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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.

HISTOGRAM Calculate the probability density as a function of a few CVs using kernel density estimation
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.
DUMPPROJECTIONS Dump the derivatives with respect to the input parameters for one or more objects (generally CVs, functions or biases).
PRINT Print quantities to a file.