Interaction Energy

Dear Anand,

There is no tool (as yet) to calculate the interaction energy between two species. However, with writing a small analysis code, you can extract this information from simulation trajectories by using the arrays that store interaction energies (vDW and real space electrostatics) between pairs of molecules. Please look at the arrays nrg_pair_vdw and nrg_pair_qq in pair_nrg_routines.f90.

We will consider to add this functionality in the next Cassandra release.

Best,
Jindal