Across our six repeats, simulated at 0.5 M probe concentration, the benzene binding site was readily found within an average of 34 GCNCMC moves. For context, we ran 700 moves per repeat in 24 hours of wall time on a GTX1080 GPU. Once the site was found, the ligand remained for the rest of the simulation as every deletion proposal was deemed unfavorable at this concentration. By binning the coordinates of sampled benzene heavy atoms onto a grid with 0.5 Å resolution, we can count the number of frames a benzene atom was present at each grid point and then average based on the total number of frames. By contouring this grid to represent an occupancy of at least 90% of our frames (Fig. ), we see a clear signal around the crystallographic binding pose indicating that a benzene molecule was present in this site for at least 90% of our simulation. Further, as no other grid points are occupied at such high percentages, the binding site is clear with a lack of false positives.