Uses of Package
ffx.numerics.estimator
Package
Description
The Parsers package handles reading/writing files to/from the internal data structure.
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ClassDescriptionThe Bennett Acceptance Ratio class implements the Bennett Acceptance Ratio (BAR) statistical estimator, based on the Tinker implementation.The BootstrappableEstimator interface describes a StatisticalEstimator which can use bootstrap sampling as an additional method of calculating free energy and uncertainty.The MultistateBennettAcceptanceRatio class defines a statistical estimator based on a generalization to the Bennett Acceptance Ratio (BAR) method for multiple lambda windows.Enum of MBAR seed types.The SequentialEstimator abstract class defines a statistical estimator based on perturbative potential energy differences between adjacent windows (e.g.The StatisticalEstimator interface defines a free energy estimator in the most generic sense.The Zwanzig class implements exponential averaging/free energy perturbation using the Zwanzig relationship, in either the forwards or backwards direction (not both).Directionality of the Zwanzig estimation (forwards perturbation or backwards perturbation).
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ClassDescriptionThe MultistateBennettAcceptanceRatio class defines a statistical estimator based on a generalization to the Bennett Acceptance Ratio (BAR) method for multiple lambda windows.Enum of MBAR seed types.