MD-Tracks documentation¶
Introduction¶
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.
If you use MD-tracks for your research or for the preparation of publications, please cite the following paper: Verstraelen, T.; Van Houteghem, M.; Van Speybroeck, V.; Waroquier, M. J. Chem. Inf. Model. 2008, 48, 2414-2424. (http://dx.doi.org/10.1021/ci800233y).
