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).
rdfss <HISTORYfile> <OUTPUTfile> <sp1> <sp2>
<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
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 frames at the start of the trajectory.
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)