[gmx-users] Lithium Ions in Gromos53A6

[Dr. Vitaly Chaban]

What about taking another alkali ion (are thery any in CROMOS53?) and
adjusting sigma&epsilon to reflect smaller size of Li(+)?

Of course, lithium is a pretty polarizable guy with certain covalent
bonding ambitions, but this does not prevent people to simulate it as
a hard [+1e] sphere...


Dr. Vitaly V. Chaban

Виталий Витальевич ЧАБАН


On Mon, Oct 6, 2014 at 2:57 PM, Hardy, Adam <ah259 at hw.ac.uk> wrote:
> Dear All,
>
> I find myself requiring lithium ions in a simulation using (a variant of) the Gromos53A6 forcefield.
>
> Chaging forcefields is not an appealing proposition due to the time already invested in the current one, so I was wondering had any suggestions or has perhaps gone to the effort of creating parameters for it?
>
> Thanks,
>
> Adam Hardy
> PhD Student
> School of Engineering and Physical Sciences
> Heriot-Watt University
> Edinburgh EH14 4AS, UK
>
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