New Features
- add zenodo authors file by @fgrunewald in #431
- resids from the input structure can now be preserved using the -resid flag; this fixes #421 #153 & #366
- elastic networks can be fine-tuned via the eunit flag which now allows selection of resid ranges
- default mapping force-field universal is removed; mapping now happens by default from CHARMM; users can select AMBER as well. The only difference to universal is that titratable AAs are picked up correctly.
Bug Fixes
- Issue #424 & #439 regarding a bug, which prevented removal of atoms is now fixed.
- Correct the version check in Molecule.remove_interaction by #484
Library Updates
- Issues #425 #426 #426 regarding issues with legacy Martini2 data-files were fixed
- Add charmm data for NCAP and CCAP mappings by @pckroon in #477
- Proline termini mappings by @pckroon in #476
- Update aminoacids.ff by @fgrunewald in #473
- Protonation states are now implemented by resname for AMBER and CHARMM
- HSD modification was fixed for AMBER
- implement small molecule DB by @fgrunewald in #456
- Add citation of M3 small molecules (address issue #468)
API Updates
- Fix write_pdb to always define open by @pckroon in #434
- Fix/432 by making sure modifications are connected components by @pckroon in #436
- Update gh actions by @pckroon in #475