diff --git a/README.md b/README.md index 388aff3f7dfeff9c7ae23fa505c16cf415227986..2bdc9032071d0dd7682d3dd968ae2f85e2528c5a 100644 --- a/README.md +++ b/README.md @@ -39,3 +39,15 @@ wario-notebooks opens the ready-to-use jupyter notebook. The installation procedure works correctly with recent versions of Linux (Ubuntu 20.04 and 22.04) and MacOS (Sonoma 14.4.1) operating systems. Typical install time on a normal desktop computer is around 5 minutes. If you encounter any trouble to install WARIO, please file an [issue](https://gitlab.laas.fr/moma/WARIO/-/issues) or [contact us](mailto:javier.gonzalez-delgado@math.univ-toulouse.fr). + +## DEMO (data example) + +WARIO can be tested on the MD simulation of the P113 protein ensemble included [here](https://gitlab.laas.fr/moma/WARIO/-/blob/main/wario/P113). This dataset contains $n=100001$ conformations for a sequence of length $L=13$. To run WARIO on the P113 ensemble, the user can uncomment the lines + +``` +#ensemble_folder = "/".join([path_to_notebook,'P113']) # Path to the folder containing trajectory files +#ensemble_name = "P113" # Name the ensemble +``` +in the second code cell of the [contact_clustering](https://gitlab.laas.fr/moma/WARIO/-/blob/main/wario/contact_clustering.ipynb) notebook, and proceed following the usual guidelines. Then, results will be automatically saved in the [P113 folder](https://gitlab.laas.fr/moma/WARIO/-/blob/main/wario/P113). The typical running time for this data example is around 30 minutes in a normal desktop computer using 5 threads. + +