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 quantities to a file. |