Free Energy Perturbation simulations were done using the 28 March 2023 version of the LAMMPS program package. The "compute fep" had to be slightly adapted to be useable on systems, in which the atoms of one atom type (defined by their Lennard-Jones (LJ) parameters) can have different charges. For that the perturbation of the charges are applied by atom ID not by atom type (see Supporting Information, S6 for source code adaption).