marrink-lab/vermouth-martinize: v0.15.0

Changes:

• Previously, the automatic patching of terminal residues would clobber any automatic detection of modifications, such as histidine protonation states on the terminal resiudes. It is now possible to add a + to modification specifications, indicating that a modification should be added in addition to automatically detected modifications.
  • Important Previously generated topologies with protonatable terminal residues (in particular histidines) may have incorrect charge assignments!
  • https://github.com/marrink-lab/vermouth-martinize/pull/698
• Martinize2 is now capable of (correctly?) reading RTP files and generating atomistic itp files.
  • https://github.com/marrink-lab/vermouth-martinize/pull/631
  • https://github.com/marrink-lab/vermouth-martinize/pull/663
  • https://github.com/marrink-lab/vermouth-martinize/pull/722
• The -idr-tune flag is now deprecated in favour of detecting whether the user wants tuned IDRs based on the other CLI flags. This flag will be removed in the next release.
  • https://github.com/marrink-lab/vermouth-martinize/pull/711
  • https://github.com/marrink-lab/vermouth-martinize/pull/718
• You can now properly set multiple idr regions
  • https://github.com/marrink-lab/vermouth-martinize/pull/725
• Add better warning for missing DSSP flags
  • https://github.com/marrink-lab/vermouth-martinize/pull/708
  • Thanks @SrPeter128!
• Allow more flexible selection of backbone atoms to elastic network selectors, in line with the Go code
  • https://github.com/marrink-lab/vermouth-martinize/pull/716
• Some CI maintenance
  • https://github.com/marrink-lab/vermouth-martinize/pull/729

Full Changelog: https://github.com/marrink-lab/vermouth-martinize/compare/v0.14.0...v0.15.0