MD-Tracks is a trajectory analysis toolkit for molecular dynamics and Monte Carlo simulations. It is designed to interact with several simulation codes that generate trajectory data: CP2K, CPMD, DLPOLY, GROMACS, LAMMPS. The trajectory output files are first converted into a in a uniform binary format, which can then be processed with a bundle of analysis scripts, e.g. for the analysis of vibrational spectra, diffusion constants, radial distribution functions, and so on.
Git repository | https://github.com/molmod/md-tracks
How to cite | T. Verstraelen, M. Van Houteghem, V. Van Speybroeck, M. Waroquier. J. Chem. Inf. Model., 48, pp. 2414-2424 (2008). http://dx.doi.org/10.1021/ci800233y