Description:

aimdfragmentation 1.0.29

Automated Fragmentation AIMD Calculation





A automated fragmentation method for Ab Initio Molecular Dynamics (AIMD).
Author: Jinzhe Zeng
Email: jzzeng@stu.ecnu.edu.cn
Requirements

OpenBabel
numpy
ASE
GaussianRunner

Installation
Using pip
$ pip install aimdfragmentation

Build from source
You should install Gaussian 16 and OpenBabel first. Then:
git clone https://github.com/njzjz/aimdfragmentation
cd aimdfragmentation/
pip install .

Example
Run a Python program
You can see examples/example.py as an example, and run with:
python example.py

Run MD with LAMMPS
See njzjz/Pyforce repository and install Pyforce module. Then rename examples/example.py as force.py and put it where you run LAMMPS. Add a line in the LAMMPS input file:
fix 1 all pyforce C H O

License

For personal and professional use. You cannot resell or redistribute these repositories in their original state.

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