Re: About QM-MM

From: Christopher Harrison (char_at_ks.uiuc.edu)
Date: Tue Aug 28 2007 - 12:42:51 CDT

Hi Francesco,

We are currently in the early stages of planning and developing a QM-
MM implementation for NAMD. There's obvious interest from the
community as well as our own group for this functionality.

We'd be happy to hear about any specific types of QM-MM calculations,
functionalities or applications that might be useful to those
interested.

Best,
Chris

Christopher Harrison
Postdoctoral Research Associate
Theoretical and Computational Biophysics Group
University of Illinois at Urbana-Champaign
char_at_ks.uiuc.edu

On Aug 28, 2007, at 8:18 AM, Francesco Pietra 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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