mdtraj.load_lammpstrj

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

Load a LAMMPS trajectory file.

Parameters
filenamestr

String filename 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.

strideint, default=None

Only read every stride-th frame

atom_indicesarray_like, optional

If not none, then read only a subset of the atoms coordinates from the file.

frameint, 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_setstr, 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
trajectorymd.Trajectory

The resulting trajectory, as an md.Trajectory object.

See also

mdtraj.LAMMPSTrajectoryFile

Low level interface to lammpstrj files