[gmx-users] Lennard-Jones mixture with non-standard mixing rules and different interaction cut-offs -- simple way to implement?
mark.j.abraham at gmail.com
Wed Jul 18 11:48:42 CEST 2018
Only tables can implement either of your requirements.
On Tue, Jul 17, 2018, 15:35 Yehuda E. Altabet <altabet at princeton.edu> wrote:
> Hello all,
> I'd like to simulate a Lennard-Jones mixture.
> For simplicity, let's say it's a binary A B mixture.
> However, sigma_AB and epsilon_AB are set independently (i.e. NOT derived
> from a standard mixing rule of AA and BB parameters).
> In addition, I'd like AA, BB, and AB interactions to all have different
> interaction cut-offs.
> Is this possible to implement in a simple manner or does this require
> using a tabulated potential?
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