Class RaoBlackwellEstimator

java.lang.Object
ffx.utilities.FFXCommand
ffx.algorithms.cli.AlgorithmsCommand
ffx.algorithms.commands.test.RaoBlackwellEstimator

public class RaoBlackwellEstimator extends AlgorithmsCommand
Use the Rao-Blackwell Estimator to estimate a free energy difference of protonation for a CpHMD system.
Usage: Umod calculation for model compounds
ffxc test.RaoBlackwellEstimator [options] <filename> [file2...];
  • Constructor Details

    • RaoBlackwellEstimator

      public RaoBlackwellEstimator()
      RaoBlackwellEstimator Constructor.
    • RaoBlackwellEstimator

      public RaoBlackwellEstimator(FFXBinding binding)
      RaoBlackwellEstimator Constructor.
      Parameters:
      binding - The Binding to use.
    • RaoBlackwellEstimator

      public RaoBlackwellEstimator(String[] args)
      RaoBlackwellEstimator constructor that sets the command line arguments.
      Parameters:
      args - Command line arguments.
  • Method Details