Installation Guide

Conda Installation

The easiest way to install LNB-MDT is through the Conda environment manager:

conda config --add channels conda-forge
conda create -n LNB-MDT -c conda-forge python=3.11
conda activate LNB-MDT
git clone https://github.com/xinyuren-bio/LNB-MDT.git
cd LNB-MDT
pip install -r requirements.txt

This will install LNB-MDT and all its dependencies in a new virtual environment.

If you don’t have Conda installed yet, we recommend downloading and installing Miniconda, which is the lightweight version of Conda.

PyPI Installation

You can also install LNB-MDT from the Python Package Index:

pip install lnb-mdt

Or install the development version:

pip install https://github.com/xinyuren-bio/LNB-MDT/archive/main.zip

Dependencies

LNB-MDT uses MDAnalysis for all analysis calculations and NumPy for numerical computations.

As mentioned above, the easiest way to install these packages along with LNB-MDT is using Conda. However, you can also install MDAnalysis and NumPy using pip or from source.

System Requirements

  • Windows: Windows 10/11 (64-bit)

  • macOS: macOS 10.15 (Catalina) or later

  • Linux: Ubuntu 18.04+, CentOS 7+, or other mainstream distributions

Installation Complete

Congratulations! You have successfully installed LNB-MDT. You can now start using this powerful molecular dynamics analysis toolbox.

Next step: Check out Quick Start Guide to learn the basics.