Cargando…
Construction of a Gaussian Process Regression Model of Formamide for Use in Molecular Simulations
[Image: see text] FFLUX, a novel force field based on quantum chemical topology, can perform molecular dynamics simulations with flexible multipole moments that change with geometry. This is enabled by Gaussian process regression machine learning models, which accurately predict atomic energies and...
| Autores principales: | , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
|
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9969515/ https://www.ncbi.nlm.nih.gov/pubmed/36756842 http://dx.doi.org/10.1021/acs.jpca.2c06566 |