RE: [AMBER] Amber11, pure QM PBC

From: Ross Walker <>
Date: Tue, 13 Apr 2010 08:57:12 -0700

Hi Andrew,

> Will Amber11 be able to do pure QM systems with periodic boundary
> conditions? Will the QM algorithm scale?

At present, unfortunately not. The periodic boundaries are done with PME and
there is no notion of periodic QM atoms (except their mulliken charge
images) within the Fock matrix. Currently the code checks to make sure the
QM region size + cutoff does not extend beyond the box boundaries.

Pure QM systems are on a 'very long' list of features to be added at some
point in the "unforeseeable" future.

All the best

|\oss Walker

| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- |
| | |

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Received on Tue Apr 13 2010 - 09:00:08 PDT
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