CalculateRDF (Module)
Calculate a site-site radial distribution function
Overview
The CalculateRDF module calculates a radial distribution function between two sites A and B over a defined distance range.
Keywords
Targets
| Keyword | Arguments | Default | Description |
|---|---|---|---|
Configuration |
Configuration |
-- |
Required Specifies the configuration on which to operate. |
Control
| Keyword | Arguments | Default | Description |
|---|---|---|---|
DistanceRange |
doubledoubledouble |
0.010.00.05 |
Range (min, max, bin width) of A-B distance binning. |
ExcludeSameMolecule |
bool |
false |
Whether to exclude correlations between A and B sites on the same molecule. |
SiteA |
Site ... |
– | Specify site(s) which represent ‘A’ in the interaction A-B. |
SiteB |
Site ... |
– | Specify site(s) which represent ‘B’ in the interaction A-B. |
Export
| Keyword | Arguments | Default | Description |
|---|---|---|---|
Export |
Data1DFileAndFormat |
– | File format and file name under which to save calculated A-B RDF data. |
Last modified March 10, 2023: Web docs styling (#1350) (43924dc)