The Open Free Energy toolkit
☆338Oct 8, 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.☆70Oct 2, 2026Updated last week
- core data models of the Open Free Energy ecosystem☆45Updated this week
- Automated Adaptive Absolute alchemical Free Energy calculator☆132Updated this week
- Experiments with expanded ensembles to explore chemical space☆203Oct 28, 2025Updated 11 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 7 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- A comprehensive toolkit for predicting free energies☆62Jan 10, 2025Updated last year
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆174Aug 18, 2026Updated last month
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆86Updated this week
- High level API for using machine learning models in OpenMM simulations☆184Updated this week
- ☆91Jul 19, 2023Updated 3 years ago
- Package for consistent reporting of relative free energy results☆43Sep 22, 2026Updated 2 weeks ago
- The public versio☆112Jun 26, 2023Updated 3 years ago
- the simple alchemistry library☆247Jun 1, 2026Updated 4 months ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆342Updated this week
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Interaction Fingerprints for protein-ligand complexes and more☆547Updated this week
- This package contains tools for setting up hybrid-topology FE calculations☆40Sep 7, 2026Updated last month
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆89Jan 8, 2025Updated last year
- An interoperable Python framework for biomolecular simulation.☆172Sep 22, 2026Updated 2 weeks ago
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆381Sep 15, 2026Updated 3 weeks ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆97Updated this week
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆168May 9, 2026Updated 5 months ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆282Apr 16, 2026Updated 5 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.☆66Dec 17, 2025Updated 9 months ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆203Jul 6, 2023Updated 3 years ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆243Jul 29, 2024Updated 2 years ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆417Sep 28, 2026Updated last week
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆20Jul 23, 2026Updated 2 months ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆36Sep 30, 2026Updated last week
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆177Sep 7, 2026Updated last month
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆214Sep 22, 2023Updated 3 years ago
- Repository for the 2024 OpenFE industry benchmark efforts☆48Aug 26, 2026Updated last month
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆875Updated this week
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Absolute solvation free energy calculations with OpenFF and OpenMM☆34Dec 1, 2024Updated last year
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆318Feb 12, 2026Updated 7 months ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆395Jul 31, 2026Updated 2 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆144Nov 10, 2025Updated 10 months ago
- Interface for AutoDock, molecule parameterization☆388Sep 18, 2026Updated 3 weeks ago
- 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☆182Jul 28, 2026Updated 2 months ago