Hamiltonian-Reservoir Replica Exchange and Machine Learning Potentials for Computational Organic Chemistry

[Image: see text] This work combines a machine learning potential energy function with a modular enhanced sampling scheme to obtain statistically converged thermodynamical properties of flexible medium-size organic molecules at high ab initio level. We offer a modular environment in the python packa...

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Detalles Bibliográficos
Autores principales: Fabregat, Raimon, Fabrizio, Alberto, Meyer, Benjamin, Hollas, Daniel, Corminboeuf, Clémence
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7704029/
https://www.ncbi.nlm.nih.gov/pubmed/32212720
http://dx.doi.org/10.1021/acs.jctc.0c00100

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7704029/
https://www.ncbi.nlm.nih.gov/pubmed/32212720
http://dx.doi.org/10.1021/acs.jctc.0c00100

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