History#
2025.2.24 – Changed structure option to “Discard the structure”
- 2025.2.23 – Add RMSD and other properties to the output and available results.
Calculate the RMSD between the initial and final structures, and made it available in the results and also reported to the output.
Added control over where to place the optimized structure.
- 2024.5.7 – Bugfix: Corrected sign on gradients.
OpenBabel calls “forces” “gradients”, so needed to take the negative to get the actual gradients.
- 2024.5.3 – Added single point energy and Results.json
Added control to allow a single point energy as well as optimization. This supports using QuickMin with e.g energy scans.
Standardized the name of the energy to simply “energy” to better support other plug-ins and codes understanding the results.
- 2023.11.15 – Bugfix: structure handling
Error putting the coordinates into a newly created configuration.
- 2023.10.30 – Enhanced structure handling.
Switched to standard handling of structures, which adds ability to name with the IUPAC name, InCHI, and InChIKey in addition to previous methods.
- 2023.1.14 – Changed documentation to new style and theme.
Switched the documentation to the MolSSI theme and diátaxis layout, though more work is needed.
- 2022.11.7 – Internal Release
Switching from LGTM code analysis to GitHub Actions using CodeQL, since LGTM is shutting down!
- 2022.10.23 – Properties added
Added a single property, ‘total energy#QuickMin#<forcefield>’, to store the final energy in the database. Also added ‘total energy’ as a result for tables or variables.
- 2022.10.22 – Documentation!
Got the documentation into reasonable shape.
- 2022.10.20 – Initial Release!
Provides quick minimization for smaller molecules, using OpenBabel. Probably reasonable for some few hundred atoms. Supports the following forcefields:
GAFF
MMFF94 & MMFF94s (which is optimized for minimization)
Ghemical
UFF
The default is the “best available” forcefield, which tries them in the order given above until it finds one that can handle the molecule.