AMBER Archive (2008)

Subject: Re: AMBER: QM/MM and unpaired spin

From: Gustavo Seabra (
Date: Tue Dec 02 2008 - 21:11:25 CST

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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