Installation

PyRod was tested on Linux only!

Clone this repository

Open a new terminal and clone this repository

git clone https://github.com/schallerdavid/pyrod.git ~/pyrod

Install dependencies

PyRod is written in python 3.8 and uses MDAnalysis (>= 0.19.0, is shipped with NumPy and SciPy), NumPy and SciPy. NGLView (>=1.1.8) can be used to visualize dmifs. All dependencies can be easily installed using pip:

pip3 install --upgrade MDAnalysis

pip3 install --upgrade nglview

or

python3 -m pip install --upgrade MDAnalysis

python3 -m pip install --upgrade nglview (optional)

You can also use conda to install all dependencies:

conda config --add conda-forge

`conda create -n pyrod mdanalysis python=3.8

or

`conda create -n pyrod mdanalysis nglview python=3.8

Create alias for your bash

echo 'alias pyrod="python3 ~/pyrod/pyrod.py"' >> ~/.bashrc