Hybrid/Overlay: Same atom pair with repeated sub-style

I was wondering if there were any work-arounds for setting the same pair sub-style for a given pair of interacting atoms, while using the hybrid/overlay pair_style?

Specifically, I want to setup a simulation with one type of atom, which interact with a lj/cut term + 2 gauss/cut terms (with the latter being centred/parameterised uniquely).

I understand that if I do the following (with appropriate values in place of the {}), the first gauss/cut will be overwritten:

pair_style hybrid/overlay lj/cut 10.0 gauss/cut 10.0
pair_coeff 1 1 lj/cut {} {}
pair_coeff 1 1 gauss/cut {} {} {}
pair_coeff 1 1 gauss/cut {} {} {}

Would I need to define a new pair_style in order to achieve this kind of behaviour (perhaps a modification of the gauss/cut to have two wells), or is there a work-around to achieve the same thing?

One option I can think of is to duplicate the gauss/cut source files and rename it e.g. gauss2/cut, though this probably isn’t the best way?


You can specify a pair style multiple times and address them individually in the pair_coeff commands. This is explained in the documentation.

Ah, found it. Thank you.