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ReacNetGenerator#

An automatic reaction network generator for reactive molecular dynamics simulation

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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

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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)

Table of contents#

Indices and tables#