Re: AMBER: charge of IRON in HEME!!

From: Qiang Lu <qiangl.uci.edu>
Date: Thu, 4 Sep 2003 17:40:48 -0700

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