The present MC/MD method may be applied to study the hydration of buried cavities. Here, we demonstrate this use case for the engineered L99A/M102Q mutant of T4lysozyme cavity. Simulations with MC/MD and pure MD were initiated with no water molecules in cavity (Figure ). The MC/MD simulations provided a smooth, physically plausible water distribution within the cavity (Figure ), while water did not penetrate to the cavity in a pure MD simulation (Figure ).