Shortcut: PAIRENTROPIES
| Module | gridtools |
|---|---|
| Description | Usage |
| Calculate the KL entropy from the RDF around each of the atoms |   |
| output value | type |
| the a vector containing the KL-entropy that is computed from the radial distribution function around each of the atoms in the input | vector |
Input
The atoms that serve as the input for this action are specified using one or more of the keywords in the following table.
| Keyword | Type | Description |
|---|---|---|
| ATOMS | atoms | the atoms that you would like to compute the entropies for |
Further details and examples
Text from manual goes here
Syntax
The following table describes the keywords and options that can be used with this action
| Keyword | Type | Default | Description |
|---|---|---|---|
| ATOMS | input | none | the atoms that you would like to compute the entropies for |
| GRID_BIN | compulsory | none | the number of bins to use when computing the RDF |
| KERNEL | compulsory | GAUSSIAN | the type of kernel to use for computing the histograms for the RDF |
| CUTOFF | compulsory | 6.25 | the cutoff at which to stop evaluating the kernel functions is set equal to sqrt(2x)bandwidth in each direction where x is this number |
| MAXR | compulsory | none | the maximum distance to use for the rdf |
| BANDWIDTH | compulsory | none | the bandwidths for kernel density esimtation |
| CLEAR | compulsory | 1 | the frequency with which to clear the estimate of the rdf |
| STRIDE | compulsory | 1 | the frequency with which to compute the rdf and accumulate averages |
| DENSITY | optional | not used | the reference density to use when normalizing the RDF |