Master Equation based Lumping code for integrating single PESs into global kinetic schemes
Requirements:
- OpenSMOKE++ (available at https://www.opensmokepp.polimi.it/menu-download)
- python version >= 3.7 working on both windows and linux OS
Installation: read installation_instructions.txt from MEL repository, run python setup.py install
Testing:
All examples in the examples directory were already run. For each case, to run from scratch: copy just the folder "inp" and the file input_lumping.txt
from the selected folder, run MEL input_lumping.txt
Cite this work:
Pratali Maffei, L., Pelucchi, M., Cavallotti, C., Bertolino, A. and Faravelli, T., "Master equation lumping for multi-well potential energy surfaces: a bridge between ab initio based rate constants calculations and large kinetic mechanisms", Chemical Engineering Journal, 422 (2021) 129954
Contacts: luna.pratali@polimi.it