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Benchmark Results for SPC/E Water

The purpose of these pages is to provide some explicit results from Monte Carlo simulations for SPC/E Water. It is intended to provide guides for testing codes. Reproducing these results is a test of the correctness of codes, either written by the user or obtained elsewhere. The explicit conditions for each of the sets of results are supplied so that meaningful comparisons of your results with the ones listed here are possible.

The information presented here has been organized into several different pages.

  1. Saturation Properties (LRC): Liquid-vapor coexistence properties obtained by grand-canonical Wang-Landau transition-matrix Monte Carlo and histogram re-weighting. LJ potentials were cut at 10Å and analytic long-range corrections were applied. Mean values and standard deviations of the saturation pressure, coexisting liquid and vapor densities, and liquid and vapor phase energies are reported.
  2. LAMMPS-MD: NVT Molecular dynamics results at liquid-like densities along isotherms temperatures 300, 400, and 500 K. Mean values and standard error of temperature, energy, and pressure are reported.
  3. Equation of State: pressure as a function density at various temperatures.

The SPC/E model of Water was developed by Berendsen and coworkers [1]. It models Water as a rigid molecule containing three atomic centers, one Oxygen atom and two Hydrogen atoms. The Oxygen-Hydrogen bond length is fixed at 1Å and the Hydrogen-Oxygen-Hydrogen bond angle is fixed at 109.47°. The Oxygen atom has a Lennard-Jones site and a point charge while the two Hydrogen atoms have only point charges.

References

  1. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem., 91, 6269-6271 (1987).
Created September 3, 2014, Updated November 19, 2019