Search results

OpenFE silently ignores SMIRNOFF LibraryCharges and applies AM1-BCC when molecule charges are absent

Status: Open.

#2062 In OpenFreeEnergy/openfe;

· jthorton opened on Jul 2, 2026

Conda install error OpenFE v1.12

Status: Open.

#2055 In OpenFreeEnergy/openfe;

· Kamecs opened on Jun 30, 2026

check our optional dependency testing

Status: Open.

#2054 In OpenFreeEnergy/openfe;

· atravitz opened on Jun 29, 2026

Change ligand and cofactor residue names in the topology

Status: Open.

#2050 In OpenFreeEnergy/openfe;

· hannahbaumann opened on Jun 29, 2026

Move _run_solvent_analysis and _run_complex_analysis in BaseSepTopAnalysis class to relevant parent class

Status: Open.

#2041 In OpenFreeEnergy/openfe;

· IAlibay opened on Jun 25, 2026

migrate to sphinx v9

documentationImprovements or additions to documentationImprovements or additions to documentation

Status: Open.

#2039 In OpenFreeEnergy/openfe;

· atravitz opened on Jun 24, 2026

revist warning testing

Status: Open.

#2032 In OpenFreeEnergy/openfe;

· atravitz opened on Jun 22, 2026

Test out if using Boresch restraints in the SepTop solvent leg improves efficiency

Status: Open.

#2029 In OpenFreeEnergy/openfe;

· hannahbaumann opened on Jun 22, 2026

use kartograf v2

Status: Open.

#2025 In OpenFreeEnergy/openfe;

· atravitz opened on Jun 18, 2026

expose contributing guide in docs

Status: Open.

#2023 In OpenFreeEnergy/openfe;

· atravitz opened on Jun 18, 2026

bulk_assign_partial_charges error when one of many molecules fail charge assignment

Status: Open.

#2021 In OpenFreeEnergy/openfe;

· jaclark5 opened on Jun 17, 2026

decide testing best practice: dep package versions

Status: Open.

#2016 In OpenFreeEnergy/openfe;

· atravitz opened on Jun 15, 2026