A QM/MM derived polarizable water model for molecular simulation

Koen M. Visscher, William C. Swope, Daan P. Geerke*

*Corresponding author for this work

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

In this work, we propose an improved QM/MM-based strategy to determine condensed-phase polarizabilities and we use this approach to optimize a new and simple polarizable four-site water model for classical molecular simulation. For the determination of the model value for the polarizability from QM/MM, we show that our proposed consensus-fitting strategy significantly reduces the uncertainty in calculated polarizabilities in cases where the size of the local external electric field is small. By fitting electrostatic, polarization and dispersion properties of our water model based on quantum and/or combined QM/MM calculations, only a single model parameter (describing exchange repulsion) is left for empirical calibration. The resulting model performs well in describing relevant pure-liquid thermodynamic and transport properties, which illustrates the merit of our approach to minimize the number of free variables in our model.

Original languageEnglish
Article number3131
JournalMolecules
Volume23
Issue number12
DOIs
Publication statusPublished - 29 Nov 2018

Keywords

  • Charge-on-spring model
  • Higher-order dispersion
  • Molecular dynamics simulations
  • Polarizable force field
  • QM/MM calculations
  • Water

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