CONFIG (DL_Poly Config)

Coordinate reader


Topology parser


HISTORY (DL_Poly Config)

Coordinate reader


Topology parser


MDAnalysis can read information both from DL Poly config and DL Poly history files. Although DL Poly input file units can be flexible, output files appear to have the following units:

  • Time: ps

  • Length: Angstrom

  • Mass: amu (Dalton)

  • Velocity: Angstrom/ps

  • Force: Angstrom Dalton / ps 2

MDAnalysis currently does not convert these into the native kJ/(mol A) force units when reading files in. See Issue 2393 for discussion on units.