Bayesian Multistate Bennett Acceptance Ratio Method
☆16Jun 28, 2026Updated last month
Alternatives and similar repositories for BayesMBAR
Users that are interested in BayesMBAR are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated 2 years ago
- A fast solver for large scale MBAR/UWHAM equations☆42Sep 4, 2024Updated last year
- Endstate corrections from MM to QML potential☆14Feb 28, 2024Updated 2 years ago
- Differentiable Markov Chain Monte Carlo☆15Mar 23, 2024Updated 2 years ago
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆37Aug 20, 2025Updated 11 months ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- ☆12Jun 16, 2023Updated 3 years ago
- Optimize classical force field parameters against reference data☆12Jul 23, 2026Updated 2 weeks ago
- Multiscale Simulation Tool for Backmapping☆22Mar 13, 2026Updated 4 months ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆34Dec 1, 2024Updated last year
- Coarse-grained simulations of biomolecular complexes☆13Aug 2, 2023Updated 3 years ago
- ☆90Jul 19, 2023Updated 3 years ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆240Jul 29, 2024Updated 2 years ago
- A library to perform targeted free energy perturbation with normalizing flows.☆11Jul 21, 2026Updated 2 weeks ago
- Structural analysis tools for OpenFE free energy calculations, built on MDAnalysis.☆20Updated this week
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Plugins to enable using custom functional forms in SMIRNOFF based force fields☆11Aug 3, 2026Updated last week
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆34Jun 3, 2025Updated last year
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆16Apr 3, 2026Updated 4 months ago
- A python package for performing GROMACS simulation ensembles☆22Jul 12, 2026Updated 3 weeks ago
- The public versio☆108Jun 26, 2023Updated 3 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Dec 10, 2023Updated 2 years ago
- ☆13Jul 17, 2025Updated last year
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆144Nov 10, 2025Updated 9 months ago
- ☆13Dec 13, 2023Updated 2 years 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.
- High level API for using machine learning models in OpenMM simulations☆178Jul 17, 2026Updated 3 weeks ago
- Learning Binding Affinities via Fine-tuning of Protein and Ligand Language Models☆40Mar 30, 2026Updated 4 months ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆123Jul 28, 2026Updated 2 weeks ago
- BLaDE is a Basic Lambda Dynamics Engine for molecular dynamics based alchemical free energy calculations using multisite lambda dynamics …☆19Jul 29, 2026Updated last week
- An automated framework for generating optimized partial charges for molecules☆39Updated this week
- Software for automated processing of alchemical free energy calculations☆12Nov 7, 2022Updated 3 years ago
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆22Apr 21, 2024Updated 2 years ago
- Source code and input files associated to the paper "Targeted free energy perturbation revisited: Accurate free energies from mapped refe…☆13Sep 14, 2021Updated 4 years ago
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆172Aug 2, 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.
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆19Jul 23, 2026Updated 2 weeks ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆95Aug 3, 2026Updated last week
- Differentiably evaluate energies using SMIRNOFF force fields☆20Aug 3, 2026Updated last week
- Python program for modelling and simulating polymers.☆44Jul 6, 2026Updated last month
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆75Jun 12, 2023Updated 3 years ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆26Jul 17, 2026Updated 3 weeks ago
- OpenFF NAGL☆22Updated this week