AMBER Archive (2005)

Subject: AMBER: Cu++ and RED

From: Cenk Andac (cenk_andac_at_yahoo.com)
Date: Fri Feb 11 2005 - 03:46:13 CST


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 ?

Regards,

Jenk.

                
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