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A transferable double exponential potential for condensed phase simulations of small molecules

The Lennard–Jones potential is the most widely-used function for the description of non-bonded interactions in transferable force fields for the condensed phase. This is not because it has an optimal functional form, but rather it is a legacy resulting from when computational expense was a major con...

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Detalles Bibliográficos
Autores principales:	Horton, Joshua T., Boothroyd, Simon, Behara, Pavan Kumar, Mobley, David L., Cole, Daniel J.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	RSC 2023
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10408570/ https://www.ncbi.nlm.nih.gov/pubmed/38013814 http://dx.doi.org/10.1039/d3dd00070b

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