SEAMM Geometry Analysis Plug-in
A SEAMM plug-in for analysis of the geometry of particularly small molecules
- Free software: BSD-3-Clause
- Documentation: https://molssi-seamm.github.io/geometry_analysis_step/index.html
- Code: https://github.com/molssi-seamm/geometry_analysis_step
Features
The Geometric Analysis plug-in provides the following functionality:
- Generating lists of all valence terms -- bonds, angles, dihedrals, and out-of-planes -- plus their value for the current structure. This functionality relies on the description of the bonds in the structure.
- Creating lists of terms and their values as specified in the input. Note that in this case the atoms do not need to be connected by bonds in the structure.
- Printing the tables of results to the output.
- Outputing the data to one or more tables.
- Storing the data in the internal SEAMM database.
Acknowledgements
This package was created with the molssi-seamm/cookiecutter-seamm-plugin tool, which is based on the excellent Cookiecutter.
Developed by the Molecular Sciences Software Institute (MolSSI), which receives funding from the National Science Foundation under award CHE-2136142.
