Output potential energy between two groups

Hi everyone,

I want to simulate interfacial strength between graphene and polymer. The graphene and polymer are defined as two differen groups, respectively. My question is how to output the potential energy (van der waals energy) between graphene (group 1) and polymer (group 2)?

Kind regards,


compute group/group command

Dear Mingchao

compute group/group calculates the total energy not only LJ energy.If
you want to compute the energy contribution from the lj/cut
interaction only, then you can just go to compute_group_group.cpp and
comment out the first four lines of ComputeGroupAtom::init() and
recompile the source code. That is of course assuming that the energy
contribution is from the lj/cut only and not from the airebo or
lj/coul. It won't work if it were the latter case.
The modified file for this purpose is attached.


compute_group_group.cpp (5.68 KB)