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Calculating Ensemble Averages Using
Contents
Index
Serial generalized ensemble simulations
Subsections
Introduction
Fundamentals of serial generalized-ensemble methods
SGE simulations in temperature-space (simulated tempering) and its implementation in the ORAC program
SGE simulations in
-space
The algorithm for optimal weights
Tackling free energy estimates
Implementation of adaptive free energy estimates in the ORAC program: the BAR-SGE method
Free energy evaluation from independent estimates and associated variances
-space