Search results

Modify quickrun to allow resuming

Status: Open.

Task

#1855 In OpenFreeEnergy/openfe;

· jameseastwood opened on Feb 23, 2026

deprecate perses atom mapper

Status: Open.

#1854 In OpenFreeEnergy/openfe;

· atravitz opened on Feb 23, 2026

Create a <code>BarostatSettings</code> class

2.0

Status: Open.

#1853 In OpenFreeEnergy/openfe;

· hannahbaumann opened on Feb 23, 2026

·

v2.0.0

Add a trajectory convert CLI command

enhancementNew feature or request New feature or request

Status: Open.

#1852 In OpenFreeEnergy/openfe;

· hannahbaumann opened on Feb 17, 2026

Add internal docs on how to update pooch files on repo

Status: Open.

#1847 In OpenFreeEnergy/openfe;

· IAlibay opened on Feb 15, 2026

Add docs about force field choices and enumerate all the possible small molecule force fields.

documentationImprovements or additions to documentation Improvements or additions to documentation

Status: Open.

#1840 In OpenFreeEnergy/openfe;

· IAlibay opened on Feb 12, 2026

·

1.10.0

Prototype execute_DAG that can do resuming

Status: Open.

#1836 In OpenFreeEnergy/openfe;

· IAlibay opened on Feb 10, 2026

Problem with Ligand COM drift and RMSD graphs (png)

Status: Open.

#1834 In OpenFreeEnergy/openfe;

· BillSwope opened on Feb 9, 2026

Support for biomolecular mutations (Protein/DNA/RNA base modifications) in free energy calculations

Status: Open.

#1812 In OpenFreeEnergy/openfe;

· Heezch opened on Jan 26, 2026

Add charge generation provenance

Status: Open.

#1810 In OpenFreeEnergy/openfe;

· jthorton opened on Jan 26, 2026

Better document the <code>gather</code> report default option and the limit of 3 edges for dg reports

Status: Open.

#1807 In OpenFreeEnergy/openfe;

· IAlibay opened on Jan 22, 2026

Add new tests for abfe gather

Status: Open.

#1804 In OpenFreeEnergy/openfe;

· IAlibay opened on Jan 22, 2026