Truncated Conjugate Gradient: An Optimal Strategy for the Analytical Evaluation of the Many-Body Polarization Energy and Forces in Molecular Simulations

[Image: see text] We introduce a new class of methods, denoted as Truncated Conjugate Gradient(TCG), to solve the many-body polarization energy and its associated forces in molecular simulations (i.e. molecular dynamics (MD) and Monte Carlo). The method consists in a fixed number of Conjugate Gradie...

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Detalles Bibliográficos
Autores principales: Aviat, Félix, Levitt, Antoine, Stamm, Benjamin, Maday, Yvon, Ren, Pengyu, Ponder, Jay W., Lagardère, Louis, Piquemal, Jean-Philip
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2016
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5228058/
https://www.ncbi.nlm.nih.gov/pubmed/28068773
http://dx.doi.org/10.1021/acs.jctc.6b00981

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5228058/
https://www.ncbi.nlm.nih.gov/pubmed/28068773
http://dx.doi.org/10.1021/acs.jctc.6b00981

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