7.4. DL_Poly format reader MDAnalysis.coordinates.DLPoly

Read DL Poly format coordinate files

class MDAnalysis.coordinates.DLPoly.ConfigReader(filename, convert_units=True, n_atoms=None, **kwargs)

DLPoly Config file Reader

New in version 0.11.0.

Changed in version 2.0.0: coordinates, velocities, and forces are no longer stored in ‘F’ memory layout, instead now using the numpy default of ‘C’.

Changed in version 2.10.0: Forces are now converted to 10 J/(mol.Å) as per DL_Poly

units = {'force': 'Da*Angstrom/ps', 'length': 'Angstrom', 'time': 'ps', 'velocity': 'Da*Angstrom/ps'}

dict with units of of time and length (and velocity, force, … for formats that support it)

class MDAnalysis.coordinates.DLPoly.HistoryReader(filename, **kwargs)

Reads DLPoly format HISTORY files

New in version 0.11.0.

Changed in version 2.10.0: Forces are now converted to 10 J/(mol.Å) as per DL_Poly

close()

Close the trajectory file.

units = {'force': 'Da*Angstrom/ps', 'length': 'Angstrom', 'time': 'ps', 'velocity': 'Da*Angstrom/ps'}

dict with units of of time and length (and velocity, force, … for formats that support it)