Phenix

Fit Loops

• If structure lacks sequence information, tell user how to supply it

Fit Ligand

• Added instructions for blob picking

ChimeraX completed

• Model-panel interface for grouping models
• Profile Grid
  • Show number of chains associated with cell mouse is in (in addition to number of sequences)
• Minimization
  • Improved finding the OpenMM atom type for single-atom ions
  • Temporary kludge to fix charges in non-standard residues
  • If GPU fails, fall back to CPU
  • Don't protonate sulfurs coordinating metals
  • Tool
• Speeded up opening large ligand files by 2x
  • Bottleneck was chain-reporting code for NMR ensembles
• Altloc Explorer
  • Button to show/hide all existing altlocs
  • Report occupancy in tooltip (also in main 3D window)
• ProfileGrid
  • Reporting column info on the fly too slow for very large alignment; for those only report on hover
• Added ability to time out / continue long-running blocking jobs
• Alert users to use ASCII paths for Gromacs trajectories
• Scenes
  • Interpolation of coordinate sets
  • Catch error restoring scene with deleted structure elements, warn user, and restore what we can
  • Remember more structure attributes in scenes, and interpolate simple numeric ones
  • Tool:
    • Drag and drop to reorder scenes
    • When adding scene, ignore conflicting name if it was automatically generated