MD Analysis Toolkit

A toolkit for analyzing molecular dynamics trajectories with standardized coordinate handling and efficient analysis tools.

Features

• Standardized trajectory and coordinate handling for LAMMPS dump files
• Efficient on-the-fly analysis during trajectory reading
• Independent analysis modules for various properties
• Framework for parallelized analysis on HPC environments

Installation

# Clone the repository
git clone https://github.com/YOUR-USERNAME/md-analysis-toolkit.git
cd md-analysis-toolkit

# Create and activate the conda environment
conda env create -f environment.yml
conda activate md-toolkit

# Install in development mode
pip install -e .