Dear Jason,
Thanks for the reply.
Soumya
On Tue, Feb 26, 2013 at 6:20 PM, Jason Swails <jason.swails.gmail.com>wrote:
> 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 - 06:30:03 PST
