RE: AMBER: vdw of h atoms

From: Rhoad, Jonathan S. <>
Date: Fri, 28 Oct 2005 18:56:24 -0500

>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.

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
The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to
Received on Sat Oct 29 2005 - 01:53:00 PDT
Custom Search