On Tue, May 8, 2012 at 12:19 PM, Qiong Zhang <qiong.zhang.qzh.gmail.com>wrote:
> Hi all,
>
> I've got a PB decomposition question. I found that the non-polar solvation
> energies are not decomposable with amber11/ambertools1.5, showing all ZERO
> values for the non-polar solvation energies.
>
> I wonder if with amber12/ambertools12, the non-polar solvation energies are
> decomposable or not?
>
You can use the GB decomp and use those non-polar decomposition values as
an estimate, I think. Ultimately both PBSA and GBSA rely on the SA part to
calculate the non-polar solvation term (although PBSA also has a dispersion
term that may be more involved, but is not active for decomp as far as I
know).
HTH,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Tue May 08 2012 - 12:30:04 PDT
