Skip to content

Commit

Permalink
Merge pull request #77 from OpenFreeEnergy/1_0release_announcement
Browse files Browse the repository at this point in the history
fixed filenaming issue
  • Loading branch information
jameseastwood authored May 3, 2024
2 parents 67ff452 + 81b1f3b commit fc24311
Showing 1 changed file with 22 additions and 0 deletions.
22 changes: 22 additions & 0 deletions _posts/2024-05-03-stable-release.md
Original file line number Diff line number Diff line change
@@ -0,0 +1,22 @@
---
layout: post
title: "OpenFE 1.0: Stable release!"
categories: release
---

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).

Who is it for? We have a wide user base ranging from academics to industry partners in the pharmaceutical and biotech sectors. Whether you're looking for a simple, ready-to-go workflow to carry out your binding free energy calculations or you're a method developer or a power user who wants full control, OpenFE is your toolbox. It provides you with an environment of interchangeable tools and multiple ways to import your existing data and export results. OpenFE can be used either in Python or through a streamlined CLI.
Let's highlight some current features:

Relative Binding/Hydration Free Energy Calculations using the Hybrid Topology approach, including the capability of charge changing transformations
Absolute Hydration Free Energy Calculations
“Vanilla” Molecular Dynamics (MD) simulations
Automated setup approaches for the calculations
Automated analysis of results

And that's not all! OpenFE is constantly evolving. We will continue to implement new features and improve our software. We are always eager to receive feedback from you.
So, let us know what you think! You can try it out in your browser at [](http://try.openfree.energy). Happy exploring Alchemical Free Energies with OpenFE!

[GitHub](https://github.com/OpenFreeEnergy/openfe)
[Documentation](https://docs.openfree.energy/en/stable/)

0 comments on commit fc24311

Please sign in to comment.