by Hannah Pollak, Matteo Degiacomi, Valentina Erastova, University of Edinburgh, 2023

Quick start:

This package requires python version >=3.9 and pipx, and it also uses some of the functionality of Gromacs.

Install ClayCode:

gh repo clone Erastova-group/ClayCode
cd ClayCode
bash install.sh

Example usage:

ClayCode builder -f path/to/input_NAu-1-fe.yaml

Docs and Examples:

Please see ClayCode website claycode.readthedocs.io/en/latest for the Manual and Tutorials.

A workshop material, part of the Molecular Modeling in Clay Science Meeting (16th - 17th May 2024, Edinburgh), is available at ClayCode Workshop Repo

Future Development and Contribution:

Found a bug? or have a question? Raise an issue.

Dreaming of a new functionality? Let us know via issues, label:enhancement.

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 how to contribute here. We can only make this together!

Cite as:

Hannah Pollak, Matteo T. Degiacomi, Valentina Erastova. "Modelling realistic clay systems with ClayCode." arXiv preprint arXiv:2407.18882 (2024).