marrink-lab/vermouth-martinize v0.11.0

on GitHub

What's Changed

• Fix for #566 and #560, which caused martini22 protein terminals to have an incorrect beadtype, if they are helices.
  • Flank the wildcard SecStruct sequence with dots by @pckroon in #572
• Make sure that edge attributes get propagated.
  • Fix #580 by @fgrunewald in #581
• Updates to the documentation
  • Doc new by @fgrunewald in #582
  • Added documentation of file formats by @Tsjerk in #401
• Fix the exclusions for charged termini in martini22p and elnedyn22p
  • Fix #558 by inverting the link logic generating charged backbone charge dummy exclusions for polarizable forcefields by @pckroon in #583
• @csbrasnett fixed (or at least improved) when the -modify and -mutate raise a warning about not applying
  • Multiple mutate fixes by @csbrasnett in #565
  • fix error raising for mod not found by @csbrasnett in #602
• More work by @csbrasnett, this time to make martinize2 better with IDPs and the Go model.
  • Idp go by @csbrasnett in #593
  • Idp bugfix by @csbrasnett in #591
• Addition of the -merge all option to the CLI
  • Lazy merge by @csbrasnett in #589
• The martini22 forcefield lost its HIS residue at some point, which caused a lot of issues with unmapped residues.
  • Add HIS(charmm)->HSE(martini22) mapping to fix #567 by @pckroon in #610
• Fix the deploy pipeline.
  • Rework the deploy pipeline by @pckroon in #611

Full Changelog: v0.10.0...v0.11.0