We are thrilled to announce the release of OpenFE v1.0, an open source Python package for performing alchemical free energy calculations. OpenFE is the flagship package of the Open Free Energy project, a nonprofit pre-competitive consortium hosted by the Open Molecular Software Foundation (OMSF).
News
Keep up with the latest about OpenFreeEnergy.
-
OpenFE 1.0: Stable release!
Release May 03, 2024
-
Lomap 2.0 released on conda-forge
Release March 15, 2022
We’ve released Lomap 2.0 on conda-forge. Lomap is a useful tool for creating atom mappings between two lignand molecules, and we’ve taken responsibility for maintaining it, since it was no longer actively developed by the academic team that created it (David Mobley’s group at University of California, Irvine).
-
OpenFE 0.1: Initial pre-release!
We’re proud to announce the very first public alpha release of OpenFE! This release focused on developing our model for a network of ligands for alchemical transformation, including identifying which atoms are mutating between ligands as well as visualizing the transformation.