I am modelling a system containing silicon and carbon. The silicon interactions are modelled via SW and carbon via AIREBO. S-C interactions are via a LJ 12-6 potential. I would like to know whether there is a method to output the per atom potential energy contributed only by the LJ potential, much like compute pe/atom but only for LJ interactions.
I understand that there are the computes of compute pair and compute group/group, but these seems to give only a global scalar. Kindly correct me if I’m wrong and any input is greatly appreciated.
School of Mechanical and Aerospace Engineering
Nanyang Technological University, Singapore