Re: About QM-MM

From: Ilya Chorny (ichorny_at_gmail.com)
Date: Tue Aug 28 2007 - 10:21:24 CDT

I believe Amber and CHARMM have QM-MM implemented. Also you can download the
Car-Parinello code which has QM-MM. I think the reason that NAMD does not
have it as simple as no one has implemented it. NAMD is designed to simulate
very large systems where QM/MM woulnd not be tractable or useful.

Ilya

On 8/28/07, Francesco Pietra <chiendarret_at_yahoo.com> wrote:
>
> I wonder why no QM-MM in NAMD. Is that because of disbelief in
> semiempirical
> electronic calculations, such as MNDO AM1 PM3 DFTB, or is just because no
> developer has yet had time to consider that facet?
>
> The other side of the coin is MD included in well established QM code
> suites,
> which become unmanageable with molecules of common interest.
>
> These are not intended to be provocative questions. To the contrary, views
> about QM-MM from the two sides may help planning research in the
> scientific
> community.
>
> Thanks
>
> francesco pietra
>
>
>
>
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-- 
Ilya Chorny Ph.D.

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