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Extracting the diffusion tensor from molecular dynamics simulation with Milestoning
We propose an algorithm to extract the diffusion tensor from Molecular Dynamics simulations with Milestoning. A Kramers-Moyal expansion of a discrete master equation, which is the Markovian limit of the Milestoning theory, determines the diffusion tensor. To test the algorithm, we analyze overdamped...
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| Pubblicato in: | J Chem Phys |
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| Autori principali: | , |
| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
AIP Publishing LLC
2015
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| Soggetti: | |
| Accesso online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4288545/ https://ncbi.nlm.nih.gov/pubmed/25573551 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4904882 |
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