AvgMol (Module)
Calculate the average atomic coordinates for a particular species
Overview
The AvgMol module calculates the average geometry of a species using an oriented site on that species as a reference. The average geometry is accumulated over all molecules of that type in the configuration.
Results of the average molecule calculation can be used as a display reference in the
SDF module.
Options
Targets
| Keyword | Arguments | Default | Description |
|---|---|---|---|
Configuration |
Configuration |
– | Required Specifies the configuration on which to operate. |
Sites
| Keyword | Arguments | Default | Description |
|---|---|---|---|
Site |
Site |
– | Required Target site about which to calculate the average species geometry. Must be an oriented site. |
Export
| Keyword | Arguments | Default | Description |
|---|---|---|---|
ExportCoordinates |
SpeciesExportFileFormat |
– | File and format to export average species coordinates to. |
Last modified June 7, 2023: 1432 AvgMol Export (#1435) (793e8a915)