ReacNetGenerator is an automatic reaction network generator for reactive molecular dynamics simulation. This page provides a easy way to start it.
You can easily use
pip to install ReacNetGenerator:
pip install reacnetgenerator
You can also install Anaconda or Miniconda (opens new window) to obtain conda, and install ReacNetGenerator easily with conda:
conda install reacnetgenerator -c conda-forge
See the build guide if you want to build ReacNetGenerator by yourself.
# 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:
# GUI version
You can open a GUI version for ReacNetGenerator by typing: