Using the TABLE File in DL_POLY

A set of DL_POLY files are provided allowing a simple NPT molecular dynamics equilibration simulation to be run using a TABLE file created with atsim.potentials. Copy the files linked from the following table into the same directory as the TABLE file:

File Description
CONFIG 4×4×4 UO2:sub:2 super-cell containing 768 atoms.
CONTROL Defines 300K equilibration run under NPT ensemble lasting 10ps.
FIELD File defining potentials and charges.
  • The FIELD file contains the directives relevant to the TABLE file:

    UO2.cif. Supercell: 4 x 4 x 4
    units eV
    molecules 1
    UO2.cif. Supercell: 4 x 4 x 4
    nummols 1
    atoms 768
                 O     15.999400     -1.200000     512    0
                 U    238.028910      2.400000     256    0
    finish
    vdw 3
    O O tab
    U U tab
    O U tab
    CLOSE
    
  • The following lines define the atom multiplicity and charges (O=-1.2e and U=2.4e):

    nummols 1
    atoms 768
                 O     15.999400     -1.200000     512    0
                 U    238.028910      2.400000     256    0
    finish
    
  • The vdw section states that the O-O, U-U and O-U interactions should be read from the TABLE file:

    vdw 3
    O O tab
    U U tab
    O U tab
    CLOSE
    
  • Once all the files are in the same directory, the simulation can be started by invoking DL_POLY:

    DLPOLY.Z