Paul B. McKay, Darren Fayne, et al.
Molecular Informatics
Paper
Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew
Abstract
A four-site water model, TIP4P-Ew, was developed for biomolecular simulations. It was observed that TIP4P-Ew potential had a potential density maximum at ∼ 1 °C. It was found that the model reproduced bulk-densities and the enthalpy of vaporization from -37.5 to 127 °C at 1 atm. The results show that structural properties of the water model are in good agreement with the x-ray scattering intensities between 0 and 77 °C.
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