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Automated Optimization of Water–Water Interaction Parameters for a Coarse-Grained Model

[Image: see text] We have developed an automated parameter optimization software framework (ParOpt) that implements the Nelder–Mead simplex algorithm and applied it to a coarse-grained polarizable water model. The model employs a tabulated, modified Morse potential with decoupled short- and long-ran...

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Detalles Bibliográficos
Autores principales:	Fogarty, Joseph C., Chiu, See-Wing, Kirby, Peter, Jakobsson, Eric, Pandit, Sagar A.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2014
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3983376/ https://www.ncbi.nlm.nih.gov/pubmed/24460506 http://dx.doi.org/10.1021/jp409545x

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