AMBER: charge of IRON in HEME!!

From: Pradipta Bandyopadhyay <pradipta.cgl.ucsf.edu>
Date: Thu, 4 Sep 2003 17:28:11 -0700 (PDT)

 Hi,

   I am wondering what is the best way to get charges of IRON in HEME. I
have IRON in +3 state. How people do it - just RESP using HF ESP (HF is
usually terrible for Fe containing molecules though)? Do people put some
constraints on the charge of Iron?

thanks.

        Pradipta


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Received on Fri Sep 05 2003 - 01:53:01 PDT