Smoothed Biasing Forces Yield Unbiased Free Energies with the Extended-System Adaptive Biasing Force Method

[Image: see text] We report a theoretical description and numerical tests of the extended-system adaptive biasing force method (eABF), together with an unbiased estimator of the free energy surface from eABF dynamics. Whereas the original ABF approach uses its running estimate of the free energy gra...

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Detalles Bibliográficos
Autores principales: Lesage, Adrien, Lelièvre, Tony, Stoltz, Gabriel, Hénin, Jérôme
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2016
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5402294/
https://www.ncbi.nlm.nih.gov/pubmed/27959559
http://dx.doi.org/10.1021/acs.jpcb.6b10055

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5402294/
https://www.ncbi.nlm.nih.gov/pubmed/27959559
http://dx.doi.org/10.1021/acs.jpcb.6b10055

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