ReacNetGenerator: An automatic reaction network generator for reactive molecular dynamics simulation.

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  • License: GNU Lesser General Public License v3 (LGPLv3) (GNU LESSER GENERAL PUBLIC LICENSE Version 3, 29 June 2007 Copyright (C) 2007 Free Software Foundati...)
  • Author: Jinzhe Zeng
  • Tags reaction , network
  • Requires: Python >=3.7
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Project description

ReacNetGenerator

DOI:10.1039/C9CP05091D Citations Research Group

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)

Project details

Verified details

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  • License: GNU Lesser General Public License v3 (LGPLv3) (GNU LESSER GENERAL PUBLIC LICENSE Version 3, 29 June 2007 Copyright (C) 2007 Free Software Foundati...)
  • Author: Jinzhe Zeng
  • Tags reaction , network
  • Requires: Python >=3.7
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Release history Release notifications | RSS feed

1.6.15

1.6.14

1.6.13

1.6.12

This version

1.6.11

1.6.10

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