marrink-lab/vermouth-martinize v0.15.0

on GitHub

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!
  • #698
• Martinize2 is now capable of (correctly?) reading RTP files and generating atomistic itp files.
  • #631
  • #663
  • #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.
  • #711
  • #718
• You can now properly set multiple idr regions
  • #725
• Add better warning for missing DSSP flags
  • #708
  • Thanks @SrPeter128!
• Allow more flexible selection of backbone atoms to elastic network selectors, in line with the Go code
  • #716
• Some CI maintenance
  • #729

Full Changelog: v0.14.0...v0.15.0