ReacNetGenerator#
An automatic reaction network generator for reactive molecular dynamics simulation
Trajectory#
Processing of MD trajectory containing atomic coordinates or bond orders
Filtering#
Hidden Markov Model (HMM) based noise filtering
Isomers#
Isomers identifying accoarding to SMILES
Network#
Generation of reaction network for visualization using force-directed algorithm
HTML5#
Showing an interactive web page
Fast#
Parallel computing and performance optimization
Citation and contact#
- ZCC+20
Jinzhe Zeng, Liqun Cao, Chih-Hao Chin, Haisheng Ren, John Z. H. Zhang, and Tong Zhu. ReacNetGenerator: an automatic reaction network generator for reactive molecular dynamics simulations. Phys. Chem. Chem. Phys., 22(2):683–691, 2020. doi:10.1039/C9CP05091D.
jinzhe.zeng@rutgers.edu (Jinzhe Zeng), tzhu@lps.ecnu.edu.cn (Tong Zhu)
Guide and Tutorials#
You can install ReacNetGenerator with conda:
conda install reacnetgenerator -c conda-forge
reacnetgenerator -h
See the guide to learn how to install and use ReacNetGenerattor. We also provide a series of tutorials to help you learn ReacNetGenerator.
Awards#
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
Acknowledge#
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)