the simple alchemistry library
☆240Jun 1, 2026Updated 2 weeks ago
Alternatives and similar repositories for alchemlyb
Users that are interested in alchemlyb 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 tool implementing some recommended practices for analyzing alchemical free energy calculations☆138May 24, 2024Updated 2 years ago
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆305Feb 12, 2026Updated 4 months ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆202Jul 6, 2023Updated 2 years ago
- Package for consistent reporting of relative free energy results☆42Updated 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
- 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.
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆224Mar 4, 2026Updated 3 months ago
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆168Jun 5, 2026Updated last week
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆328Jan 7, 2026Updated 5 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆79Updated this week
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆371Jun 8, 2026Updated last week
- core data models of the Open Free Energy ecosystem☆42Updated this week
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆211Sep 22, 2023Updated 2 years ago
- OFFICIAL: AnteChamber PYthon Parser interfacE☆253May 20, 2026Updated 3 weeks ago
- The Open Free Energy toolkit☆301Updated 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.
- Experiments with expanded ensembles to explore chemical space☆201Oct 28, 2025Updated 7 months ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆94Jun 8, 2026Updated last week
- Parameter/topology editor and molecular simulator☆452Apr 9, 2026Updated 2 months ago
- A tool for setting up free energy simulations.☆37Oct 20, 2022Updated 3 years ago
- Repository for the 2024 OpenFE industry benchmark efforts☆40Oct 3, 2025Updated 8 months ago
- Automated tools for submitting molecules to QCFractal☆26Jun 8, 2026Updated last week
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆35Updated this week
- the simple alchemistry test set☆10Nov 20, 2025Updated 6 months ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆394Updated this week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆177Mar 11, 2026Updated 3 months ago
- Standalone charge assignment from Espaloma framework.☆47Oct 10, 2025Updated 8 months ago
- This package contains tools for setting up hybrid-topology FE calculations☆38Updated this week
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆23Updated this week
- Benchmark set for relative free energy calculations.☆121May 22, 2024Updated 2 years ago
- A free energy command line tool using alchemlyb☆17Dec 11, 2022Updated 3 years ago
- Conversion tool for molecular simulations☆228Jan 22, 2026Updated 4 months ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆74Jun 12, 2023Updated 3 years ago
- Set up relative free energy calculations using a common scaffold☆24Apr 21, 2026Updated last month
- 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.
- Best practice document for alchemical free energy calculations going to livecoms journal☆89May 28, 2026Updated 2 weeks ago
- Collective variables library for molecular simulation and analysis programs☆237Updated this week
- Force fields produced by the Open Force Field Initiative☆186Jun 8, 2026Updated last week
- An interoperable Python framework for biomolecular simulation.☆163Jun 1, 2026Updated 2 weeks ago
- Interaction Fingerprints for protein-ligand complexes and more☆503May 19, 2026Updated 3 weeks ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Apr 7, 2022Updated 4 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆59Updated this week