About QM-MM

From: Francesco Pietra (chiendarret_at_yahoo.com)
Date: Tue Aug 28 2007 - 08:18:18 CDT

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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