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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...
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| Publicado no: | J Chem Theory Comput |
|---|---|
| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American
Chemical Society
2020
|
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7704029/ https://ncbi.nlm.nih.gov/pubmed/32212720 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c00100 |
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