Automated Fragmentation AIMD Calculation

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

Fragment-based Ab Initio Molecular Dynamics Simulation for Combustion, Molecules, 2021, 26 (11), 3120, DOI: 10.3390/molecules26113120.

Author: Jinzhe Zeng

Email: jzzeng@stu.ecnu.edu.cn

Installation

Using pip

pip install aimdfragmentation

You also need to install Gaussian 16.

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