Subject: potential functions for metal ions?

From: Hannes Loeffler <[email-masked]>
Date: Fri, 9 May 2003 17:52:59 +0900

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.