The Open Free Energy toolkit
☆310Jul 17, 2026Updated this week
Alternatives and similar repositories for openfe
Users that are interested in openfe are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆68Jul 7, 2026Updated 2 weeks ago
- core data models of the Open Free Energy ecosystem☆44Jul 14, 2026Updated last week
- Experiments with expanded ensembles to explore chemical space☆203Oct 28, 2025Updated 8 months ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆226Mar 4, 2026Updated 4 months ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆123May 1, 2026Updated 2 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- A comprehensive toolkit for predicting free energies☆61Jan 10, 2025Updated last year
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆171Jun 5, 2026Updated last month
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆80Jul 6, 2026Updated 2 weeks ago
- ☆90Jul 19, 2023Updated 3 years ago
- Package for consistent reporting of relative free energy results☆42Updated this week
- The public versio☆107Jun 26, 2023Updated 3 years ago
- High level API for using machine learning models in OpenMM simulations☆176Updated this week
- the simple alchemistry library☆241Jun 1, 2026Updated last month
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆333Jan 7, 2026Updated 6 months ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Interaction Fingerprints for protein-ligand complexes and more☆511Jun 21, 2026Updated 3 weeks ago
- This package contains tools for setting up hybrid-topology FE calculations☆38Updated this week
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆87Jan 8, 2025Updated last year
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆375Jul 13, 2026Updated last week
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆95Updated this week
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆169May 9, 2026Updated 2 months ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆275Apr 16, 2026Updated 3 months ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆65Dec 17, 2025Updated 7 months ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆202Jul 6, 2023Updated 3 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆235Jul 29, 2024Updated last year
- An interoperable Python framework for biomolecular simulation.☆166Updated this week
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆401Updated this week
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆19Jul 7, 2026Updated 2 weeks ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆174May 22, 2026Updated last month
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆211Sep 22, 2023Updated 2 years ago
- Repository for the 2024 OpenFE industry benchmark efforts☆44Updated this week
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆820Jun 22, 2026Updated 3 weeks ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆34Dec 1, 2024Updated last year
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆309Feb 12, 2026Updated 5 months ago
- A tutorials suite for BioSimSpace.☆37Oct 22, 2025Updated 8 months ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆364Jul 14, 2026Updated last week
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆144Nov 10, 2025Updated 8 months ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆35Updated this week
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆29Dec 4, 2024Updated last year
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆179Mar 11, 2026Updated 4 months ago