Skip to content
Change the repository type filter

All

    Repositories list

    • protocols and compute service for using alchemiscale with Folding@Home
      Python
      MIT License
      0293Updated Dec 24, 2024Dec 24, 2024
    • kartograf

      Public
      This package contains tools for setting up hybrid-topology FE calculations
      Python
      MIT License
      326142Updated Dec 20, 2024Dec 20, 2024
    • openfe

      Public
      The Open Free Energy toolkit
      Python
      MIT License
      2114818818Updated Dec 20, 2024Dec 20, 2024
    • gufe

      Public
      grand unified free energy by OpenFE
      Python
      MIT License
      9348614Updated Dec 18, 2024Dec 18, 2024
    • Repository for the 2024 OpenFE industry benchmark efforts
      Python
      MIT License
      191320Updated Dec 17, 2024Dec 17, 2024
    • .github

      Public
      Default OpenFE community files
      MIT License
      0000Updated Dec 16, 2024Dec 16, 2024
    • HTML
      21142Updated Dec 13, 2024Dec 13, 2024
    • a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home
      Python
      Other
      8246912Updated Dec 10, 2024Dec 10, 2024
    • deployment versioning and artifact generation for alchemiscale.org alchemiscale instances
      Dockerfile
      MIT License
      0020Updated Dec 5, 2024Dec 5, 2024
    • konnektor

      Public
      Algorithms for various Network Layouts and Tooling for planning FE Calculations
      Jupyter Notebook
      MIT License
      416203Updated Dec 4, 2024Dec 4, 2024
    • cinnabar

      Public
      Package for consistent reporting of relative free energy results
      Python
      MIT License
      1337457Updated Dec 4, 2024Dec 4, 2024
    • Notebooks demonstrating how to do simple tasks related to free energy calculations.
      Jupyter Notebook
      MIT License
      540353Updated Dec 4, 2024Dec 4, 2024
    • Python
      MIT License
      17243Updated Dec 3, 2024Dec 3, 2024
    • feflow

      Public
      Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits
      Python
      MIT License
      113423Updated Dec 2, 2024Dec 2, 2024
    • Lomap

      Public
      Alchemical mutation scoring map
      Python
      MIT License
      1133130Updated Nov 25, 2024Nov 25, 2024
    • Python
      MIT License
      0001Updated Nov 20, 2024Nov 20, 2024
    • Sphinx theme for Open Free Energy software based on the PyData theme.
      SCSS
      MIT License
      0100Updated Oct 31, 2024Oct 31, 2024
    • source files and deployment automation for the alchemiscale.org static site
      CSS
      0000Updated Oct 22, 2024Oct 22, 2024
    • Gromacs-based protocols for Open Free Energy
      Python
      MIT License
      01202Updated Oct 18, 2024Oct 18, 2024
    • pontibus

      Public
      Experimental OpenFE Protocols for Force Field Evaluation
      Python
      MIT License
      00210Updated Oct 5, 2024Oct 5, 2024
    • A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
      Python
      MIT License
      80200Updated Oct 1, 2024Oct 1, 2024
    • Protein-Ligand Benchmark Dataset for Free Energy Calculations
      Python
      MIT License
      15130Updated Jul 1, 2024Jul 1, 2024
    • Materials and assets for the 2024 OMSF workshop
      MIT License
      0500Updated May 16, 2024May 16, 2024
    • experimental toybox
      Python
      MIT License
      1321Updated Apr 18, 2024Apr 18, 2024
    • pdbinf

      Public
      Python
      MIT License
      0720Updated Mar 23, 2024Mar 23, 2024
    • Jupyter Notebook
      MIT License
      18331Updated Dec 21, 2023Dec 21, 2023
    • Validation benchmark sets for free energy calculations
      Jupyter Notebook
      MIT License
      0000Updated Nov 2, 2023Nov 2, 2023
    • exorcist

      Public
      Daemonless campaign-scale simulation orchestration
      Python
      MIT License
      0094Updated Oct 5, 2023Oct 5, 2023
    • Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
      Python
      MIT License
      8000Updated Sep 14, 2023Sep 14, 2023
    • The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
      Jupyter Notebook
      MIT License
      93100Updated Jul 17, 2023Jul 17, 2023