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Reverse Monte Carlo modeling of liquid water, based on one neutron and oneX-ray diffraction data set, applying also the most popular interatomicpotential for water, SPC/E, has been performed. The strictly rigid geometry ofSPC/E water molecules had to be loosened somewhat, in order to be able toproduce a good fit to both sets of experimental data. In the final particleconfigurations, regularly shaped water molecules and straight hydrogen bondingangles were found to be consistent with diffraction results. It has beendemonstrated that explicit use of interatomic potentials in RMC has a role toplay in future structural modeling of water and aqueous solutions.

Reverse Monte Carlo modeling of liquid water with the explicit use of the SPC/E interatomic potential