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.