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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...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2020
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| 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 |