[gmx-users] parameters for Cerium

Lieven Buts lieven at ultr.vub.ac.be
Thu Feb 27 17:24:18 CET 2003

Elena Molteni wrote:
> 2) anyway, how can I obtain reasonably good VdW "c6" and "c12" parameters
> for Ce(III)? (without running an ab initio calculation or something like
> that!) Which is their exact definition? (I know the general form of the VdW
> potential, but I remember there are slightly different definitions...). Can
> I find some information on this on the gromacs website or somewhere else?

Last year I converted the Lennard-Jones parameters for manganese(2+)
from the MM3 force field to something Gromacs could use. My conversion
is available in the gmx-users archive:


along with a verification I did on calcium(2+) ions:


I have used these parameters in a protein simulation. I do not think
they are very critical in this context, and the structure of the metal
binding site is stable throughout the simulation and matches everything
I read about it. 

If you could find similar parameters for Ce(III), maybe you could
do an analogous conversion.

Lieven Buts
Department of Ultrastructure
Vrije Universiteit Brussel

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