AMBER: Representation of cations in MD

From: Thomas Steinbrecher <>
Date: Fri, 20 May 2005 02:30:24 -0700

Dear AMBER users,

I seem to recall that there is a paper that discussed representing a
cation of charge +2 (magnesium or zinc?) in an MD simulation as one big
particle including its inner solvation shell. The study was concerned with
the binding of the cation to a biomolecule.

Unfortunately, I have not been able to find the reference I am thinking

Can someone point me to this paper or give me some hint where to look?

Kind Regards,


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Received on Fri May 20 2005 - 10:52:59 PDT
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