Analysis

PLUMED can be used to analyse trajectories either on the fly during an MD run or via postprocessing a trajectory using driver. The following is a list of the various methods for analysing trajectories contained in PLUMED.

CLASSICAL_MDS Create a low-dimensional projection of a trajectory using the classical multidimensional scaling algorithm.
COMMITTOR Does a committor analysis.
DUMPATOMS Dump selected atoms on a file.
DUMPDERIVATIVES Dump the derivatives with respect to the input parameters for one or more objects (generally CVs, functions or biases).
DUMPFORCES Dump the force acting on one of a values in a file.
DUMPMASSCHARGE Dump masses and charges on a selected file.
DUMPMULTICOLVAR Dump atom positions and multicolvar on a file.
DUMPPROJECTIONS Dump the derivatives with respect to the input parameters for one or more objects (generally CVs, functions or biases).
HISTOGRAM Calculate the probability density as a function of a few CVs either using kernel density estimation, or a discretehistogram estimation.
MULTICOLVARDENS Dump atom positions and multicolvar on a file.
PRINT Print quantities to a file.