[gmx-users] QMMM free energy

[David van der Spoel]

David Mobley wrote:
> I think Erik is right, here. In a QM sense, what does it mean to have
> an atom that is halfway in between, say, hydrogen and carbon?
> 
> You might want to look at what Wei Yang at Florida State has been
> doing. If I remember correctly he has been making some efforts towards
> QM/MM free energy calculations...
> 
> David
But wouldn't BAR work just fine?

-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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