A reoptimization of the five-site water potential (TIP5P) for use with Ewald sums
10.1063/1.1652434
Crossref journal-article
AIP Publishing
The Journal of Chemical Physics (317)
Abstract

The five-site transferable interaction potential (TIP5P) for water [M. W. Mahoney and W. L. Jorgensen, J. Chem. Phys. 112, 8910 (2000)] is most accurate at reproducing experimental data when used with a simple spherical cutoff for the long-ranged electrostatic interactions. When used with other methods for treating long-ranged interactions, the model is considerably less accurate. With small modifications, a new TIP5P-like potential can be made which is very accurate for liquid water when used with Ewald sums, a more physical and increasingly more commonly used method for treating long-ranged electrostatic interactions. The new model demonstrates a density maximum near 4 °C, like the TIP5P model, and otherwise is similar to the TIP5P model for thermodynamic, dielectric, and dynamical properties of liquid water over a range of temperatures and densities. An analysis of this and other commonly used water models reveals how the quadrupole moment of a model can influence the dielectric response of liquid water.

Bibliography

Rick, S. W. (2004). A reoptimization of the five-site water potential (TIP5P) for use with Ewald sums. The Journal of Chemical Physics, 120(13), 6085–6093.

Authors 1
  1. Steven W. Rick (first)
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Dates
Type When
Created 21 years, 5 months ago (March 15, 2004, 6:12 p.m.)
Deposited 1 year, 6 months ago (Feb. 6, 2024, 10:24 p.m.)
Indexed 3 weeks, 3 days ago (Aug. 6, 2025, 8:56 a.m.)
Issued 21 years, 4 months ago (April 1, 2004)
Published 21 years, 4 months ago (April 1, 2004)
Published Print 21 years, 4 months ago (April 1, 2004)
Funders 0

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@article{Rick_2004, title={A reoptimization of the five-site water potential (TIP5P) for use with Ewald sums}, volume={120}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1652434}, DOI={10.1063/1.1652434}, number={13}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Rick, Steven W.}, year={2004}, month=apr, pages={6085–6093} }