Software

RMG: Reaction Mechanism Generator

RMG is an automatic chemical reaction mechanism generator that constructs kinetic models composed of elementary chemical reaction steps using a general understanding of how molecules react.

CanTherm

CanTherm is a tool for computing the thermodynamic properties of chemical species and high-pressure-limit rate coefficients for chemical reactions using the results of a quantum chemistry calculation. Thermodynamic properties are computed using the rigid rotor-harmonic oscillator approximation with optional corrections for hindered internal rotors. Kinetic parameters are computed using canonical transition state theory with optional tunneling correction.

RPMDrate: Ring Polymer Molecular Dynamics

RPMDrate is a free, open-source software package for using ring polymer molecular dynamics (RPMD) simulations to compute the bimolecular reaction rate coefficients for thermally activated processes in the gas phase.

GDOC

GDOC is an open source software library for global optimization of problems with ordinary differential equations (ODEs) embedded.

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