Re: About QM-MM

From: Francesco Pietra (chiendarret_at_yahoo.com)
Date: Tue Aug 28 2007 - 14:46:49 CDT

--- Ilya Chorny <ichorny_at_gmail.com> wrote:

> 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
>

There might be interest - I believe - to treat a small QM part in very large
systems. Apo-portions, complexes ...

francesco

>
> 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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