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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...
| Autores principales: | , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2017
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| Materias: | |
| 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 |