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A QM/MM Derived Polarizable Water Model for Molecular Simulation

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/...

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Detalles Bibliográficos
Autores principales:	Visscher, Koen M., Swope, William C., Geerke, Daan P.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2018
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6321318/ https://www.ncbi.nlm.nih.gov/pubmed/30501058 http://dx.doi.org/10.3390/molecules23123131

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