AMBER Archive (2003)

Subject: Re: AMBER: charge of IRON in HEME!!

From: Qiang Lu (qiangl_at_uci.edu)
Date: Thu Sep 04 2003 - 19:40:48 CDT

Hi Pradipta,

You'd better not use +3 for iron. I used +2 for zinc before. The
result is not reasonable. You can try DFT B3lyp6-311+g* . 

-- 
Best regards,
 Qiang                            mailto:qiangl_at_uci.edu

=================Original message text===============

 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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