atomsk --rdf <listfile> <Rmax> <dR> [options]
In this mode Atomsk computes the radial distribution function(s) (RDF) for the systems in <listfile>.
The analysis is performed for all skins [R;R+dR] with R ranging from 0 up to <Rmax>, and averaged over all atoms (i.e. space-averaged). The maximum radius <Rmax> and the width <dR> of the skin (or shell) must be provided (in Å). The maximum radius <Rmax> can be greater than the system size.
The <listfile> must contain a list of files to process, which should be consecutive snapshots of a molecular dynamics run. The final RDF is averaged over all these snapshots, i.e. it is both space- and time-averaged.
If the system contains several atom species then all the partial RDFs are computed. E.g. if atoms A and B exist, then Atomsk will compute the RDF for A atoms around A atoms, B around A, and B around B.
Output consists of the following files (where the <A> and <B> are replaced by the atomic symbols):
If this mode is used with one or several options they will be applied to the system before computing the RDF.
atomsk --rdf list.lst 16 0.2
This will compute the radial distribution function for all systems in list.lst, from 0 to 16 Å, using a shell width dR=0.2 Å.