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Comparing generalized ensemble methods for sampling of systems with many degrees of freedom

We compare two standard replica exchange methods using temperature and dielectric constant as the scaling variables for independent replicas against two new corresponding enhanced sampling methods based on non-equilibrium statistical cooling (temperature) or descreening (dielectric). We test the fou...

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Detalhes bibliográficos
Publicado no:J Chem Phys
Main Authors: Lincoff, James, Sasmal, Sukanya, Head-Gordon, Teresa
Formato: Artigo
Idioma:Inglês
Publicado em: AIP Publishing LLC 2016
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5097048/
https://ncbi.nlm.nih.gov/pubmed/27825215
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4965439
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