Partial charges in hybrid AIREBO+lj/coul/tip4p

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1

Dear LAMMPS Community,

When simulating hydrogenated graphene (with AIREBO) in contact with TIP4P water using pair_style hybrid, should partial charges be assigned to the hydrogen and carbon atoms? I realize that AIREBO doesn’t require any a priori partial charges on atoms, but I suspect that the LJ+Coulomb interactions between water and the hydrogen/carbon atoms will unphysical if we don’t assign partial charges to those atoms. Is this correct? We may assume that no bond breaking will occur in the simulation.

Best,
David

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It's up to you and your model. AIREBO pays no attention
to charges. You should be listing no bonds for the graphene.
That would mess things up due to the exclusion rules
in special_bonds you use for water.

Steve