mdtraj.load_lammpstrj

mdtraj.load_lammpstrj(filename, top=None, stride=None, atom_indices=None, frame=None, unit_set='real')[source]

Load a LAMMPS trajectory file.

Parameters:
  • filename (path-like) – Path of LAMMPS trajectory file.

  • top ({str, Trajectory, Topology}) – The lammpstrj format does not contain topology information. Pass in either the path to a pdb file, a trajectory, or a topology to supply this information.

  • stride (int, default=None) – Only read every stride-th frame

  • atom_indices (array_like, optional) – If not none, then read only a subset of the atoms coordinates from the file.

  • frame (int, optional) – Use this option to load only a single frame from a trajectory on disk. If frame is None, the default, the entire trajectory will be loaded. If supplied, stride will be ignored.

  • unit_set (str, optional) – The LAMMPS unit set that the simulation was performed in. See http://lammps.sandia.gov/doc/units.html for options. Currently supported unit sets: ‘real’.

Returns:

trajectory – The resulting trajectory, as an md.Trajectory object.

Return type:

md.Trajectory

See also

mdtraj.LAMMPSTrajectoryFile

Low level interface to lammpstrj files