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. |