Pinned Repositories
biosimspace
An interoperable Python framework for biomolecular simulation.
biosimspace_tutorials
A tutorials suite for BioSimSpace.
containers
Repository for the files used to create all of the OpenBioSim containers
openbiosetup
Tools for biomolecular simulation preparation pipeline construction
openmmtools
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
psi4-isambard
Conda recipe for building a patched version of Psi4 on Isambard AI.
sire
Sire Molecular Simulations Framework
sire_website
Repository used to build and host the sire website
somd2
SOMD2 molecular dynamics for free energy calculations
somd2_examples
The OpenBioSim Community Interest Company's Repositories
OpenBioSim/biosimspace
An interoperable Python framework for biomolecular simulation.
OpenBioSim/sire
Sire Molecular Simulations Framework
OpenBioSim/biosimspace_tutorials
A tutorials suite for BioSimSpace.
OpenBioSim/somd2
SOMD2 molecular dynamics for free energy calculations
OpenBioSim/openbiosetup
Tools for biomolecular simulation preparation pipeline construction
OpenBioSim/openmmtools
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
OpenBioSim/somd2_examples
OpenBioSim/biosimspace_bigtests
The collection of larger integration test for BioSimSpace. These are run against each release to validate benchmarks for various types of simulation.
OpenBioSim/biosimspace_website
Repository used to build and host the BioSimSpace website.
OpenBioSim/containers
Repository for the files used to create all of the OpenBioSim containers
OpenBioSim/kcombu_bss
Fork of the kcombu (BSD) program, aiming to make this easier to install on the range of platforms supported by BioSimSpace
OpenBioSim/psi4-isambard
Conda recipe for building a patched version of Psi4 on Isambard AI.
OpenBioSim/sire_bigtests
The collection of larger integration test for sire. These are run before release, rather than run on every commit.
OpenBioSim/sire_website
Repository used to build and host the sire website
OpenBioSim/posts
Repository for the notebooks and other material used for creating posts and blog entries for openbiosim.org