History File Conversion / Manipulation
  • addheader
    Add a header to a history file
  • dlp2config
    Convert a history file into individual CONFIG files
  • dlp2dlp
    Convert between formatted and unformatted HISTORY files
  • dlp2xyzf
    Convert a history file into a sequential XYZ file (including forces)
  • dlp2xyzs
    Convert a history file into individual XYZ files
  • dlpfilter
    Prune frames from a HIStory file
  • dlpreorder
    Reorder / remove species in / from a history file
  • dlpsize
    Count the frames in a DL_POLY HISTORY file
  • xyz2his
    Convert a sequence of xyz trajectory frames to an unformatted DL_POLY HISTORY file
  • Radial Distribution Functions
  • ardf
    Calculate angle-dependent radial distribution functions
  • rdf
    Calculate centre-of-mass radial distribution functions
  • rdfaa
    Calculate atomic partial radial distribution functions involving a single species
  • rdfdep
    Calculate site-site radial distribution functions dependent on other contacts
  • rdfss
    Calculate partial radial distribution functions from atoms of one species to the centre-of-mass of another
  • Other Distribution Functions
  • cdf
    Calculate cylindrical distribution functions
  • codf
    Calculate orientation-dependent cylindrical distribution functions
  • zdens
    Calculate z-dependent distribution functions
  • Intramolecular (Bound) Geometry
  • geom
    Calculate average geometric parameters
  • intertorsion
    Calculate torsion histogram for a single torsion defined over two species
  • intratorsion
    Calculate torsion histogram for a single torsion angle defined in one species
  • intratorsion2
    Calculate torsion angle map between two torsions defined in one species
  • Spatial Probability Densities
  • pdens
    Calculate three-dimensional (spatial) probability densities
  • pdensgauss
    Apply Gaussian smooth to probability density
  • Correlation Functions
    Coordination / Contact Numbers
  • bident2
    Calculate contact types between sites on different molecules
  • bident3
    Calculate contact types between sites on different molecules, with distance and angle maps
  • cluster
    Calculate cluster sizes of molecules
  • clusterab
    Calculate continuous cluster sizes or paths of molecules
  • Miscellaneous
  • gengg
    Generate van der Waals cross terms using geometric mixing rules
  • genlj
    Generate van der Waals cross terms using Lorentz-Berthelot mixing rules
  • getcell
    Retrieve and display cell information from history file