An automatic reaction network generator for reactive molecular dynamics simulation 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 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) You can install ReacNetGenerator with See 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)ReacNetGenerator#
Trajectory#
Filtering#
Isomers#
Network#
HTML5#
Fast#
Citation and contact#
Guide and Tutorials#
conda
:conda install reacnetgenerator -c conda-forge
reacnetgenerator -h
Awards#
Acknowledge#
Table of contents#
Indices and tables#
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