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:
The
FIELD
file contains the directives relevant to theTABLE
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 theTABLE
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