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Force‐field parametrization based on radial and energy distribution functions

We propose a novel force‐field‐parametrization procedure that fits the parameters of potential functions in a manner that the pair distribution function (DF) of molecules derived from candidate parameters can reproduce the given target DF. Conventionally, approaches to minimize the difference betwee...

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Detalles Bibliográficos
Autores principales:	Chiba, Shuntaro, Okuno, Yasushi, Honma, Teruki, Ikeguchi, Mitsunori
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	John Wiley & Sons, Inc. 2019
Materias:	Full Papers
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6790663/ https://www.ncbi.nlm.nih.gov/pubmed/31343749 http://dx.doi.org/10.1002/jcc.26035

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