On Mon, Jun 11, 2012, Ivan Ufimtsev wrote:
>
> How does Amber treat QM/MM MD with periodic boundary conditions?
> Specifically, who is the QM system replicated and its contribution
> included into the total energy? I'll appreciate if you point me to the
> literature
This is all pretty clearly documented in Section 3.6.5 of
the Amber12 Reference Manual. You can consult References 115 and 117
for more details.
....dac
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Received on Mon Jun 11 2012 - 19:00:03 PDT
