An automatic reaction network generator for reactive molecular dynamics simulation.
ReacNetGenerator: an automatic reaction network generator for reactive molecular dynamic simulations, Phys. Chem. Chem. Phys., 2020, 22 (2): 683–691, doi: 10.1039/C9CP05091D
jinzhe.zeng@rutgers.edu (Jinzhe Zeng), tzhu@lps.ecnu.edu.cn (Tong Zhu)
- 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
The latest version requires Python 3.7 or later.
You can install ReacNetGenerator with conda:
conda install reacnetgenerator -c conda-forge
reacnetgenerator -hSee the guide to learn how to install and use ReacNetGenerattor. We also provide a series of tutorials to help you learn ReacNetGenerator.
- The First Prize in 2019 (the 11th Session) Shanghai Computer Application Competition for College Students
- The First Prize in 2019 (the 12th Session) Chinese Computer Design Competition for College Students
- National Natural Science Foundation of China (Grants No. 91641116)
- National Innovation and Entrepreneurship Training Program for Undergraduate (201910269080)
- ECNU Multifunctional Platform for Innovation (No. 001)