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...

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Detalles Bibliográficos
Autores principales: Madin, Owen C., Shirts, Michael R.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: RSC 2023
Materias:
Chemistry
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

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10259372/
https://www.ncbi.nlm.nih.gov/pubmed/37312680
http://dx.doi.org/10.1039/d2dd00138a

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