/system-bath-reaction-dynamics

Primary LanguageJupyter NotebookBSD 3-Clause "New" or "Revised" LicenseBSD-3-Clause

Reaction dynamics of a unimolecular conformational isomerization in a bath

  • Shibabrat Naik (School of Mathematics, University of Bristol)

Souce codes and scripts for studying the reaction dynamics using a system-bath model of a unimolecular conformational isomerization.

Features

  • Computing tube manifolds of the De Leon-Berne model of unimolecular conformational isomerization.

  • Obtaining reactive islands for a range of total energies and model parameters.

  • Computing Lagrangian descriptor on the $(x,p_x)$ slice in the 4D phase space of the De Leon-Berne model.

Copyright and License

(c) 2019 Shibabrat Naik. All content is under Creative Commons Attribution CC-BY 4.0, all the MATLAB and python scripts are under BSD-3 clause, and the GNU Scientific Library based C++ codes are under GNU GPL v3.0.