AMBER: Cu++ and RED

From: Cenk Andac <>
Date: Fri, 11 Feb 2005 01:46:13 -0800 (PST)

Dear amber community,

I have been trying to compute RESP charges for an
aminoacid derivative in complex with Cu(+2). I use
Gamess and RED to compute partial atomic charges.
However, I noticed that Gamess somewhat assigns (+1)
charge to the AA derivative - Cu complex but not (+2)
charge. The A.A. derivative itself has zero charge.

Is there anyway that I could set/modify RED parameters
so that (+2) charge is assigned to the AA
derivative-Copper complex ?



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Received on Fri Feb 11 2005 - 09:53:01 PST
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