Welcome to the repository of scripts tailored for computational molecular dynamics. As you explore and utilize these tools, we strongly recommend running them within a controlled Python environment, such as Conda. This practice ensures that the necessary dependencies are managed effectively, minimizing conflicts and maintaining consistency across various projects. Each script in this collection serves a specific purpose, from data analysis to simulation preprocessing, and is designed with the scientific community in mind. Please read the descriptions carefully, follow the usage instructions, and consider backing up your data before executing any script, as this will safeguard against unintended modifications.
Do open each file in a text editor to read the comments and understand the code. Make the edits you see fit for your use case. Never run someone eles's codes blindly!
Enjoy the streamlined workflow that these scripts are intended to provide!