This repository contains the KinBot code version 2.0, a tool for automatically searching for reactions on the potential energy surface.
Make sure all dependencies are correctly installed (see the manual in the docs/ directory for a list of dependencies).
Clone the project on your machine and go into the KinBot/ directory. Run the following:
python setup.py build
python setup.py install
To run KinBot (which will only explore one well), make an input file (e.g. input.json) and run:
kinbot input.json
To run a full PES search, make an input file (e.g. input.json) and run:
pes input.json
You can find additional command line arguments in the manual.
See the manual in the docs/ directory.
See the manual in the docs/ directory to see the list of files and their role in the KinBot project.
- Judit Zador ([email protected])
- Ruben Van de Vijver ([email protected])