Bias

PLUMED allows you to run a number of enhanced sampling algorithms. The list of enhanced sampling algorithms contained in PLUMED is as follows:

ABMD | Adds a ratchet-and-pawl like restraint on one or more variables. |

BIASVALUE | Takes the value of one variable and use it as a bias |

EXTENDED_LAGRANGIAN | Add extended Lagrangian. |

EXTERNAL | Calculate a restraint that is defined on a grid that is read during start up |

LOWER_WALLS | Defines a wall for the value of one or more collective variables, which limits the region of the phase space accessible during the simulation. |

METAD | Used to performed MetaDynamics on one or more collective variables. |

METAINFERENCE | Calculate the Metainference Score for a set of back calculated experimental data. |

MOVINGRESTRAINT | Add a time-dependent, harmonic restraint on one or more variables. |

PBMETAD | Used to performed Parallel Bias MetaDynamics. |

RESTRAINT | Adds harmonic and/or linear restraints on one or more variables. |

UPPER_WALLS | Defines a wall for the value of one or more collective variables, which limits the region of the phase space accessible during the simulation. |

Methods, such as METAD or PBMETAD, that work by introducing a history dependent bias can be restarted using the RESTART keyword