MD simulations use periodic boundary conditions to replicate bulk liquid systems. The success of this assumption depends on the size of the simulation box which determines the distance between the particles and their nearest images. A small simulation box would mean smaller distances between particles and their periodic images leading to higher interactions between them, which is not desirable as this imposes correlations not expected in fluids. To understand the effect of box size on the calculated values of log K ∞ eq and energy barriers, WMetaD simulations were performed with boxes #4 and #7 in Table with the new PIM potential. The results are presented in Figure .