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Multivariable extrapolation of grand canonical free energy landscapes

We derive an approach for extrapolating the free energy landscape of multicomponent systems in the grand canonical ensemble, obtained from flat-histogram Monte Carlo simulations, from one set of temperature and chemical potentials to another. This is accomplished by expanding the landscape in a Tayl...

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書目詳細資料
發表在:J Chem Phys
Main Authors: Mahynski, Nathan A., Errington, Jeffrey R., Shen, Vincent K.
格式: Artigo
語言:Inglês
出版: 2017
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在線閱讀:https://ncbi.nlm.nih.gov/pmc/articles/PMC5836324/
https://ncbi.nlm.nih.gov/pubmed/29272947
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.5006906
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