AMBER Archive (2005)

Subject: Re: AMBER: vdw of h atoms

From: Bill Ross (ross_at_cgl.ucsf.edu)
Date: Fri Oct 28 2005 - 17:13:59 CDT

> Does someone know why these values of r and e differ so much from the values
> present in the force field?

I didn't read the rest of this mail in much detail, but for
monoatomic ions at least you can pick a value for e and then
find a corresponding value of r that will match the experimental
data. 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
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