On Tue, Feb 26, 2013 at 6:50 AM, Soumya Lipsa Rath
<soumyalipsabt.gmail.com>wrote:
> Dear Amber users,
>
> The MMPBSA per-residue decomposition gives me the free energy of a single
> residue over all the residues in the complex. Is it possible to give a
> group of residues (say 10 residues) and calculate the contribution of one
> reside against the whole group? just like the earlier ANAL calculations of
> Amber9?
>
Not in an automated way. You can use pairwise decomposition to give
residue-residue interactions...
Other than those two approaches, you'll have to figure out how to extract
the info you want by adjusting the topology file or judiciously combining
pairwise decomp and per-residue decomp results.
HTH,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Tue Feb 26 2013 - 05:00:02 PST
