Lanean...
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...
Gorde:
| Egile Nagusiak: | , , , |
|---|---|
| Formatua: | Artigo |
| Hizkuntza: | Inglês |
| Argitaratua: |
American Chemical Society
2011
|
| Sarrera elektronikoa: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3074571/ https://ncbi.nlm.nih.gov/pubmed/21494425 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct100605v |
| Etiketak: |
Etiketa erantsi
Etiketarik gabe, Izan zaitez lehena erregistro honi etiketa jartzen!
|