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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

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Files for aimdfragmentation, version 1.0.29
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Filename, size aimdfragmentation-1.0.29.tar.gz (25.2 kB) File type Source Python version None Upload date Hashes View

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