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Open AccessArticle

A QM/MM Derived Polarizable Water Model for Molecular Simulation

1
AIMMS Division of Molecular Toxicology, Department of Chemistry and Pharmaceutical Sciences, Faculty of Science, De Boelelaan 1108, 1081 HV Amsterdam, The Netherlands
2
IBM Almaden Research Center, 650 Harry Road, San Jose, CA 95120, USA
*
Author to whom correspondence should be addressed.
Molecules 2018, 23(12), 3131; https://doi.org/10.3390/molecules23123131
Received: 30 October 2018 / Revised: 19 November 2018 / Accepted: 21 November 2018 / Published: 29 November 2018
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. View Full-Text
Keywords: molecular dynamics simulations; polarizable force field; QM/MM calculations; higher-order dispersion; charge-on-spring model; water molecular dynamics simulations; polarizable force field; QM/MM calculations; higher-order dispersion; charge-on-spring model; water
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Visscher, K.M.; Swope, W.C.; Geerke, D.P. A QM/MM Derived Polarizable Water Model for Molecular Simulation. Molecules 2018, 23, 3131.

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