[CPMD-list] QM/MM with PBC

[Axel Kohlmeyer]

On Tue, 19 Jun 2007, Dan T Major wrote:

DM> Hi,
DM> Can you do QM/MM with periodic boundary conditions in cpmd?

yes!

well, the classical system has PBC (or not, depending on the
classical code you use), but the embedded QM system is treated 
as an isolated system.

cheers,
  axel.

DM> Thanks,
DM> Dan

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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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