KinBot: Automated reaction pathway search for gas-phase molecules with C, H, O and S atoms
Description
This repository contains the KinBot code version 2.0, a tool for automatically searching for reactions on the potential energy surface.
How to Install
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
How to Run
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.
Documentation
See the manual in the docs/ directory.
List of files in this project
See the manual in the docs/ directory to see the list of files and their role in the KinBot project.
Authors
- Judit Zador (jzador@sandia.gov)
- Ruben Van de Vijver (vandevijver.ruben@gmail.com)
