items in "print_res". For example, I
> set
> >
> "print_res=1-6,29-43,53,55-58,60,96-105,225,248,250-258,266-280,289,291,298,314-327".
> > However, in my output file, only "1-6,29-43,53,55-58,60,96-105,225,248"
> get
> > their energy calculated. "248,250-258,266-280,289,291,298,314-327" don't
> > appear in the output file. Does anyone know the reason? Thank you.
> >
> > Yi An
> > Department of Chemistry
> > Texas A&M University
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>
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--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Wed Aug 24 2011 - 15:30:05 PDT
