mdtraj.load_xml

mdtraj.load_xml(filename, top=None)

Load a single conformation from an OpenMM XML file.

The OpenMM serialized state XML format contains additional information that is not read by this method, including forces, energies, and velocities. Here, we just read the positions and the box vectors.

Parameters
filenamestring

The path on disk to the XML file

top{str, Trajectory, Topology}

The XML format does not contain topology information. Pass in either the path to a pdb file, a trajectory, or a topology to supply this information.

Returns
trajectorymd.Trajectory

The resulting trajectory, as an md.Trajectory object.