From 600d7a3674ac076f3ec2066e0521eaa70a042ebc Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Javier=20Gonz=C3=A1lez-Delgado?= <jgonzalezd@laas.fr>
Date: Fri, 26 Apr 2024 15:37:29 +0000
Subject: [PATCH] Update README.md

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 README.md | 12 ++++++++++++
 1 file changed, 12 insertions(+)

diff --git a/README.md b/README.md
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@@ -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. 
+
+
-- 
GitLab