mdtraj.load_xml¶

mdtraj.load_xml(filename, top=None)¶

Load a single conformation from an XML file, such as those produced by OpenMM

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

Parameters:	filename : string 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:	trajectory : md.Trajectory The resulting trajectory, as an md.Trajectory object.