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Left side: free energy G(N) of the R8 system as a function of pocket occupancy for different ligand distances d from the wall, where N is the number of water molecules inside the pocket. The error bars are obtained by block averaging of pN distribution. Right side: scaled water density (ρ) distribution for selected ligand positions (intersections of the system along the z-axis). ρ=1.0 equals bulk water density of 0.033 Å−3.
