A generalized deep learning approach for local structure identification in molecular simulations

Identifying local structure in molecular simulations is of utmost importance. The most common existing approach to identify local structure is to calculate some geometrical quantity referred to as an order parameter. In simple cases order parameters are physically intuitive and trivial to develop (e...

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Detalles Bibliográficos
Autores principales: DeFever, Ryan S., Targonski, Colin, Hall, Steven W., Smith, Melissa C., Sarupria, Sapna
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Royal Society of Chemistry 2019
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6839808/
https://www.ncbi.nlm.nih.gov/pubmed/31768235
http://dx.doi.org/10.1039/c9sc02097g

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6839808/
https://www.ncbi.nlm.nih.gov/pubmed/31768235
http://dx.doi.org/10.1039/c9sc02097g

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