History

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:

1. GAFF

2. MMFF94 & MMFF94s (which is optimized for minimization)

3. Ghemical

4. 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.