[gmx-users] Lennard-Jones mixture with non-standard mixing rules and different interaction cut-offs -- simple way to implement?

Yehuda E. Altabet altabet at Princeton.EDU
Tue Jul 17 15:35:08 CEST 2018

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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