Skip to content

RNA-Pol-III tutorial: update for the new DisVis and PowerFit services - #810

Merged
amjjbonvin merged 6 commits into
masterfrom
rnapol-tutorial-disvis-powerfit
Nov 12, 2026
Merged

amjjbonvin merged 6 commits into
masterfrom
rnapol-tutorial-disvis-powerfit

Conversation

@amjjbonvin

Copy link
Copy Markdown
Member

What changed

  • education/HADDOCK24/RNA-Pol-III/ now holds the updated tutorial (previously the 2024 version). It is adapted to the new DisVis and PowerFit services (report.html with Mol*), ChimeraX 1.10 and the HADDOCK2.4 server:
    • new example runs for DisVis, PowerFit, the HADDOCK refinement and the docking (run 798370), and answers updated from them;
    • new section on rescoring the fitted models with powerfit-score;
    • clash analyses instead of pictures, and tested ChimeraX commands (fitting, combining and saving, cross-link distances);
    • new data archive RNA-Pol-III-2026.zip on SURFdrive; the old zip and unused pictures are removed.
  • education/index.md links to the updated tutorial.
  • PowerFit web server tutorial: version set to v6.1.0, as used on the server.

The RNA-Pol-III-2022 and RNA-Pol-III-2024 directories are left as they are; removing them is planned for a separate PR.

How it was checked

  • Site builds locally (JEKYLL_ENV=production bundle exec jekyll build).
  • ChimeraX commands run headless in ChimeraX 1.10 on the archive data; correlations, clash counts and cross-link distances in the answers come from these runs.
  • Docking run parameters checked against the tutorial setup; the archive checked to contain the run's JSON, cluster models and clusters.cxs.

Not tested: the server submission forms step by step (labels checked against the csbportal source), and the live rendering on GitHub Pages.

🤖 Generated with Claude Code

amjjbonvin and others added 5 commits November 11, 2026 10:38
Move the updated tutorial to education/HADDOCK24/RNA-Pol-III and adapt it
to the csbportal DisVis and PowerFit services (report.html with Mol*),
ChimeraX 1.10 and the current HADDOCK2.4 server: new example runs,
powerfit-score rescoring, clash analysis and fitting of the refined
models. Point education/index.md to the updated tutorial and set the
PowerFit web server tutorial to v6.1.0.

Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
Remove the references to strategy 1, rename the docking pictures, set
the docking sampling to 2000/200/200, link the new pre-calculated
docking run and add an answer on the cluster statistics.

Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
Link docking run 798370 and update the answers from it: cluster
statistics, cross-link distances, EM fit and runtime. Fix the ChimeraX
fitting commands (model numbers instead of #model/#density, local fit
instead of a random search) and remove repeated distance commands.
Update the two docking pictures.

Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
Clear the shown distances at the start of each block so the blocks can
be pasted in one ChimeraX session, and measure all C34 wHTH2
cross-links in its own block again.

Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
@amjjbonvin amjjbonvin self-assigned this Nov 12, 2026
@amjjbonvin
amjjbonvin merged commit 282e746 into master Nov 12, 2026
2 checks passed
@amjjbonvin
amjjbonvin deleted the rnapol-tutorial-disvis-powerfit branch November 12, 2026 08:35
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Projects

None yet

Development

Successfully merging this pull request may close these issues.

1 participant