From aaf552acf85bad091cd852f0af615d9f4c4d3cd5 Mon Sep 17 00:00:00 2001 From: Mazen Ahmad Date: Mon, 25 Oct 2021 13:40:55 +0200 Subject: [PATCH] Update README.md --- README.md | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/README.md b/README.md index dba824f..ae398df 100644 --- a/README.md +++ b/README.md @@ -5,7 +5,7 @@ This is the source code of the computational tools to perform RPCA of the confor Ahmad, M.; Helms, V.; Kalinina, O. V.; Lengauer, T. [Relative Principle Components Analysis: Application to Analyzing Biomolecular Conformational Changes.](https://doi.org/10.1021/acs.jctc.8b01074) J. Chem. Theory Comput. 2019 , doi:10.1021/acs.jctc.8b01074. ### Installing #### Prerequisites: -**GROMACS-4.6.5**: The tools use few functions from Gromacs-4.6.5 and have to be linked to its library. See the [installation guide of Gromacs-4.6](http://www.gromacs.org/Documentation/Installation_Instructions_4.6). +**GROMACS-4.6.5**: The tools use few functions from Gromacs-4.6.5 and have to be linked to its library. See the [installation guide of Gromacs-4.6](https://www.gromacs.org/Documentation_of_outdated_versions/Installation_Instructions_4.6). To install GROMACS-4.6.5 in the folder /usr/local: ``` cd /usr/local && mkdir gromacs && wget ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.6.5.tar.gz \ @@ -17,6 +17,10 @@ cd /usr/local && mkdir gromacs && wget ftp://ftp.gromacs.org/pub/gromacs/gromacs **LAPACK and BLAS** Please make sure to modify the Makefile to include the path to the header files of Gromacs and the header file of cblas. +A simple way to install BLAS and LAPACK libraries on Ubuntu: +``` +sudo apt-get update -y && sudo apt-get install libatlas-base-dev +``` The tools g_RPCA g_GPA g_sdiag g_rpcana will be compiled using the command ``` make all