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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...
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| Autors principals: | , , , |
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| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
American Chemical Society
2011
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| Accés en línia: | 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 |
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