Centroid Molecular Dynamics Can Be Greatly Accelerated through Neural Network Learned Centroid Forces Derived from Path Integral Molecular Dynamics

[Image: see text] For nearly the past 30 years, centroid molecular dynamics (CMD) has proven to be a viable classical-like phase space formulation for the calculation of quantum dynamical properties. However, calculation of the centroid effective force remains a significant computational cost and li...

Descripción completa

Detalles Bibliográficos
Autores principales: Loose, Timothy D., Sahrmann, Patrick G., Voth, Gregory A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9558744/
https://www.ncbi.nlm.nih.gov/pubmed/36103576
http://dx.doi.org/10.1021/acs.jctc.2c00706

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9558744/
https://www.ncbi.nlm.nih.gov/pubmed/36103576
http://dx.doi.org/10.1021/acs.jctc.2c00706

Ejemplares similares