Re: About QM-MM

From: Ilya Chorny (
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.


On 8/28/07, 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
> ____________________________________________________________________________________
> Moody friends. Drama queens. Your life? Nope! - their life, your story.
> Play Sims Stories at Yahoo! Games.

Ilya Chorny Ph.D.

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:45:10 CST