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Using physical property surrogate models to perform accelerated multi-fidelity optimization of force field parameters
Accurate representations of van der Waals dispersion–repulsion interactions play an important role in high-quality molecular dynamics simulations. Training the force field parameters used in the Lennard Jones (LJ) potential typically used to represent these interactions is challenging, generally req...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
RSC
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10259372/ https://www.ncbi.nlm.nih.gov/pubmed/37312680 http://dx.doi.org/10.1039/d2dd00138a |