BAR-based optimum adaptive sampling regime for variance minimization in alchemical transformation: the nonequilibrium stratification

Following the previously proposed equilibrate-state sampling based adaptive sampling regime Optimum Bennett Acceptance Ratio (OBAR), we introduce its nonequilibrium extension, the Optimum Crooks' Equation (OCE) in the current work. The efficiency of the NonEquilibrium Work (NEW) stratification...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2018-01, Vol.2 (3), p.29-221
Hauptverfasser:	Wang, Xiaohui, Tu, Xingzhao, Zhang, John Z. H, Sun, Zhaoxi
Format:	Artikel
Sprache:	eng
Schlagworte:	Adaptive sampling Free energy Importance sampling Optimization Solvation Stratification Transformations Workflow
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