An automatic reaction network generator for reactive molecular dynamics simulation

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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


Showing an interactive web page


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

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)