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
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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