Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 11, Issue 5, Pages 2268-2277Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.5b00117
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Funding
- National Science Foundation [CHE1058752]
- University of Wisconsin Foundation
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In this study, we present the third version of a water model that explicitly includes three-body interactions. The major difference between this version and the previous two is in the two-body water model we use as a reference potential; here we use the TIP4P/2005 model (previous versions used the TIP4P water model). We alter four parameters from our previous version of the model by fitting to the diffusion coefficient of the ambient liquid, the liquid and ice densities, and the melting point. We evaluate the performance of this version by calculating many other microscopic and thermodynamic static and dynamic properties as a function of temperature and near the critical point and comparing to experiment, the TIP4P/2005 model and the previous version of our three-body model.
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