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Refinement of the OPLSAA Force-Field for Liquid Alcohols

[Image: see text] We employ the popular all-atom optimized potential for liquid simulations, OPLSAA, force-field to model 17 different alcohols in the liquid state. Using the standard simulation protocol for few hundred nanosecond time periods, we find that 1-octanol, 1-nonanol, and 1-decanol underg...

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Detalles Bibliográficos
Autor principal:	Zangi, Ronen
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2018
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6643393/ https://www.ncbi.nlm.nih.gov/pubmed/31458394 http://dx.doi.org/10.1021/acsomega.8b03132

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