Trajectory Converters๏ƒ

Converters allow for the outputs of different MD simulation packages to be used in MDANSE by converting the various file formats to the MDT format. An MDT file is meant to contain all the information that is needed to analyse a trajectory, and so the converters will typically require the user to add the information that is missing from the input trajectory. Frequently the time step of the trajectory has to be specified manually, and in some cases (e.g. LAMMPS) the information about chemical elements is not guaranteed to be included in the input files.

Specific converters๏ƒ

  • ASE (for ASE .traj files)

  • CASTEP

  • CHARMM

  • CP2K

  • DCD

  • DFTB

  • DL_POLY

  • Forcite

  • Gromacs

  • LAMMPS

  • NAMD

  • VASP

  • XPLOR

General converters๏ƒ

MDANSE can also use external libraries to read trajectory and structure files. At the moment, there are three converters which can load different trajectory formats. If the specific converters listed above do not work for your input files, please try one of these:

  • MDAnalysis

  • MDTraj

  • ASE