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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...
| Autores principales: | , , , |
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| Formato: | Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2011
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| 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 |