Tool suite for analysing molecular dynamics trajectories using network analysis and PRS.
MD-TASK consists of a suite of Python scripts that have been developed to analyze molecular dynamics trajectories. Detailed documentation can be found on our ReadTheDocs site.
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")
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.