PAIRENTROPY

This is part of the gridtools module

Calculate the KL Entropy from 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