AMBER Archive (2008)

Subject: Re: AMBER: QM/MM

From: Gustavo Seabra (gustavo.seabra_at_gmail.com)
Date: Wed Jun 11 2008 - 10:22:16 CDT

On Wed, Jun 11, 2008 at 12:09 PM, Taufik Al-Sarraj
<taufik.alsarraj_at_utoronto.ca> wrote:
>
> Hi,
> This is a general question. I was approached by a colleague about running a
> QM or QM/MM calculation. The calculation involves structure optimization
> only. The molecule consists of 90 atoms (C, H, N and 2 Cu)
>
> can AMBER9 do this? is there a tutorial that i can start with?

No. There are no semi-empirical parameters for Cu implemented in
Amber9 or even in Amber10. If you can find a DFTB parameter set for
Cu, then Amber 10 can use it (assuming it is compatible with the other
parameters available).

Other options would be to:
1. Use the Amber / PUPIL / Gaussian interface to use a more general
quantum method from gaussian. This interface is available in Amber10.
or
2. Use Gaussian itself (either with ONIOM or full quantum).

HTH,
Gustavo.
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