Package ffx.algorithms.commands

Class MinimizeOpenMM

java.lang.Object
ffx.utilities.FFXCommand
ffx.algorithms.cli.AlgorithmsCommand
ffx.algorithms.commands.MinimizeOpenMM
public class MinimizeOpenMM extends AlgorithmsCommand
The Minimize script uses OpenMM accelerated L-BFGS algorithm to minimize the energy of a molecular system.
Usage:
ffxc MinimizeOpenMM [options] <filename>

  • Constructor Details

    • MinimizeOpenMM

      public MinimizeOpenMM()
      MinimizeOpenMM Constructor.

    • MinimizeOpenMM

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

    • MinimizeOpenMM

      public MinimizeOpenMM(String[] args)
      MinimizeOpenMM constructor that sets the command line arguments.
      Parameters:
      args - Command line arguments.

  • Method Details

    • run

      public MinimizeOpenMM 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.