OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method
☆171Jun 5, 2026Updated last month
Alternatives and similar repositories for AToM-OpenMM
Users that are interested in AToM-OpenMM are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- 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☆123Updated this week
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆68Jul 7, 2026Updated 2 weeks ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆59Apr 21, 2025Updated last year
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆24Jul 7, 2026Updated 2 weeks 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.
- Cloud-based Drug Binding Structure Prediction☆48Jul 13, 2026Updated last week
- The Open Free Energy toolkit☆310Updated this week
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆203Jul 6, 2023Updated 3 years ago
- A comprehensive toolkit for predicting free energies☆61Jan 10, 2025Updated last year
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Dec 10, 2023Updated 2 years ago
- the simple alchemistry library☆241Jun 1, 2026Updated last month
- Differentiable Markov Chain Monte Carlo☆15Mar 23, 2024Updated 2 years ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Apr 27, 2023Updated 3 years ago
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆375Jul 13, 2026Updated last week
- 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.
- An interoperable Python framework for biomolecular simulation.☆166Updated this week
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆87Jan 8, 2025Updated last year
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆211Sep 22, 2023Updated 2 years ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆333Jan 7, 2026Updated 6 months ago
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆16Apr 3, 2026Updated 3 months ago
- This package contains tools for setting up hybrid-topology FE calculations☆38Jul 14, 2026Updated last week
- Fully automated high-throughput MD pipeline☆102Updated this 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
- BLaDE is a Basic Lambda Dynamics Engine for molecular dynamics based alchemical free energy calculations using multisite lambda dynamics …☆18Updated 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.
- Alchemical mutation scoring map☆45Jul 7, 2026Updated 2 weeks 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
- Experiments with expanded ensembles to explore chemical space☆203Oct 28, 2025Updated 8 months ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆19Jul 7, 2026Updated 2 weeks ago
- 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
- This script is designed for evaluating the binding affinity between a protein target and a small molecule, by calculating the binding fre…☆15May 1, 2023Updated 3 years ago
- Package for consistent reporting of relative free energy results☆42Updated this week
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆46Oct 2, 2025Updated 9 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated last year
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆75Jun 12, 2023Updated 3 years ago
- ☆36Jun 10, 2025Updated last year
- core data models of the Open Free Energy ecosystem☆44Jul 14, 2026Updated last week
- ☆40Feb 20, 2026Updated 5 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆511Jun 21, 2026Updated last month
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆29Dec 4, 2024Updated last year