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interface
The BootstrappableEstimator interface describes a StatisticalEstimator which can use bootstrap
sampling as an additional method of calculating free energy and uncertainty.
class
The Bennett Acceptance Ratio class implements the Bennett Acceptance Ratio (BAR) statistical
estimator, based on the Tinker implementation.
class
The MultistateBennettAcceptanceRatio class defines a statistical estimator based on a generalization
to the Bennett Acceptance Ratio (BAR) method for multiple lambda windows.
class
The SequentialEstimator abstract class defines a statistical estimator based on perturbative
potential energy differences between adjacent windows (e.g.
class
The Zwanzig class implements exponential averaging/free energy perturbation using the Zwanzig
relationship, in either the forwards or backwards direction (not both).