Data driven inference for the repulsive exponent of the Lennard-Jones potential in molecular dynamics simulations

The Lennard-Jones (LJ) potential is a cornerstone of Molecular Dynamics (MD) simulations and among the most widely used computational kernels in science. The LJ potential models atomistic attraction and repulsion with century old prescribed parameters (q = 6, p = 12, respectively), originally relate...

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Detalles Bibliográficos
Autores principales: Kulakova, Lina, Arampatzis, Georgios, Angelikopoulos, Panagiotis, Hadjidoukas, Panagiotis, Papadimitriou, Costas, Koumoutsakos, Petros
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2017
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5707428/
https://www.ncbi.nlm.nih.gov/pubmed/29185461
http://dx.doi.org/10.1038/s41598-017-16314-4

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5707428/
https://www.ncbi.nlm.nih.gov/pubmed/29185461
http://dx.doi.org/10.1038/s41598-017-16314-4

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