Commits

Commits on Feb 19, 2023

Fix typo
jchodera
committedFeb 19, 2023
Update README to add links to dashboards
jchodera
committedFeb 19, 2023

Commits on Feb 25, 2022

Merge pull request #27 from FoldingAtHome/sprint-12
jchodera
committedFeb 25, 2022
Merge remote-tracking branch 'origin/master' into sprint-12
jchodera
committedFeb 25, 2022
Final updates for sprint 12
jchodera
committedFeb 25, 2022
Merge pull request #26 from FoldingAtHome/sprint-12
jchodera
committedFeb 25, 2022

Commits on Feb 14, 2022

Update models using correct project numbers ; add sorted
jchodera
committedFeb 14, 2022

Commits on Feb 9, 2022

Add remainder of sprint-12 files
jchodera
committedFeb 9, 2022
Initial check-in of sprint 12
jchodera
committedFeb 9, 2022

Commits on Jan 18, 2022

Initial drafts of sprint-12 with enumerated protonation states
jchodera
committedJan 18, 2022

Commits on Jan 16, 2022

Merge pull request #25 from FoldingAtHome/sprint-11
jchodera
committedJan 16, 2022

Commits on Jan 15, 2022

Update JSON for Sprint 11A
jchodera
committedJan 15, 2022

Commits on Jan 10, 2022

Sprint 11A
jchodera
committedJan 10, 2022

Commits on Jan 2, 2022

Add receptor used in this calculation.
jchodera
committedJan 2, 2022

Commits on Dec 30, 2021

Checking in docked structures and JSON files that are currently being simulated in Sprint 11
jchodera
committedDec 30, 2021

Commits on Dec 29, 2021

Add extraction to JSON from experimental data CDD dump
jchodera
committedDec 29, 2021

Commits on Dec 28, 2021

Commits on Dec 27, 2021

Commits on Feb 21, 2021

Add 6lu7.pdb used for reference binding site figures
jchodera
committedFeb 21, 2021
Merge pull request #24 from FoldingAtHome/sprint-5-dimer
jchodera
committedFeb 21, 2021
Addign Sprint 5 1/2 (sprint-5-dimer)
jchodera
committedFeb 21, 2021
Merge pull request #20 from FoldingAtHome/sprint-5
jchodera
committedFeb 21, 2021
Final updates for sprint 5
jchodera
committedFeb 21, 2021

Commits on Jan 10, 2021

Automate setup of multiple JSON files
jchodera
committedJan 10, 2021

Commits on Jan 9, 2021

Update script to prepare first batch of calculations
jchodera
committedJan 9, 2021

Commits on Jan 5, 2021

Refine script to generate docked poses for retrospective docking; now works well.
jchodera
committedJan 5, 2021

Commits on Jan 4, 2021

Add retrospective setup
jchodera
committedJan 4, 2021

Commits on Dec 24, 2020

Fix bug where preparation of receptors would add extra amide protons when multiple altlocs were present
jchodera
committedDec 24, 2020