SiteRDF (Module)

Calculate a site-site radial distribution function and associated coordination numbers

Overview

The SiteRDF module calculates a radial distribution function between two sites A and B over a defined distance range. Optionally up to three coordination numbers can be calculated over defined ranges of the resulting RDF.

Options

Targets

Keyword	Arguments	Default	Description
`Configuration`	`Configuration`	–	Required Specifies the configuration on which to operate.

Control

Keyword	Arguments	Default	Description

Sites

Keyword	Arguments	Default	Description
`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.

Ranges

Keyword	Arguments	Default	Description
`DistanceRange`	`double` `double` `double`	`0.0` `10.0` `0.05`	Range (min, max, bin width) of A-B distance binning.

Control

Keyword	Arguments	Default	Description
`ExcludeSameMolecule`	`bool`	`false`	Whether to exclude correlations between A and B sites on the same molecule.
`Instantaneous`	`bool`	`false`	Whether to calculate only the instantaneous coordination numbers, rather than the running average.

Coordination Numbers

Keyword	Arguments	Default	Description
`RangeA`	`double` `double`	`0.0` `3.0`	Specifies the distance range over which to calculate the first coordination number.
`RangeAEnabled`	`bool`	`false`	Whether calculation of the first coordination number is enabled.
`RangeB`	`double` `double`	`3.0` `6.0`	Specifies the distance range over which to calculate the second coordination number.
`RangeBEnabled`	`bool`	`false`	Whether calculation of the second coordination number is enabled.
`RangeC`	`double` `double`	`6.0` `9.0`	Specifies the distance range over which to calculate the third coordination number.
`RangeCEnabled`	`bool`	`false`	Whether calculation of the third coordination number is enabled.

Export

Keyword	Arguments	Default	Description
`Export`	`Data1DFileAndFormat`	–	File format and file name under which to save calculated A-B RDF data.
`ExportInstantaneousCN`	`bool`	`false`	Whether to export instantaneous coordination numbers to disk.

Last modified April 23, 2024: Update release notes. (70ff745)