Issues

Add simulation visualization notebook to docs
OpenFreeEnergy/openfe_analysis#116 · opened on Jun 15, 2026
Switch RMSD analysis in gather_rms_data to the symmetry corrected RMSD.
OpenFreeEnergy/openfe_analysis#109 · opened on May 27, 2026
Rename "ligand_wander" to "ligand_com_drift" or similar
OpenFreeEnergy/openfe_analysis#104 · opened on May 22, 2026
Parallelization of RMSD analyses
OpenFreeEnergy/openfe_analysis#102 · opened on May 22, 2026
FEReader / trajectory cleanup flaky on CI
OpenFreeEnergy/openfe_analysis#84 · opened on Feb 3, 2026
Add HAS_INTERNET to tests
OpenFreeEnergy/openfe_analysis#79 · opened on Feb 3, 2026
convert_units = False should return radians & nm for dimensions
OpenFreeEnergy/openfe_analysis#42 · opened on Jan 19, 2025
Easy access to non-hybrid topologies for endstates
OpenFreeEnergy/openfe_analysis#34 · opened on Sep 25, 2024
3
prolif hook
OpenFreeEnergy/openfe_analysis#22 · opened on Oct 9, 2023
Correlation coefficient between dynamic and thermodyamic properties
OpenFreeEnergy/openfe_analysis#18 · opened on Aug 11, 2023
Visual inspection
OpenFreeEnergy/openfe_analysis#17 · opened on Aug 11, 2023
Water density analysis
OpenFreeEnergy/openfe_analysis#16 · opened on Aug 11, 2023
Ion analysis
OpenFreeEnergy/openfe_analysis#15 · opened on Aug 11, 2023
Water Bridges
OpenFreeEnergy/openfe_analysis#14 · opened on Aug 11, 2023
Force field details
OpenFreeEnergy/openfe_analysis#13 · opened on Aug 11, 2023
Binding Site Rotational Analysis
OpenFreeEnergy/openfe_analysis#12 · opened on Aug 11, 2023
Torsion Sampling
OpenFreeEnergy/openfe_analysis#11 · opened on Aug 11, 2023
4
FE convergence
OpenFreeEnergy/openfe_analysis#8 · opened on Aug 11, 2023
RE-RoundTrips
OpenFreeEnergy/openfe_analysis#7 · opened on Aug 11, 2023