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
ReacNetGenerator: an automatic reaction network generator for reactive molecular dynamic simulations, Phys. Chem. Chem. Phys., 2020, 22 (2): 683–691, doi: 10.1039/C9CP05091D (opens new window)
[email protected] (Jinzhe Zeng), [email protected] (Tong Zhu)
# Guide and Tutorial
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)