GROMACS Plugin for AiiDA

The GROMACS plugin for AiiDA aims to enable the capture and sharing of the full provenance of data when parameterising and running molecular dynamics simulations.

This resource is part of the BioSim (Biomolecular Simulations) Data Resources resource theme.

How to Access

Resource landing page
aiida-gromacs on PyPI

Further Information

aiida-gromacs documentation

Creators

James Gebbie-Rayet & Jas Kalayan

Guidance

Cloud Based Jupyter aiida-gromacs Demo/Training
Tutorials with pre-loaded user environments for using aiida-gromacs to produce provenance workflows for biomolecular simulations ( "Lysozyme MD simulation with aiida-gromacs" and "GPCR coarse-grained simulation setup with aiida-gromacs").

Linked Resources

BioSimDB (Biomolecular Simulations Database)

Publisher

PSDI

Access

Open Access

License

MIT

Contact

http://github.com/ccpbiosim/aiida-gromacs/issues

Citation

Please cite: James Gebbie-Rayet and Jas Kalayan. GROMACS Plugin for AiiDA. Online. Version 2.0.8. 23 May 2024. Available from: https://resources.psdi.ac.uk/tool/772d0dc0-e082-44ef-a450-fa674c775e68. [accessed YYYY-MM-DD].