Force Field Parametrization of Metal Ions from Statistical Learning Techniques

[Image: see text] A novel statistical procedure has been developed to optimize the parameters of nonbonded force fields of metal ions in soft matter. The criterion for the optimization is the minimization of the deviations from ab initio forces and energies calculated for model systems. The method e...

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Detalles Bibliográficos
Autores principales: Fracchia, Francesco, Del Frate, Gianluca, Mancini, Giordano, Rocchia, Walter, Barone, Vincenzo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2017
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5763284/
https://www.ncbi.nlm.nih.gov/pubmed/29112432
http://dx.doi.org/10.1021/acs.jctc.7b00779

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5763284/
https://www.ncbi.nlm.nih.gov/pubmed/29112432
http://dx.doi.org/10.1021/acs.jctc.7b00779

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