On the Use of Accelerated Molecular Dynamics to Enhance Configurational Sampling in Ab Initio Simulations

We have implemented the accelerated molecular dynamics approach (Hamelberg, D.; Mongan, J.; McCammon, J. A. J. Chem. Phys. 2004, 120 (24), 11919) in the framework of ab initio MD (AIMD). Using three simple examples, we demonstrate that accelerated AIMD (A-AIMD) can be used to accelerate solvent rela...

Descripción completa

Detalles Bibliográficos
Autores principales: Bucher, Denis, Pierce, Levi C. T., McCammon, J. Andrew, Markwick, Phineus R. L.
Formato: Texto
Lenguaje:English
Publicado: American Chemical Society 2011
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3074571/
https://www.ncbi.nlm.nih.gov/pubmed/21494425
http://dx.doi.org/10.1021/ct100605v

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3074571/
https://www.ncbi.nlm.nih.gov/pubmed/21494425
http://dx.doi.org/10.1021/ct100605v

Ejemplares similares