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From: Hannes Loeffler <hloeffler -A_T- lac.chem.nagoya-u.ac.jp>
Organization: Nagoya University
To: CCL <chemistry&$at$&ccl.net>
Subject: potential functions for metal ions?
Date: Fri, 9 May 2003 17:52:59 +0900
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Message-Id: <200305091752.59493.hloeffler;at;lac.chem.nagoya-u.ac.jp>

Hi CCLers,

I'm looking for potential functions for first row transition metals (mainly 
Fe2+/3+, Mn2+, etc.) of the simple L-J type for such force fields as CHARMM 
et al.  These potentials should yield reasonable solution structure 
(coordination numbers, RDFs, etc.).  As I use the functions in QM/MM 
calculations effective potentials are sufficient for me.

TIA,
Hannes.