choderalab / pymbarView external linksLinks
Python implementation of the multistate Bennett acceptance ratio (MBAR)
☆292Oct 16, 2025Updated 3 months ago
Alternatives and similar repositories for pymbar
Users that are interested in pymbar are comparing it to the libraries listed below
Sorting:
- the simple alchemistry library☆232Jan 23, 2026Updated 3 weeks ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆313Jan 7, 2026Updated last month
- An open tool implementing some recommended practices for analyzing alchemical free energy calculations☆135May 24, 2024Updated last year
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆193Jul 6, 2023Updated 2 years ago
- Parameter/topology editor and molecular simulator☆447Jan 12, 2026Updated last month
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆381Jan 22, 2026Updated 3 weeks ago
- Experiments with expanded ensembles to explore chemical space☆199Oct 28, 2025Updated 3 months ago
- Development version of plumed 2☆480Jan 22, 2026Updated 3 weeks ago
- The Open Free Energy toolkit☆249Updated this week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆72Jan 23, 2026Updated 3 weeks ago
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆152Jan 22, 2026Updated 3 weeks ago
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆348Jan 6, 2026Updated last month
- Systematic force field optimization.☆157Dec 2, 2024Updated last year
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆88Feb 6, 2026Updated last week
- An open library for the analysis of molecular dynamics trajectories☆697Feb 4, 2026Updated last week
- Force fields produced by the Open Force Field Initiative☆176Jan 13, 2026Updated last month
- Physical validation of molecular simulations☆57Jan 5, 2026Updated last month
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆262Jun 18, 2025Updated 7 months ago
- A comprehensive toolkit for predicting free energies☆58Jan 10, 2025Updated last year
- Examples of applications of pymbar to various problems in simulation and experiment☆23Jan 16, 2015Updated 11 years ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆334Jan 25, 2026Updated 2 weeks ago
- Package for consistent reporting of relative free energy results☆41Jan 30, 2026Updated 2 weeks ago
- A package for atom-typing as well as applying and disseminating forcefields☆140Jan 30, 2026Updated 2 weeks ago
- OpenMM is a toolkit for molecular simulation using high performance GPU code.☆1,788Updated this week
- An interoperable Python framework for biomolecular simulation.☆145Updated this week
- High level API for using machine learning models in OpenMM simulations☆143Feb 5, 2026Updated last week
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆169Jan 26, 2026Updated 2 weeks ago
- A fast solver for large scale MBAR/UWHAM equations☆40Sep 4, 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…☆219Jan 27, 2026Updated 2 weeks ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆205Sep 22, 2023Updated 2 years ago
- Sire Molecular Simulations Framework☆63Updated this week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆105Jul 5, 2024Updated last year
- Sire Molecular Simulations Framework☆97Jul 17, 2023Updated 2 years ago
- OFFICIAL: AnteChamber PYthon Parser interfacE☆245Jan 13, 2026Updated last month
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆58Feb 6, 2026Updated last week
- Code and resources for the EPSRC BioSimSpace project.☆78Sep 1, 2025Updated 5 months ago
- OpenMM plugin to define forces with neural networks☆220Feb 24, 2025Updated 11 months ago
- ☆67Feb 5, 2026Updated last week
- A primer on software development best practices for computational chemistry☆273Dec 5, 2022Updated 3 years ago