A carregar...
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...
Na minha lista:
| Publicado no: | J Chem Phys |
|---|---|
| Main Authors: | , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
AIP Publishing LLC
2015
|
| Assuntos: | |
| Acesso em linha: | 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 |
| Tags: |
Adicionar Tag
Sem tags, seja o primeiro a adicionar uma tag!
|