ClayCode generates clay mineral structures based upon their natural partially occupied unit cell compositions and assigns ClayFF force field parameters, generating all the input files ready for simulation with Gromacs software.

The ClayCode User Guide provides an overview on how use the package, with comprehensive information on the input and output files. For installing ClayCode and its dependencies see the Installation Guide. There are also practical step-by-step Tutorials using various clay types as examples. More detailed technical documentation is supplied for developers.

Source Code

The source code is available on GitHub.

Report bugs and give suggestions for future improvements and new features via an issue.

Have you added new functionality to the code, or assigned new clay unit cells? Please share with the wider community by forking this project and submitting a pull request. Learn more on how to contribute here.

Citing ClayCode

ClayCode is developed by Hannah Pollak, Matteo Degiacomi and Valentina Erastova, University of Edinburgh, 2023.

ClayCode is published under the MIT License.

Please CITE us: HP, MTD, VE “ClayCode: setting up clay structures from simulation in Gromacs”, DOI: XXX