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Abstract
The density–temperature diagram for SPC/E water at one bar pressure is studied with correct treatment of long-range potentials. The density maximum was obtained at temperature 240 K. The melting temperature for ice I h is estimated to be 225±5 K from the simulations of ice/water coexistence. A local order parameter for ice/water interface is discussed.
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Acknowledgements
This research was supported by the Texas Advanced Research Program under Grant No. 003652-0303-1999. The calculations were performed on Cray-T3E at Texas Advanced Computing Center under NPACI award. DL_POLY is a package of molecular simulation routines written by W. Smith and T.R. Forester, copyright The Council for the Central Laboratory of the Research Councils, Daresbury Laboratory at Daresbury, Nr. Warrington (1996).