I want to simulate interaction between two fullerenes (C60) with AIREBO potential.
I want every C60 to have AIREBO between its atoms and LJ potential between two different C60’s.
I tried this for pair style definition:
pair_style hybrid airebo 3 0 0 lj/cut 10
pair_coeff * * airebo CH.airebo C NULL
pair_coeff * * airebo CH.airebo NULL C
pair_coeff 1 2 lj/cut 0.0207 3.16
But I encountered an error of all pairs coeffs are not defined.
How can I separate two C60 in AIREBO potential?
I know that Neigh_modify exclude do that, but in that way I also lose the LJ potential between C60’s. So they go through each other.
I would be so glad if anybody helps me.
Thanks a lot.