Re: [AMBER] Amber11, pure QM PBC

From: case <>
Date: Mon, 12 Apr 2010 12:18:05 -0400

On Mon, Apr 12, 2010, wrote:
> Will Amber11 be able to do pure QM systems with periodic boundary
> conditions?

No. The implementation of periodic boundary conditions assumes (as in
Amber10) that one has a QM region whose extent is small compared to the
dimensions of the unit cell.

Will the QM algorithm scale?

The routines are modestly parallel (to at most about 8cpus). See the
discussion in Walker et al., J Comput. Chem. 29:1019 (2008).


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Received on Mon Apr 12 2010 - 09:30:05 PDT
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