| This is part of the gridtools module |
Calculate the KL entropy from the RDF around each of the atoms
- Examples
- Glossary of keywords and components
- The atoms involved can be specified using
ATOMS | the atoms that you would like to compute the entropies for. For more information on how to specify lists of atoms see Groups and Virtual Atoms |
- 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 |