CalculateAvgMol (Module)
Calculate the average atomic coordinates for a particular species
Overview
The CalculateAvgMol 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 CalculateSDF module.
Keywords
Targets
| Keyword | Arguments | Default | Description |
|---|---|---|---|
Configuration |
Configuration |
-- |
Required Specifies the configuration on which to operate. |
Site |
Site |
-- |
Required Target site about which to calculate the average species geometry. Must be an oriented site. |
Last modified March 10, 2023: Web docs styling (#1350) (43924dc)