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Determination of free energy profiles by repository based adaptive umbrella sampling: Bridging nonequilibrium and quasiequilibrium simulations

We propose a new adaptive sampling approach to determine free energy profiles with molecular dynamics simulations, which is called as “repository based adaptive umbrella sampling” (RBAUS). Its main idea is that a sampling repository is continuously updated based on the latest simulation data, and th...

詳細記述

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書誌詳細
主要な著者: Zheng, Han, Zhang, Yingkai
フォーマット: Artigo
言語:Inglês
出版事項: American Institute of Physics 2008
主題:
オンライン・アクセス:https://ncbi.nlm.nih.gov/pmc/articles/PMC2671176/
https://ncbi.nlm.nih.gov/pubmed/18513009
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.2920476
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