AbstractThe positions and orientations of water molecules in violuric acid crystals have been determined with the Metropolis Monte Carlo method. The interaction potentials between water and violuric acid needed in the simulation have been developed usingab initiocalculations corrected for the basis set superposition error with the C.P. technique and fitted to atom‐atom pairwise potentials. The agreement between experimental data and simulation results is good, proving that the interaction potentials can be used with confidenc