Repositories list

• somd2

  Public
  SOMD2: GPU accelerated free-energy perturbation engine

  Python

  •

  GNU General Public License v3.0

  •3•10•1•0•Updated Mar 29, 2026Mar 29, 2026

• loch

  Public
  GPU accelerated GCMC water sampling

  Python

  •

  GNU General Public License v3.0

  •0•10•0•0•Updated Mar 29, 2026Mar 29, 2026

• ligand_fep_workflows

  Public
  Snakemake workflows for ligand FEP

  Python

  •

  GNU General Public License v3.0

  •1•0•0•0•Updated Mar 27, 2026Mar 27, 2026

• sire

  Public
  Sire Molecular Simulations Framework

  pythoncplusplusmolecular-simulation+ 3

  pythoncplusplusmolecular-simulationqmmmbiomolecular-simulationfree-energy-calculations

  C++

  •

  GNU General Public License v3.0

  •15•64•12•0•Updated Mar 27, 2026Mar 27, 2026

• biosimspace

  Public
  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

  •19•151•12•1•Updated Mar 26, 2026Mar 26, 2026

• ghostly

  Public
  Ghost atom bonded term modifications for alchemical free energy simulations

  Python

  •

  GNU General Public License v3.0

  •1•6•0•1•Updated Mar 20, 2026Mar 20, 2026

• sire_website

  Public
  Repository used to build and host the sire website

  Python

  •1•0•0•0•Updated Mar 19, 2026Mar 19, 2026

• biosimspace_website

  Public
  Repository used to build and host the BioSimSpace website.

  Python

  •0•0•0•0•Updated Mar 12, 2026Mar 12, 2026

• biosimspace_tutorials

  Public
  A tutorials suite for BioSimSpace.

  Jupyter Notebook

  •

  GNU General Public License v3.0

  •8•36•10•1•Updated Oct 22, 2025Oct 22, 2025

• rbfe_workflow

  Public
  RBFE End-to-End workflow using BioSimSpace and sire.

  Python

  •

  GNU General Public License v3.0

  •1•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

  •85•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