CodeEntropy#
CodeEntropy
Entropy of macromolecular systems from MD simulations
This code is a complete and generally applicable set of tools for computing entropy of macromolecular systems from the forces sampled in a MD simulation.
Quick start#
pip install CodeEntropy
conda install -c conda-forge -c ccpbiosim codeentropy
CodeEntropy --help
Explore the documentation#
🚀 Getting Started
Install CodeEntropy and run the examples.
📖 API
Reference for the CodeEntropy package.
🔬 Science
The Multiscale Cell Correlation theory behind the method.
❓ FAQ
Answers to common warnings and questions.
👩💻 Developer Guide
Setting up a development environment and contributing.