RE: AMBER: QM/MM and unpaired spin

From: Ross Walker <>
Date: Mon, 1 Dec 2008 08:40:20 -0800

Hi Markus,

> Is there at the moment (Amber10) a way to run a Amber build in QM/MM
> simulation with odd number of electrons in the QM system?

Unfortunately not... There is not code in there to support RHF or UHF so it
is currently restricted to close shell systems. Adding support for UHF is on
my long list of things to do but will hopefully get added at some point.

All the best

|\oss Walker

| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- |
| | PGP Key available on request |

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Received on Fri Dec 05 2008 - 18:22:30 PST
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