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    19 repositories

    • somd2

      Public
      SOMD2: GPU accelerated free-energy perturbation engine
      Python
      •
      GNU General Public License v3.0
      •3•10•1•0•Updated Dec 16, 2025Dec 16, 2025

    • sire

      Public
      Sire Molecular Simulations Framework
      pythoncplusplusmolecular-simulationqmmmbiomolecular-simulationfree-energy-calculations
      C++
      •
      GNU General Public License v3.0
      •15•62•14•0•Updated Dec 16, 2025Dec 16, 2025

    • biosimspace

      Public
      An interoperable Python framework for biomolecular simulation.
      reproducible-researchmolecular-dynamicscomputational-biologyinteroperabilitycomputational-chemistrymolecular-simulationcomputational-physicsdrug-discoveryreproducibilitybiomolecular-simulation
      Python
      •
      GNU General Public License v3.0
      •19•139•12•1•Updated Dec 16, 2025Dec 16, 2025

    • loch

      Public
      CUDA accelerated GCMC water sampling
      Python
      •
      GNU General Public License v3.0
      •0•6•0•0•Updated Dec 15, 2025Dec 15, 2025

    • ghostly

      Public
      Ghost atom bonded term modifications for alchemical free energy simulations
      Python
      •
      GNU General Public License v3.0
      •1•4•0•0•Updated Dec 2, 2025Dec 2, 2025

    • biosimspace_website

      Public
      Repository used to build and host the BioSimSpace website.
      Python
      •0•0•0•0•Updated Nov 10, 2025Nov 10, 2025

    • biosimspace_tutorials

      Public
      A tutorials suite for BioSimSpace.
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •7•31•10•1•Updated Oct 22, 2025Oct 22, 2025

    • sire_website

      Public
      Repository used to build and host the sire website
      Python
      •1•0•0•0•Updated Oct 12, 2025Oct 12, 2025

    • rbfe_workflow

      Public
      RBFE End-to-End workflow using BioSimSpace and sire.
      Python
      •
      GNU General Public License v3.0
      •0•1•0•0•Updated Oct 10, 2025Oct 10, 2025

    • nqcc-hackathon-2025

      Public
      Code for OpenBioSim's use case for the NQCC 2025 Hackathon
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •0•3•0•0•Updated Jul 23, 2025Jul 23, 2025

    • containers

      Public
      Repository for the files used to create all of the OpenBioSim containers
      Shell
      •0•0•0•0•Updated Nov 21, 2024Nov 21, 2024

    • sire_bigtests

      Public
      The collection of larger integration test for sire. These are run before release, rather than run on every commit.
      Python
      •0•0•0•0•Updated Oct 22, 2024Oct 22, 2024

    • psi4-isambard

      Public
      Conda recipe for building a patched version of Psi4 on Isambard AI.
      Shell
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•0•0•Updated Aug 8, 2024Aug 8, 2024

    • kcombu_bss

      Public
      Fork of the kcombu (BSD) program, aiming to make this easier to install on the range of platforms supported by BioSimSpace
      C
      •
      Other
      •3•0•0•0•Updated Jul 23, 2024Jul 23, 2024

    • biosimspace_bigtests

      Public
      The collection of larger integration test for BioSimSpace. These are run against each release to validate benchmarks for various types of simulation.
      Python
      •0•0•0•1•Updated Apr 18, 2024Apr 18, 2024

    • somd2_examples

      Public
      1•1•0•0•Updated 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
      •0•0•0•0•Updated Oct 13, 2023Oct 13, 2023

    • openmmtools

      Public
      A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
      Python
      •
      MIT License
      •86•1•0•0•Updated Jun 26, 2023Jun 26, 2023

    • openbiosetup

      Public archive
      Tools for biomolecular simulation preparation pipeline construction
      Python
      •
      MIT License
      •0•2•13•0•Updated Apr 4, 2017Apr 4, 2017