Towards exact molecular dynamics simulations with machine-learned force fields

Molecular dynamics (MD) simulations employing classical force fields constitute the cornerstone of contemporary atomistic modeling in chemistry, biology, and materials science. However, the predictive power of these simulations is only as good as the underlying interatomic potential. Classical poten...

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Detalles Bibliográficos
Autores principales: Chmiela, Stefan, Sauceda, Huziel E., Müller, Klaus-Robert, Tkatchenko, Alexandre
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2018
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6155327/
https://www.ncbi.nlm.nih.gov/pubmed/30250077
http://dx.doi.org/10.1038/s41467-018-06169-2

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6155327/
https://www.ncbi.nlm.nih.gov/pubmed/30250077
http://dx.doi.org/10.1038/s41467-018-06169-2

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