Hi Jason,
Thanks a lot for your suggestion.
Qiong
On Tue, May 8, 2012 at 3:26 PM, Jason Swails <jason.swails.gmail.com> wrote:
> 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 - 13:30:04 PDT
