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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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Detaylı Bibliyografya
Yayımlandı:J Chem Phys
Asıl Yazarlar: Lincoff, James, Sasmal, Sukanya, Head-Gordon, Teresa
Materyal Türü: Artigo
Dil:Inglês
Baskı/Yayın Bilgisi: AIP Publishing LLC 2016
Konular:
Online Erişim: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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