Functions

When performing biased dynamics or analysing a trajectory you may wish to analyse/bias the value of some function of a set of collective variables rather than the values of the collective variables directly. You can do this with PLUMED by using any one of the following list of functions:

COMBINE | Calculate a polynomial combination of a set of other variables. |

ENSEMBLE | Calculates the replica averaging of a collective variable over multiple replicas. |

FUNCPATHMSD | This function calculates path collective variables. |

FUNCSUMHILLS | This function is intended to be called by the command line tool sum_hillsand it is meant to integrate a HILLS file or an HILLS file interpreted as a histogram i a variety of ways. Therefore it is not expected that you use this during your dynamics (it will crash!) |

MATHEVAL | Calculate a combination of variables using a matheval expression. |

PIECEWISE | Compute a piecewise straight line through its arguments that passes througha set of ordered control points. |

SORT | This function can be used to sort colvars according to their magnitudes. |