A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
☆328Jan 7, 2026Updated 5 months ago
Alternatives and similar repositories for openmmtools
Users that are interested in openmmtools are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆202Jul 6, 2023Updated 2 years ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆394Updated this week
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆371Jun 8, 2026Updated last week
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆305Feb 12, 2026Updated 4 months ago
- OpenMM is a toolkit for molecular simulation using high performance GPU code.☆1,903Jun 9, 2026Updated last week
- 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.
- Parameter/topology editor and molecular simulator☆452Apr 9, 2026Updated 2 months ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆94Jun 8, 2026Updated last week
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆272Apr 16, 2026Updated last month
- Experiments with expanded ensembles to explore chemical space☆201Oct 28, 2025Updated 7 months ago
- An open library for the analysis of molecular dynamics trajectories☆718Updated this week
- Force fields produced by the Open Force Field Initiative☆186Jun 8, 2026Updated last week
- the simple alchemistry library☆240Jun 1, 2026Updated 2 weeks ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆79Updated this week
- A comprehensive toolkit for predicting free energies☆61Jan 10, 2025Updated last year
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- The Open Free Energy toolkit☆301Updated this week
- OpenMM plugin to interface with PLUMED☆79Jan 15, 2026Updated 5 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆503May 19, 2026Updated 3 weeks ago
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆168Jun 5, 2026Updated last week
- An application for configuring and running simulations with OpenMM☆81Oct 30, 2025Updated 7 months ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆59Updated this week
- High level API for using machine learning models in OpenMM simulations☆173Jun 8, 2026Updated last week
- An interoperable Python framework for biomolecular simulation.☆163Jun 1, 2026Updated 2 weeks ago
- Development version of plumed 2☆500Updated this week
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- MoleculeKit: Your favorite molecule manipulation kit☆237Jun 8, 2026Updated last week
- PDBFixer fixes problems in PDB files☆655Mar 10, 2026Updated 3 months ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆224Jul 29, 2024Updated last year
- The OpenMM Cookbook and Tutorials☆57Apr 28, 2026Updated last month
- Automated tools for submitting molecules to QCFractal☆26Jun 8, 2026Updated last week
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆456Dec 15, 2025Updated 6 months ago
- Sire Molecular Simulations Framework☆97Jul 17, 2023Updated 2 years ago
- Tools to build coarse grained models and perform simulations with OpenMM☆24Dec 16, 2022Updated 3 years ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆31Feb 18, 2026Updated 3 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.
- ☆65Dec 10, 2025Updated 6 months ago
- Infrastructure to implement and train NNPs☆27Updated this week
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆68Updated this week
- A command line application to launch molecular dynamics simulations with OpenMM☆40Apr 7, 2022Updated 4 years ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆361Mar 21, 2026Updated 2 months ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆18Updated this week
- An open source Python framework for transition interface and path sampling calculations.☆116Jun 6, 2026Updated last week