Release Notes

This page summarizes the published OpenMMDL releases and release notes. For the full change history, see the CHANGELOG.

Release 1.3.0

This release focuses on simulation robustness, workflow improvements, and postprocessing updates across the OpenMMDL pipeline.

Major features & changes

  • Added an equilibration protocol to OpenMMDL Simulation.

  • Added support for multiple ligands in OpenMMDL Simulation.

  • Added restart handling for NaN-coordinate failures in simulation runs.

  • Added a high-throughput simulation option in OpenMMDL Setup.

  • Added ligand mol2 export with partial charges.

  • Improved cleanup and postprocessing behavior.

  • Added additional accepted boolean flag values in OpenMMDL Analysis.

Release 1.2.0

This release focused on improvements across the workflow, including the CLI, interaction analysis, simulation postprocessing, and broader force-field support.

Major features & changes

  • Added ProLIF as an option for protein-ligand interaction calculation.

  • Added a command-line interface entry point for openmmdl.

  • Updated the OpenMMDL Setup layout.

  • Added version selection for both GAFF and SMIRNOFF force fields.

  • Added new force fields and water models, including CHARMM2024.

  • Fixed several simulation postprocessing issues.

Release 1.1.1

This was a short release focused on extending force-field and water-model support.

Major features & changes

  • Added the Amber19 force field.

  • Added OPC and OPC3 water models.

  • Updated the OpenFF force-field version and fixed related GAFF type issues.

Release 1.1.0

This release added major analysis and visualization functionality and included substantial code refactoring.

Major features & changes

  • Added support for selecting the final frame in OpenMMDL Analysis.

  • Added MDonatello visualization support.

  • Added SMIRNOFF support for small-molecule force fields.

  • Added PyMOL support for visualization.

  • Added a Dockerfile and Docker installation path.

  • Added the citation page in the documentation.

  • Refactored OpenMMDL Analysis into clearer analysis, core, and visualization sections.