Skip to content

Release v2.2.11

Choose a tag to compare

@github-actions github-actions released this 24 Apr 15:26
· 94 commits to main since this release
  • bugfix: toppar_all36_carb_imlab.str added to the default CHARMM stream file list; this file contains supplementary carbohydrate parameters (e.g., CC3162 OC301 CC3162 angle) needed for certain glycan-glycan ether linkages in N-glycan trees; its absence caused NAMD to abort with "UNABLE TO FIND ANGLE PARAMETERS" on glycosylated systems built from multi-donor glycan grafts
  • new feature: ring_check task now includes glycan segments in its default segtypes (previously only lipid); glycan pyranose rings are now detected and checked for lipid-chain piercing by default; note that for glycan rings pierced by lipid chains, delete: piercer is more appropriate than the default delete: piercee
  • new feature: mdplot task now saves PNG output to a subdirectory (default mdplots/) specified by the new output_dir spec; plots are marked keep=True so they survive the artifacts tarball sweep and are immediately visible after the run
  • change: mdplot default colormap changed from viridis to tab10 for better perceptual separation of discrete traces on multi-trace plots
  • change: mdplot single-trace plots no longer show a legend even when legend: True is set