The sander decomposition can only handle a certain number of "groups" of atoms (8, I think). 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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Received on Wed Aug 24 2011 - 15:30:04 PDT
