Figure 1.

Pair potential energy functions for the interaction between a solute water molecule and a solvent water oxygen atom, taken along the line (x=0, y=0), where the solvent water molecule has its center of charge at the origin and its dipole aligned with the z-axis. The solid line is obtained using the exact Coulomb interactions and is the same for all box sizes using the current method. All other lines are for the supercell method using cubic data structures with sizes 10 Å (dashed line), 20 Å (dot-dashed line), and 30 Å (dotted line).