Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits
☆17Apr 10, 2026Updated last month
Alternatives and similar repositories for feflow
Users that are interested in feflow are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆22Updated this week
- core data models of the Open Free Energy ecosystem☆41Updated this week
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆34Updated this week
- This package contains tools for setting up hybrid-topology FE calculations☆38Updated this week
- Package for consistent reporting of relative free energy results☆42Updated this week
- 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.
- Optimize classical force field parameters against reference data☆12May 29, 2026Updated last week
- High level API for using machine learning models in OpenMM simulations☆171May 27, 2026Updated last week
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆49May 22, 2026Updated 2 weeks ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆93Jun 2, 2026Updated last week
- Robust Equilibration Detection☆29Feb 2, 2026Updated 4 months ago
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆19Oct 27, 2022Updated 3 years ago
- Differentiable Markov Chain Monte Carlo☆15Mar 23, 2024Updated 2 years ago
- Differentiably evaluate energies using SMIRNOFF force fields☆20Jun 1, 2026Updated last week
- The MDAnalysis Toolkits Registry☆19Updated 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.
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆59Jun 1, 2026Updated last week
- References, presentations and other resources☆15Oct 31, 2023Updated 2 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆78Updated this week
- An automated framework for generating optimized partial charges for molecules☆39May 19, 2026Updated 3 weeks ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆66Jun 2, 2026Updated last week
- A comprehensive toolkit for predicting free energies☆60Jan 10, 2025Updated last year
- SIMD instructions for faster distance calculations.☆25Apr 7, 2026Updated 2 months ago
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆167Updated this week
- The Open Free Energy toolkit☆297Updated this week
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Constant pH simulation with OpenMM☆20Mar 10, 2026Updated 2 months ago
- This package is a python library with tools for the Molecular Simulation - Software Gromos. It allows you to easily set up, manage and an…☆17Oct 17, 2023Updated 2 years ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆327Jan 7, 2026Updated 5 months ago
- Lab policies, training, style guides, etc.☆35May 22, 2026Updated 2 weeks ago
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆22May 14, 2025Updated last year
- ☆23Aug 25, 2023Updated 2 years ago
- Detect and characterize binding pockets from molecular simulations.☆17Mar 17, 2026Updated 2 months ago
- Contributed and additional nodes for maize☆23Feb 18, 2026Updated 3 months ago
- the simple alchemistry test set☆10Nov 20, 2025Updated 6 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆224Jul 29, 2024Updated last year
- Software for automated processing of alchemical free energy calculations☆12Nov 7, 2022Updated 3 years ago
- A Comprehensive Topological Complexity Indicator for Small Molecules☆18Sep 14, 2024Updated last year
- Force fields produced by the Open Force Field Initiative☆185May 29, 2026Updated last week
- OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.☆11Feb 7, 2025Updated last year
- Library for computing anisotropy extension to SOAP descriptors☆11Updated this week
- Infrastructure to implement and train NNPs☆27Updated this week