rdfss calculates calculates atomic, partial radial distribution functions between all individual atoms of one species, to the centre-of-mass (or another specified point) of another).

Related programs:

  • To calculate centre-of-mass radial distribution functions between species, see rdf.
  • To calculate individual atomic partials for one species, see rdfaa.
  • To calculate site-site partials dependent on other sites, see rdfdep.

Basic Usage

rdfss <HISTORYfile> <OUTPUTfile> <sp1> <sp2>

Where:

  • <HISTORYfile> is the name of the DL_POLY HISTORY file
  • <OUTPUTfile> is the name of the DL_POLY OUTPUT file
  • <sp1> is the integer index of the species for which all atoms are considered
  • <sp2> is the integer index of the species for which the centre-of-mass is considered

Switches

-bin width

Specify the histogram bin width to use in the calculation (default = 0.1).

-compair i j

Instead of the centre-of-mass, use the average coordinates of atom indices i and j for the second species. The atom indices are local atom indices for the species in question (i.e. range from 1 to the number of atoms in the molecule).

-discard n

Discard n frames at the start of the trajectory.

Output

Given an input HISTORY file results.HISu, then output files are as follows: results.ssrdfCC_SP_IINN : partial RDF between atom II (name NN) of species 1 (SP) to species 2 (CC)