AMBER Archive (2003)

Subject: AMBER: charge of IRON in HEME!!

From: Pradipta Bandyopadhyay (pradipta_at_cgl.ucsf.edu)
Date: Thu Sep 04 2003 - 19:28:11 CDT

 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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