AMBER Archive (2005)

Subject: RE: AMBER: vdw of h atoms

From: Rhoad, Jonathan S. (rhoadj_at_missouri.edu)
Date: Fri Oct 28 2005 - 18:56:24 CDT

>Put another way, the Aqvist parameters for ions are
>relatively arbitrary in that the same results can be obtained
>with a continuum of other parameters.
>
>Bill

It is my understanding that the Aqvist parameters are designed to
reproduce both the energy of solvation and the correct ion-water
distance. While a continuum of parameters can reproduce one or the
other, only one value of A and one of B reproduces both simultaneously.

Jonathan Rhoad
123 Chemistry
Life Sciences Post-doctoral Fellow
Department of Chemistry
University of Missouri-Columbia
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