If you’re interested in a simple way to optimize throughput when running openfe quickrun on GPUs, take a look at this recent blogpost from Darren Hsu, David Clark, and Janet Paulsen on NVIDIA’s technical blog:
News
Keep up with the latest about Open Free Energy.
-
Maximizing Throughput with NVIDIA MPS
-
The Free Energy of Everything: Benchmarking OpenFE
Check out Josh Horton’s post on the OMSF blog about our benchmarking efforts in progress: https://blog.omsf.io/the-free-energy-of-everything-benchmarking-openfe/
-
openfe v1.4.0 - CLI Results Gathering Usability Improvements
Release April 23, 2025
New in openfe v1.4.0 are several new quality-of-life improvements to our command line, specifically the
openfe gathercommand. -
Bespoke Force Field Parameters in OpenFF for RBFE Calculations
Science Update February 04, 2025
Our default force field, OpenFF “Sage,” works well on a wide variety of organic molecules relevant to drug design. However, projects involving more exotic functional groups may be limited by low force field accuracy. To address these challenging cases, the Open Force Field Intitiative provides a tool, “BespokeFit,” for generating custom parameters for the specific chemistry of a target molecule. These custom (or “bespoke”) parameters can now be used in RBFE calculations in OpenFE.
-
OpenFE 1.0: Stable release!
Release May 03, 2024
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).
-
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.