Single-site multipole models for water have recently generated considerable interest because of their accuracy and efficiency. Our newly optimized SSMP (single-site multipole) model, which takes advantage of the CHARMM implementation of multipoles, is computationally fast and accurate. SSMP has as good as or greater accuracy than four- and five-site models because the electrostatic potential is modeled well, while retaining the computational speed of three-site models because of the fast MPOLE module in CHARMM. The temperature and pressure dependence of structural, thermodynamic, dynamic, and dielectric properties of pure liquid SSMP are in excellent agreement with experiment. Here, its properties as a solvent are described. This provides a more severe test for the structure of the liquid. In particular, the properties of SSMP around ions such as NaCl and KCl as well as co-solutes such as TMAO, urea, and ethanol are compared to experiment.

Solvation by single-site multipole water

255th National Meeting (2018)

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