Release 3
Major changes
- QM/MM support
- Solvation free energy approach
- rework of the submission systems
- rework of the forcfield system
- rework of the trajectory classes
- addition of a logo
- addition of pre-commit and code-standards
Minor changes
- Simplification and cleanup of gromos_system class
- mtb file class support
- more GROMOS++ wrappers
- rework of the python classes for GROMOS
- better typing
- more documentation
- better example notebooks
- and of course some more bug fixes
Acknowledgments
Benjamin Ries, Marc Lehner, Salome Rieder, Felix Pultar, Paul Katzberger, Candide Champion, Robin Wolf