README.md

MD-TASK

A suite of Python scripts that have been developed to analyze molecular dynamics trajectories. Detailed documentation on how to install and use MD-TASK can be found on our ReadTheDocs site.

Installation

Download the project:

git clone https://github.com/RUBi-ZA/MD-TASK.git
cd MD-TASK

Install dependencies and set up Python virtual environment:

sudo apt-get install virtualenvwrapper python-dev libblas-dev liblapack-dev libatlas-base-dev gfortran libpng-dev libfreetype6-dev python-tk r-base
sh install.sh

Install igraph package for R:

R
> install.packages("igraph")

Usage

The scripts are located in the root directory of the project. To run the scripts, ensure that the virtual environment is activated. For more info, find detailed documentation here.