The Open Free Energy toolkit
☆253Updated this week
Alternatives and similar repositories for openfe
Users that are interested in openfe are comparing it to the libraries listed below
Sorting:
- core data models of the Open Free Energy ecosystem☆40Updated this week
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆64Feb 9, 2026Updated 2 weeks ago
- A comprehensive toolkit for predicting free energies☆58Jan 10, 2025Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆72Feb 13, 2026Updated 2 weeks ago
- Experiments with expanded ensembles to explore chemical space☆199Oct 28, 2025Updated 3 months ago
- Package for consistent reporting of relative free energy results☆41Feb 20, 2026Updated last week
- This package contains tools for setting up hybrid-topology FE calculations☆38Feb 20, 2026Updated last week
- Automated Adaptive Absolute alchemical Free Energy calculator☆114Feb 9, 2026Updated 2 weeks ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆30Dec 1, 2024Updated last year
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆220Jan 27, 2026Updated last month
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆154Feb 17, 2026Updated last week
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆88Updated this week
- the simple alchemistry library☆234Jan 23, 2026Updated last month
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆315Jan 7, 2026Updated last month
- High level API for using machine learning models in OpenMM simulations☆149Feb 20, 2026Updated last week
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆262Feb 10, 2026Updated 2 weeks ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆193Jul 6, 2023Updated 2 years ago
- An interoperable Python framework for biomolecular simulation.☆146Updated this week
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆382Feb 17, 2026Updated last week
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆164Feb 1, 2026Updated 3 weeks ago
- Automated tools for submitting molecules to QCFractal☆27Updated this week
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆34Feb 19, 2026Updated last week
- OpenFF NAGL☆19Feb 10, 2026Updated 2 weeks ago
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆350Jan 6, 2026Updated last month
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆292Feb 12, 2026Updated 2 weeks ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆216Jul 29, 2024Updated last year
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆20Feb 20, 2026Updated last week
- Interaction Fingerprints for protein-ligand complexes and more☆477Updated this week
- Cloud-based Drug Binding Structure Prediction☆46Feb 9, 2026Updated 2 weeks ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆61Dec 17, 2025Updated 2 months ago
- Force fields produced by the Open Force Field Initiative☆179Jan 13, 2026Updated last month
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆16Jan 27, 2026Updated last month
- An application for configuring and running simulations with OpenMM☆76Oct 30, 2025Updated 3 months ago
- An open tool implementing some recommended practices for analyzing alchemical free energy calculations☆135May 24, 2024Updated last year
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆169Feb 12, 2026Updated 2 weeks ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆336Feb 16, 2026Updated last week
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆83Jan 8, 2025Updated last year
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Apr 27, 2023Updated 2 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Dec 4, 2024Updated last year