On Sat, Jun 11, 2016 at 10:48 AM, Allen Zou <zycz138.126.com> wrote:
> Dear Amber experts,
>
>
> It is known that we can perform free energy decomposition using MMPBSA.py,
> but when I do QM/MM MD, I can't use that module to decompose the free
> energy contributions of QM/MM-GBSA. Do you know why
The simple answer is that QM decomposition was never coded. This is
likely because QM Hamiltonians are not even approximately decomposable like
typical fixed-charge classical force fields are. MM-GBSA can be
approximately pairwise-decomposed (in the nonbonded terms), but QM cannot.
and how we can do that with any other methods?
>
Don't use QM on any part of the system.
HTH,
Jason
--
Jason M. Swails
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Received on Tue Jun 14 2016 - 20:30:02 PDT
