ArticleJournal of chemical theory and computation2025
A Simple, Polarizable, Rigid, 3-Point Water Model Using the Direct Polarization Approximation.
Article in Journal of chemical theory and computation, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
We present dPol, a 3-point, rigid, polarizable water model that uses the direct approximation of polarization. We show that, with a moderate computational cost (∼3× slower than TIP3P), dPol achieves additional accuracy over widely used nonpolarizable 3-point rigid water models. Unlike most polarizable force fields, dPol allows the use of a 2 fs time-step with a conventional molecular dynamics integrator. The partial charges and polarizabilities used in dPol are derived from quantum chemistry calculations, while the Lennard-Jones parameters and geometry are adjusted to reproduce liquid properties under ambient conditions. The final dPol water model reproduces key room-temperature physical properties used in training, with a heat of vaporization of 10.43 kcal/mol, a dielectric constant of 80.7, a high-frequency dielectric constant of 1.60, a molecular polarizability of 1.41 Å
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