Machine learning coarse grained models for water

An accurate and computationally efficient molecular level description of mesoscopic behavior of ice-water systems remains a major challenge. Here, we introduce a set of machine-learned coarse-grained (CG) models (ML-BOP, ML-BOP(dih), and ML-mW) that accurately describe the structure and thermodynami...

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Detalles Bibliográficos
Autores principales: Chan, Henry, Cherukara, Mathew J., Narayanan, Badri, Loeffler, Troy D., Benmore, Chris, Gray, Stephen K., Sankaranarayanan, Subramanian K. R. S.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2019
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6342926/
https://www.ncbi.nlm.nih.gov/pubmed/30670699
http://dx.doi.org/10.1038/s41467-018-08222-6

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6342926/
https://www.ncbi.nlm.nih.gov/pubmed/30670699
http://dx.doi.org/10.1038/s41467-018-08222-6

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