An automatic reaction network generator for reactive molecular dynamics simulation
ReacNetGenerator
ReacNetGenerator: an automatic reaction network generator for reactive molecular dynamic simulations, Phys. Chem. Chem. Phys., 2020, 22 (2): 683–691, doi: 10.1039/C9CP05091D
[email protected] (Jinzhe Zeng), [email protected] (Tong Zhu)
Features
- Processing of MD trajectory containing atomic coordinates or bond orders
- Hidden Markov Model (HMM) based noise filtering
- Isomers identifying accoarding to SMILES
- Generation of reaction network for visualization using force-directed algorithm
- Parallel computing
Guide and Tutorial
You can install ReacNetGenerator with pip:
pip install reacnetgenerator
reacnetgenerator -h
See the guide to learn how to install and use ReacNetGenerattor. We also provide a series of tutorials to help you