Re: Mg++2 parameters
I recently asked a question about MM parameters for
Mg++2. Many thanks to all who responded. The
consensus is that the best are in:
J. Aqvist, Ion-Water Interaction Potentials Derived from Free Energy
Perturbation Simulations, J. Phys. Chem. (1990), 94, 8021-8024.
However, be warned if you do a CAS search on Aqvist
(as I did at the start of all this) the name is mispelled
as Aaqvist for this particular paper, proving once again that
our answers are only as good as our databases.....
p.s. If anyone from CAS is watching, feel free to
correct this error.
Dave
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David Hartsough dave &$at$& wh.bayer.com
Structural Chemistry
Bayer Research Center
400 Morgan Lane Phone: (203)937-2982
West Haven CT 06516 Fax: (203)937-2650
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The opinions expressed herein are solely those of the author
and are not necessarily those of Bayer
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