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?
Thanks, Lili
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