Nonadiabatic Molecular Dynamics on Graphics Processing Units: Performance and Application to Rotary Molecular Motors

[Image: see text] Nonadiabatic molecular dynamics (NAMD) simulations of molecular systems require the efficient evaluation of excited-state properties, such as energies, gradients, and nonadiabatic coupling vectors. Here, we investigate the use of graphics processing units (GPUs) in addition to cent...

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Detalles Bibliográficos
Autores principales: Peters, Laurens D. M., Kussmann, Jörg, Ochsenfeld, Christian
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2019
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6909237/
https://www.ncbi.nlm.nih.gov/pubmed/31763834
http://dx.doi.org/10.1021/acs.jctc.9b00859

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6909237/
https://www.ncbi.nlm.nih.gov/pubmed/31763834
http://dx.doi.org/10.1021/acs.jctc.9b00859

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