single layer of graphene in external electric field


I want to simulate a single layer of graphene that interacts with external non-uniform electric field.For example, by locating two planes of opposite charged particles each side of layer or using e-field command. The pair interaction between C atoms which I have to use is airebo, and it works well when there is no external field.

However, I do not know how to define the interaction between charged particles and C atoms. I got an error when I apply the electric field which means I missed something.
does anyone have the experience of simulating single layer of graphene with external e-field?

Thank you in advance,

First, pair style airebo doesn’t use charged particles. It doesn’t compute
any interactions with a defined charge per atom.

Second, what is the error message you are getting?


Additionally, AIREBO is parameterized to include the nuclear-electron and electron-electron effects in its nuclear-nuclear interactions, so that defining an additional Coulomb potential on top of it (hybrid/overlay) is not going to give you consistent nor good results.

It is best to use a potential that is parameterized with charges, e.g. ReaxFF (pair_style reax/c) or COMB (pair_style comb3).