Benchmark results for SPC/E Water

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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. It is available as web pages or as a single excel file (not yet available).

  1. Saturation Properties: Monte Carlo results for the saturated liquid and vapor at several temperatures.
  2. Equation of State: pressure as a function density at various temperatures.

The extended simple point charge (SPC/E) model is one of many classical water models and remains a popular choice for use in molecular simulation. Originally introduced by Berendsen et al. [1],  the model consists of point charges located at the nuclear positions of the hydrogen and oxygen atoms. In addition to the intermolecular electrostatic interactions, oxygen atoms interact through a Lennard-Jones potential. The hydrogen-oxygen bond distance is fixed at 1 Å and the hydrogen-oxygen-hydrogen bond angle is fixed at 109.5°.

References

[1] H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem., 91, 6269 (1987).