OpenFreeEnergy/openfe_analysis

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Structural analysis tools for OpenFE free energy calculations, built on MDAnalysis.

Stars: 20
Forks: 2
Open beginner issues: 0
Indexed issues: 19

Dominant language: Python
License: MIT
Last GitHub push: Aug 12, 2026
Latest indexed: Sep 19, 2026
Contributing guide: No contributing guide
Code of conduct: No code of conduct
Beginner labels: No beginner labels indexed
PR merge metrics: No merged PRs in 30d

Beginner friendly Everything

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19 open issues indexed

Add simulation visualization notebook to docs Open

OpenFreeEnergy/openfe_analysis#116 · 1 assignee · Opened Jun 15, 2026
Switch RMSD analysis in `gather_rms_data` to the symmetry corrected RMSD. Open

Difficulty 4/5 3-5 days Newbie friendliness 48/100

OpenFreeEnergy/openfe_analysis#109 · Opened May 27, 2026
Rename "ligand_wander" to "ligand_com_drift" or similar Open

Difficulty 4/5 3-5 days Newbie friendliness 35/100

OpenFreeEnergy/openfe_analysis#104 · Opened May 22, 2026
Parallelization of RMSD analyses Open

Difficulty 5/5 Over a week Newbie friendliness 30/100

OpenFreeEnergy/openfe_analysis#102 · Opened May 22, 2026
FEReader / trajectory cleanup flaky on CI Open

Difficulty 3/5 1-2 days Newbie friendliness 45/100

OpenFreeEnergy/openfe_analysis#84 · Opened Feb 3, 2026
Add `HAS_INTERNET` to tests Open

Difficulty 2/5 1-3 hours Newbie friendliness 35/100

OpenFreeEnergy/openfe_analysis#79 · Opened Feb 3, 2026
convert_units = False should return radians & nm for dimensions Open

Difficulty 3/5 1-2 days Newbie friendliness 35/100

OpenFreeEnergy/openfe_analysis#42 · Opened Jan 19, 2025
Easy access to non-hybrid topologies for endstates Open

Difficulty 4/5 3-5 days Newbie friendliness 30/100

OpenFreeEnergy/openfe_analysis#34 · 3 comments · Opened Sep 25, 2024
prolif hook Open

OpenFreeEnergy/openfe_analysis#22 · 1 assignee · Opened Oct 9, 2023
Correlation coefficient between dynamic and thermodyamic properties Open

Difficulty 5/5 Over a week Newbie friendliness 25/100

OpenFreeEnergy/openfe_analysis#18 · Opened Aug 11, 2023
Visual inspection Open

Difficulty 5/5 Over a week Newbie friendliness 20/100

OpenFreeEnergy/openfe_analysis#17 · Opened Aug 11, 2023
Water density analysis Open

OpenFreeEnergy/openfe_analysis#16 · 1 assignee · Opened Aug 11, 2023
Ion analysis Open

OpenFreeEnergy/openfe_analysis#15 · 1 assignee · Opened Aug 11, 2023
Water Bridges Open

OpenFreeEnergy/openfe_analysis#14 · 1 assignee · Opened Aug 11, 2023
Force field details Open

OpenFreeEnergy/openfe_analysis#13 · 2 assignees · Opened Aug 11, 2023
Binding Site Rotational Analysis Open

OpenFreeEnergy/openfe_analysis#12 · 1 assignee · Opened Aug 11, 2023
Torsion Sampling Open

Difficulty 5/5 Over a week Newbie friendliness 20/100

OpenFreeEnergy/openfe_analysis#11 · 4 comments · Opened Aug 11, 2023
FE convergence Open

OpenFreeEnergy/openfe_analysis#8 · 2 assignees · Opened Aug 11, 2023
RE-RoundTrips Open

OpenFreeEnergy/openfe_analysis#7 · 2 assignees · Opened Aug 11, 2023

OpenFreeEnergy/openfe_analysis

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