In summary, the entire protocol involves running regular MD to propagate the system, with GCNCMC moves interspersed. An insertion or deletion move is selected with equal probability. For an insertion move, a "ghost" molecule is randomly placed into the GCMC region while for a deletion move, a fully interacting molecule within the GCMC region is randomly selected. The intermolecular nonbonded interactions of the selected molecule are then scaled appropriately throughout the switch. To avoid numerical instabilities as a result of the nonphysical states sampled during a move, a soft-core Lennard Jones potential is used as described previously. For an insertion move, the Lennard Jones interactions are fully switched on before the electrostatics and vice versa for a deletion move to avoid any naked charges. At the end of the NCMC move, the acceptance test is performed according to Equations 6 & 7 and, if the move is accepted, the new state is added to the Markov chain. If the move is rejected, a copy of the previous state is added to the chain and the simulation continues.