[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...
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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