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Deriving Force-Field Parameters from First Principles Using a Polarizable and Higher Order Dispersion Model

[Image: see text] In this work we propose a strategy based on quantum mechanical (QM) calculations to parametrize a polarizable force field for use in molecular dynamics (MD) simulations. We investigate the use of multiple atoms-in-molecules (AIM) strategies to partition QM determined molecular elec...

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Detalles Bibliográficos
Autores principales: Visscher, Koen M., Geerke, Daan P.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2019
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6581419/
https://www.ncbi.nlm.nih.gov/pubmed/30763086
http://dx.doi.org/10.1021/acs.jctc.8b01105