Repositories list

• somd2

  Public

  OpenBioSim/somd2’s past year of commit activity
  GPU accelerated free-energy perturbation engine

  Python

  •

  GNU General Public License v3.0

  •33 forks•1414 stars•00 issues•00 pull requests•Updated Oct 13, 2026Oct 13, 2026

• sire

  Public

  OpenBioSim/sire’s past year of commit activity
  Sire Molecular Simulations Framework

  pythoncplusplusmolecular-simulation+ 3

  pythoncplusplusmolecular-simulationqmmmbiomolecular-simulationfree-energy-calculations

  C++

  •

  GNU General Public License v3.0

  •1616 forks•6969 stars•77 issues•00 pull requests•Updated Oct 13, 2026Oct 13, 2026

• biosimspace

  Public

  OpenBioSim/biosimspace’s past year of commit activity
  An interoperable Python framework for biomolecular simulation.

  reproducible-researchmolecular-dynamicscomputational-biology+ 8

  reproducible-researchmolecular-dynamicscomputational-biologyinteroperabilitycomputational-chemistrymolecular-simulationcomputational-physicsdrug-discoveryreproducibilitybiomolecular-simulation+ 1

  Python

  •

  GNU General Public License v3.0

  •2222 forks•173173 stars•1919 issues•11 pull request•Updated Oct 9, 2026Oct 9, 2026

• sire_website

  Public

  OpenBioSim/sire_website’s past year of commit activity
  Repository used to build and host the sire website

  Python

  •11 fork•00 stars•00 issues•00 pull requests•Updated Oct 8, 2026Oct 8, 2026

• loch

  Public

  OpenBioSim/loch’s past year of commit activity
  GPU accelerated GCMC water sampling

  Python

  •

  GNU General Public License v3.0

  •11 fork•1010 stars•00 issues•00 pull requests•Updated Sep 28, 2026Sep 28, 2026

• ghostly

  Public

  OpenBioSim/ghostly’s past year of commit activity
  Ghost atom bonded term modifications for alchemical free energy simulations

  Python

  •

  GNU General Public License v3.0

  •11 fork•88 stars•00 issues•00 pull requests•Updated Sep 17, 2026Sep 17, 2026

• biosimspace_website

  Public

  OpenBioSim/biosimspace_website’s past year of commit activity
  Repository used to build and host the BioSimSpace website.

  Python

  •00 forks•00 stars•00 issues•00 pull requests•Updated Sep 15, 2026Sep 15, 2026

• ligand_fep_workflows

  Public

  OpenBioSim/ligand_fep_workflows’s past year of commit activity
  Snakemake workflows for ligand FEP

  Python

  •

  GNU General Public License v3.0

  •22 forks•11 star•00 issues•00 pull requests•Updated Sep 14, 2026Sep 14, 2026

• somd2_examples

  Public

  OpenBioSim/somd2_examples’s past year of commit activity
  Jupyter Notebook

  •11 fork•22 stars•00 issues•00 pull requests•Updated Jul 9, 2026Jul 9, 2026

• biosimspace_tutorials

  Public

  OpenBioSim/biosimspace_tutorials’s past year of commit activity
  A tutorials suite for BioSimSpace.

  Jupyter Notebook

  •

  GNU General Public License v3.0

  •88 forks•3737 stars•1010 issues•11 pull request•Updated Oct 22, 2025Oct 22, 2025

• rbfe_workflow

  Public

  OpenBioSim/rbfe_workflow’s past year of commit activity
  RBFE End-to-End workflow using BioSimSpace and sire.

  Python

  •

  GNU General Public License v3.0

  •11 fork•11 star•00 issues•00 pull requests•Updated Oct 10, 2025Oct 10, 2025

• nqcc-hackathon-2025

  Public

  OpenBioSim/nqcc-hackathon-2025’s past year of commit activity
  Code for OpenBioSim's use case for the NQCC 2025 Hackathon

  Jupyter Notebook

  •

  GNU General Public License v3.0

  •00 forks•33 stars•00 issues•00 pull requests•Updated Jul 23, 2025Jul 23, 2025

• containers

  Public

  OpenBioSim/containers’s past year of commit activity
  Repository for the files used to create all of the OpenBioSim containers

  Shell

  •00 forks•00 stars•00 issues•00 pull requests•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

  •00 forks•00 stars•00 issues•00 pull requests•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

  •00 forks•00 stars•00 issues•00 pull requests•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

  •33 forks•00 stars•00 issues•00 pull requests•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

  •00 forks•00 stars•00 issues•11 pull request•Updated Apr 18, 2024Apr 18, 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

  •00 forks•00 stars•00 issues•00 pull requests•Updated Oct 13, 2023Oct 13, 2023

• openmmtools

  Public
  A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

  Python

  •

  MIT License

  •8888 forks•11 star•00 issues•00 pull requests•Updated Jun 26, 2023Jun 26, 2023

• openbiosetup

  Public archive
  Tools for biomolecular simulation preparation pipeline construction

  Python

  •

  MIT License

  •00 forks•22 stars•1313 issues•00 pull requests•Updated Apr 4, 2017Apr 4, 2017