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Introducing sampling entropy in repository based adaptive umbrella sampling

Determining free energy surfaces along chosen reaction coordinates is a common and important task in simulating complex systems. Due to the complexity of energy landscapes and the existence of high barriers, one widely pursued objective to develop efficient simulation methods is to achieve uniform s...

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Detalhes bibliográficos
Main Authors: Zheng, Han, Zhang, Yingkai
Formato: Artigo
Idioma:Inglês
Publicado em: American Institute of Physics 2009
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC2802197/
https://ncbi.nlm.nih.gov/pubmed/19968335
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.3267549
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