Skip to main content
Donate to the Python Software Foundation or Purchase a PyCharm License to Benefit the PSF! Donate Now

AIMD Fragmentation Calculation

Project description

Automated Fragmentation AIMD Calculation

python version PyPI Build Status Coverage Status codecov

A automated fragmentation method for Ab Initio Molecular Dynamics (AIMD).

Author: Jinzhe Zeng




Using pip

$ pip install aimdfragmentation

Build from source

You should install Gaussian 16 and OpenBabel first. Then:

git clone
cd aimdfragmentation/
pip install .


Run a Python program

You can see examples/ as an example, and run with:


Run MD with LAMMPS

See njzjz/Pyforce repository and install Pyforce module. Then rename examples/ as and put it where you run LAMMPS. Add a line in the LAMMPS input file:

fix 1 all pyforce C H O

Project details

Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Filename, size & hash SHA256 hash help File type Python version Upload date
aimdfragmentation-1.0.29.tar.gz (25.2 kB) Copy SHA256 hash SHA256 Source None

Supported by

Elastic Elastic Search Pingdom Pingdom Monitoring Google Google BigQuery Sentry Sentry Error logging AWS AWS Cloud computing DataDog DataDog Monitoring Fastly Fastly CDN SignalFx SignalFx Supporter DigiCert DigiCert EV certificate StatusPage StatusPage Status page