From ed3b29ba7971bba611cc3112cf6c620734a309d3 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Javier=20Gonz=C3=A1lez-Delgado?= <jgonzalezd@laas.fr> Date: Fri, 26 Apr 2024 16:24:04 +0000 Subject: [PATCH] Update README.md --- README.md | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/README.md b/README.md index 7d2eb42..c710405 100644 --- a/README.md +++ b/README.md @@ -38,7 +38,7 @@ 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/methods/analysis/WARIO/-/issues) or [contact us](mailto:javier.gonzalez-delgado@math.univ-toulouse.fr). +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/methods/analysis/WARIO/-/issues) or [contact us](mailto:javier.gonzalezdelgado@mcgill.ca). ## DEMO (data example) @@ -75,3 +75,6 @@ By setting the clustering precision at the default level (i.e. minimum cluster s Each cluster can be complementary described by the average DSSP propensities of its conformations. The corresponding plots are available [here](https://gitlab.laas.fr/moma/methods/analysis/WARIO/-/tree/main/wario/demo). +## Large ensembles + +The current implementation of WARIO can be run in a normal desktop computer for ensembles with $nL\lessapprox 3\cdot 10^7$. Limitations are mainly due to memory constraints. We are currently working on a more efficient implementation for large ensembles, that can be run in remote servers for larger ensembles. Until it is released, we can [provide guidance](mailto:javier.gonzalezdelgado@mcgill.ca) on how to more efficiently run the current code in limiting settings $nL\approx 3-4\cdot 10^7$. -- GitLab