Re: AMBER: QM/MM and unpaired spin

From: Gustavo Seabra <gustavo.seabra.gmail.com>
Date: Tue, 2 Dec 2008 22:11:25 -0500

On Mon, Dec 1, 2008 at 2:30 AM, Markus Kaukonen wrote:
> Dear Amber,
>
> 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?
>
> Terveisin, Markus

Hi Marcus,

**In principle**, SCC-DFTB can deal with the restricted open-shell
case. But it hasn't been tested much, so you need to be careful.

Good luck, 
-- 
Gustavo Seabra
Postdoctoral Associate
Quantum Theory Project - University of Florida
Gainesville - Florida - USA
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Received on Fri Dec 05 2008 - 18:32:16 PST
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