PyGromosTools_V3.0

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

PyGromosTools_V2.1

Zenodo fix

PyGromosTools_V2

This release provides a unified class structure for handling of all GROMOS files and should be used for further development.

PyGromosTools_V1

This release is used by the reeds repository.
It is not further developed please and definetly not perfect. Please use the main branch if you want to have the newest features of PyGromosTools.

We generate this release for backwards compatibility with the reeds repository.