To analyze classical and GCNCMC enhanced MSMD simulations we perform a very basic grid analysis similar to previously reported MSMD studies. After trajectory alignment, a fictitious grid is built in the system with grid voxels spaced 0.5 Å apart. Then, for each frame of the trajecotry we loop over all the heavy atoms of all the probes in the system (note: for GCNCMC simulations we only loop over the non-ghost probes). If a probe heavy atom is within 1.6 Å of any voxel, that voxels occupancy for that frame is assigned the number 1. The total occupancy of each voxel is then calculated by summing the amount of frames a probe was present. The final summation is then divided by the total number of frames to provide an 'average occupancy' for each voxel: