# Citation and contact

ReacNetGenerator: an Automatic Reaction Network Generator for Reactive Molecular Dynamic Simulations, 2019, doi: 10.26434/chemrxiv.7421534

[email protected] (Jinzhe Zeng), [email protected] (Tong Zhu)

# Installation

First, you need to download the source code from the Releases page. Then install ReacNetGenerator with one of the following guides:

# Building a conda package

1. Install Anaconda or Miniconda to obtain conda.
2. Decompress reacnetgenerator.zip and build in the main directory of ReacNetGenerator:

conda config --add channels conda-forge
conda build conda/recipe
conda install reacnetgenerator --use-local
reacnetgenerator -h

# Building a Docker Image

1. Install Docker.
2. Decompress reacnetgenerator.zip and build in the main directory of ReacNetGenerator:

docker build . -t njzjz/reacnetgenerator
docker run njzjz/reacnetgenerator reacnetgenerator -h

# Usage

# Command line

ReacNetGenerator can process any kind of trajectory files containing atomic coordinates, e.g. a LAMMPS dump file prepared by running “dump 1 all custom 100 dump.reaxc id type x y z” in LAMMPS:

reacnetgenerator --dump -i dump.reaxc -a C H O

where C, H, and O are atomic names in the input file. Analysis report will be generated automatically.

Also, ReacNetGenerator can process files containing bond information, e.g. LAMMPS bond file:

reacnetgenerator -i bonds.reaxc -a C H O

You can running the following script for help:

reacnetgenerator -h

# GUI version

You can open a GUI version for ReacNetGenerator by typing:

reacnetgeneratorgui

# 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