The OpenBioSim Community Interest Company's repositories
biosimspace
An interoperable Python framework for biomolecular simulation.
biosimspace_tutorials
A tutorials suite for BioSimSpace.
nqcc-hackathon-2025
Code for OpenBioSim's use case for the NQCC 2025 Hackathon
openbiosetup
Tools for biomolecular simulation preparation pipeline construction
openmmtools
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
biosimspace_bigtests
The collection of larger integration test for BioSimSpace. These are run against each release to validate benchmarks for various types of simulation.
biosimspace_website
Repository used to build and host the BioSimSpace website.
containers
Repository for the files used to create all of the OpenBioSim containers
kcombu_bss
Fork of the kcombu (BSD) program, aiming to make this easier to install on the range of platforms supported by BioSimSpace
psi4-isambard
Conda recipe for building a patched version of Psi4 on Isambard AI.
sire_bigtests
The collection of larger integration test for sire. These are run before release, rather than run on every commit.
sire_website
Repository used to build and host the sire website