[gmx-users] QMMM free energy

David van der Spoel spoel at xray.bmc.uu.se
Wed May 30 21:44:14 CEST 2007

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 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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