Revised central force potentials for water

Abstract

Computer simulation by the molecular dynamics technique has been used to investigate a modification of the previously introduced ’’central force model’’ for liquid water. The simulation involved 216 molecules, with periodic boundary conditions and Ewald summation, at 29.5°C and 1 g/cm3. In all respects considered (pressure, energy, pair correlation functions, self-diffusion rate) the revised set of interactions represents water more accurately than the earlier set.