This repository contains the Python version of Reaction Mechanism Generator (RMG), a tool for automatically generating chemical reaction mechanisms for modeling reaction systems including pyrolysis, combustion, atmospheric science, and more.
It also includes CanTherm, the package for calculating thermodynamics, high-pressure-limit rate coefficients, and pressure dependent rate coefficients from quantum chemical calculations. CanTherm is compatible with a variety of ab initio quantum chemistry software programs, including but not limited to Gaussian, MOPAC, QChem, and MOLPRO.
- RMG Github Repository: contains the latest source code for RMG
- RMG-database Github Repository: contains source code for the latest version of the database
You can either download the source from GitHub and compile yourself, or download the binaries from Anaconda. Please see the Download and Install page for detailed instructions.
- RMG Documentation (PDF version)
- CanTherm Documentation (PDF version)
- RMG API Reference (PDF version)
Alternatively, PDF versions of all the documentation can also be found in the documentation folder of the source code.
Please see the Contributor Guidelines for details on how to contribute to RMG-Py or RMG-database.
Please post any issues you may have to the issues page or drop in to the chat room or email [email protected] if you have questions.
- Interactive Website: Visit this site to visualize RMG-generated models, view the databases, and perform thermodynamics and kinetics searches
- Wiki: a wiki for developer notes
- Issues Page: view current issues and feature requests