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    • somd2

      Public
      SOMD2: GPU accelerated free-energy perturbation engine
      Python
      GNU General Public License v3.0
      31010Updated Mar 6, 2026Mar 6, 2026
    • sire

      Public
      Sire Molecular Simulations Framework
      C++
      GNU General Public License v3.0
      1564110Updated Mar 6, 2026Mar 6, 2026
    • Snakemake workflows for ligand FEP
      Python
      GNU General Public License v3.0
      1000Updated Mar 6, 2026Mar 6, 2026
    • ghostly

      Public
      Ghost atom bonded term modifications for alchemical free energy simulations
      Python
      GNU General Public License v3.0
      1611Updated Mar 6, 2026Mar 6, 2026
    • loch

      Public
      GPU accelerated GCMC water sampling
      Python
      GNU General Public License v3.0
      01000Updated Mar 5, 2026Mar 5, 2026
    • Repository used to build and host the sire website
      Python
      1000Updated Mar 2, 2026Mar 2, 2026
    • Repository used to build and host the BioSimSpace website.
      Python
      0000Updated Feb 24, 2026Feb 24, 2026
    • A tutorials suite for BioSimSpace.
      Jupyter Notebook
      GNU General Public License v3.0
      835101Updated Oct 22, 2025Oct 22, 2025
    • RBFE End-to-End workflow using BioSimSpace and sire.
      Python
      GNU General Public License v3.0
      1100Updated Oct 10, 2025Oct 10, 2025
    • Code for OpenBioSim's use case for the NQCC 2025 Hackathon
      Jupyter Notebook
      GNU General Public License v3.0
      0300Updated Jul 23, 2025Jul 23, 2025
    • Repository for the files used to create all of the OpenBioSim containers
      Shell
      0000Updated Nov 21, 2024Nov 21, 2024
    • The collection of larger integration test for sire. These are run before release, rather than run on every commit.
      Python
      0000Updated Oct 22, 2024Oct 22, 2024
    • Conda recipe for building a patched version of Psi4 on Isambard AI.
      Shell
      BSD 3-Clause "New" or "Revised" License
      0000Updated Aug 8, 2024Aug 8, 2024
    • Fork of the kcombu (BSD) program, aiming to make this easier to install on the range of platforms supported by BioSimSpace
      C
      Other
      3000Updated Jul 23, 2024Jul 23, 2024
    • The collection of larger integration test for BioSimSpace. These are run against each release to validate benchmarks for various types of simulation.
      Python
      0001Updated Apr 18, 2024Apr 18, 2024
    • 1100Updated Mar 26, 2024Mar 26, 2024
    • posts

      Public
      Repository for the notebooks and other material used for creating posts and blog entries for openbiosim.org
      Jupyter Notebook
      GNU General Public License v3.0
      0000Updated Oct 13, 2023Oct 13, 2023
    • A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
      Python
      MIT License
      85100Updated Jun 26, 2023Jun 26, 2023
    • openbiosetup

      Public archive
      Tools for biomolecular simulation preparation pipeline construction
      Python
      MIT License
      02130Updated Apr 4, 2017Apr 4, 2017