Comparison of simple potential functions for simulating liquid water

WL Jorgensen, J Chandrasekhar, JD Madura… - The Journal of …, 1983 - pubs.aip.org
Classical Monte Carlo simulations have been carried out for liquid water in the NPT
ensemble at 25° C and 1 atm using six of the simpler intermolecular potential functions for
the water dimer: Bernal–Fowler (BF), SPC, ST2, TIPS2, TIP3P, and TIP4P. Comparisons are
made with experimental thermodynamic and structural data including the recent neutron
diffraction results of Thiessen and Narten. The computed densities and potential energies
are in reasonable accord with experiment except for the original BF model, which yields an …