Multiple Free Energy Calculations from Single State Point Continuous Fractional Component Monte Carlo Simulation Using Umbrella Sampling

[Image: see text] We introduce an alternative method to perform free energy calculations for mixtures at multiple temperatures and pressures from a single simulation, by combining umbrella sampling and the continuous fractional component Monte Carlo method. One can perform a simulation of a mixture...

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Detalles Bibliográficos
Autores principales: Rahbari, Ahmadreza, Hens, Remco, Moultos, Othonas A., Dubbeldam, David, Vlugt, Thijs J. H.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7066647/
https://www.ncbi.nlm.nih.gov/pubmed/31999461
http://dx.doi.org/10.1021/acs.jctc.9b01097

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7066647/
https://www.ncbi.nlm.nih.gov/pubmed/31999461
http://dx.doi.org/10.1021/acs.jctc.9b01097

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