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Description:
reacnetgenerator 1.6.13
ReacNetGenerator
An automatic reaction network generator for reactive molecular dynamics simulation.
ReacNetGenerator: an automatic reaction network generator for reactive molecular dynamic simulations, Phys. Chem. Chem. Phys., 2020, 22 (2): 683–691, doi: 10.1039/C9CP05091D
jinzhe.zeng@rutgers.edu (Jinzhe Zeng), tzhu@lps.ecnu.edu.cn (Tong Zhu)
Features
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
Parallel computing
Guide and Tutorial
The latest version requires Python 3.7 or later.
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)
License
For personal and professional use. You cannot resell or redistribute these repositories in their original state.
Files:
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