Class MBAR


public class MBAR extends AlgorithmsCommand
Perform MBAR calculation or necessary energy evaluations. See PhEnergy for CpHMD energy evaluations.
Usage:
ffxc test.MBAR [options] <path>
  • Field Details

  • Constructor Details

    • MBAR

      public MBAR()
      MBAR Constructor.
    • MBAR

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

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

    • run

      public MBAR run()
      Execute this Command.
      Overrides:
      run in class FFXCommand
      Returns:
      The current FFXCommand.
    • getPotentials

      public List<Potential> getPotentials()
      Returns a List of all Potential objects associated with this script.
      Overrides:
      getPotentials in class AlgorithmsCommand
      Returns:
      All Potentials. Sometimes empty, never null.