Welcome to the Universal LigParGen Container repository! This project provides a ready-to-use, platform-independent container for the LigParGen tool, making it accessible and easy to use across various computational environments.

LigParGen, developed by the Jorgensen group, is a powerful tool for generating force fields and molecular models for organic ligands. However, setting up and configuring LigParGen can be a challenge due to its dependencies and environment requirements. Our container solution addresses these challenges, offering a seamless LigParGen experience.

Cross-Platform Compatibility: Run LigParGen on any system that supports containerization technology, including Linux, macOS, and Windows, without worrying about underlying dependencies. Pre-configured Environment: The container comes with all necessary dependencies and libraries pre-installed, ensuring consistent performance across different setups. Easy to Use: Get started with LigParGen with minimal setup. Perfect for both beginners in computational chemistry and experienced researchers. Reproducible Results: The containerized environment ensures that you get consistent results, independent of the host system configuration.

1. Install Singularity

   conda install -c conda-forge singularity

2. Seek for the BOSS5.0 from Prof. Jorgensen ([email protected])
3. download the ligpargen-container.sif to your computer

   git clone

4. use example

   singularity exec --bind /home/tanshendong/soft/boss:/home/tanshendong/boss  ligpargen-container.sif ligparge 'c1ccc(cc1)O' -n phenol -cgen CM1A-LBCC