Geometry Optimization with Machine Trained Topological Atoms

The geometry optimization of a water molecule with a novel type of energy function called FFLUX is presented, which bypasses the traditional bonded potentials. Instead, topologically-partitioned atomic energies are trained by the machine learning method kriging to predict their IQA atomic energies f...

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Detalles Bibliográficos
Autores principales: Zielinski, François, Maxwell, Peter I., Fletcher, Timothy L., Davie, Stuart J., Di Pasquale, Nicodemo, Cardamone, Salvatore, Mills, Matthew J. L., Popelier, Paul L. A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2017
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5634454/
https://www.ncbi.nlm.nih.gov/pubmed/28993674
http://dx.doi.org/10.1038/s41598-017-12600-3

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5634454/
https://www.ncbi.nlm.nih.gov/pubmed/28993674
http://dx.doi.org/10.1038/s41598-017-12600-3

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