AMBER Archive (2008)

Subject: Re: AMBER: QM/MM

From: Gustavo Seabra (gustavo.seabra_at_gmail.com)
Date: Fri May 09 2008 - 09:18:21 CDT

Copper needs "d" orbitals, which are not implemented in sander for
regular QM methods. DFTB can in principle handle transition metals,
but there's no parameter set available in www.DFTB.org that includes
Cu. There are mention in the literature of such parameters, but they
have never been made generally available, so you'd have to contact the
authors for the parameters, but make sure they are compatible with the
other parameters you may need.

HTH,
Gustavo.

On Fri, May 9, 2008 at 4:28 AM, Syed Tarique Moin <tarisyed_at_yahoo.com> wrote:
> Hello,
>
> I am interested in QM/MM simulation of metalloenzyme contain copper
> ion using amber9 but as far as element supported by each QM method in
> amber9 does not have copper.
>
> So i need assistance in this regard
>
> Thanks in advance
>
> ________________________________
> Be a better friend, newshound, and know-it-all with Yahoo! Mobile. Try it
> now.
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