How to achieve the compute group/group when using ReaxFF?

LAMMPS LAMMPS General Discussion
1

Hi,
I am currently using ReaxFF as the force field for my simulations, and I want to calculate interaction energy between two groups. I realised the command ‘compute group/group’ doesn’t support ReaxFF. Just wondering if there are some other ways that I can get the interaction energy between two groups of atoms?

Thank you in advance!

Regards,
Yang

2

ReaxFF is a complicated manybody potential, that is why it is not supported by compute group/group. Maybe you could use the rerun command and take energy differences of the different groups using fixed atom positions. rerun command — LAMMPS documentation