[gmx-users] Lennard jones parameters for ions

[Dr. Vitaly Chaban]

Ionic and atomic radii are the same..? Wow!

You should reparametrize Fe(+++) obviously.
Dr. Vitaly V. Chaban

Виталий Витальевич ЧАБАН


On Fri, Jul 25, 2014 at 1:39 PM, #SUKRITI GUPTA#
<SUKRITI002 at e.ntu.edu.sg> wrote:
> Dear Gromacs users,
>
>
> I wanted to simulate metal ions in gromacs. For Fe+2, I have lj potential parameters already defined in OPLSAA forcefield, so I wanted to know if I want to add FE+3 in my simulation, then the LJ parameters for it will be different from that of Fe+2 or same?
>
>
> I thought it will be same because vander waals radii is defined for a element and not ion, hence it will be same for Fe or Fe+2 or Fe+3.
>
>
> Regards
>
> Sukriti
>
>
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