I'm trying to calculate free energies using the thermodynamic integration method. Thus, I need to perform the simulations considering two intermolecular potentials: the standard LJ for solvent-solvent, and a modified LJ (using a coupling variable) for solvent-solute. Is it possible to implement it in Cassandra?
I need also to add a soft-core potential to avoid molecule overlapping for low values of the coupling parameter.
