AMBER Archive (2008)

Subject: Re: AMBER: QM/MM

From: Taufik Al-Sarraj (taufik.alsarraj_at_utoronto.ca)
Date: Wed Jun 11 2008 - 11:28:34 CDT

That is all the information i needed, thank you Gustavo

Gustavo Seabra wrote:
> 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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