[gmx-users] Exotic metal species

Lili Peng lpeng at ucsd.edu
Thu Aug 13 07:04:41 CEST 2009

Der all,

I'd like to know if any has had experience in using GROMACS for modeling
exotic metal species like Gadolinium(III) and Indium(III)?  My system is
actually an Indium(III) ion coupled to  DTPA
(diethylenetriaminepentaacetate), an octadentate ligand forms bonds with
metals through three atoms of nitrogen and five atoms of oxygen.  I've
consulted the Gromacs wiki (
http://www.gromacs.org/WIKI-import/Exotic_Species) and it suggests that I
consult someone with expertise in this area.  Has anyone had any
(successful?) experience in this effort?

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