RDF

This is part of the gridtools module

Calculate the radial distribution function

Examples

Glossary of keywords and components

The atoms involved can be specified using

GROUP

. For more information on how to specify lists of atoms see Groups and Virtual Atoms

Or alternatively by using

GROUPA
GROUPB

Compulsory keywords

GRID_BIN	the number of bins to use when computing the RDF
KERNEL	( default=GAUSSIAN ) the type of kernel to use for computing the histograms for the RDF
CUTOFF	( default=6.25 ) the cutoff at which to stop evaluating the kernel functions is set equal to sqrt(2*x)*bandwidth in each direction where x is this number
MAXR	the maximum distance to use for the rdf
BANDWIDTH	the bandwidths for kernel density esimtation
CLEAR	( default=1 ) the frequency with which to clear the estimate of the rdf. Set equal to 0 if you want to compute an rdf over the whole trajectory
STRIDE	( default=1 ) the frequency with which to compute the rdf and accumulate averages

Options

DENSITY

the reference density to use when normalizing the RDF