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Data-driven analysis of the number of Lennard–Jones types needed in a force field
Force fields used in molecular simulations contain numerical parameters, such as Lennard–Jones (LJ) parameters, which are assigned to the atoms in a molecule based on a classification of their chemical environments. The number of classes, or types, should be no more than needed to maximize agreement...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2020
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8294475/ https://www.ncbi.nlm.nih.gov/pubmed/34295996 http://dx.doi.org/10.1038/s42004-020-00395-w |