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

1. Download the project:

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

2. Create and activate the mdtask environment

You can either run:

conda create -n md-task pandas conda-forge::matplotlib conda-forge::natsort anaconda::networkx conda-forge::mdtraj
conda activate md-task

or you can use the provided YAML file:

conda env create -f md-task.yml
conda activate md-task

Usage

The scripts are located in the root directory of the project. To run the scripts, ensure that the conda virtual environment is activated. For more information, please refer to the detailed documentation here.