Automated Fragmentation AIMD Calculation
A automated fragmentation method for Ab Initio Molecular Dynamics (AIMD).
Author: Jinzhe Zeng
Email: jzzeng@stu.ecnu.edu.cn
Requirements
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
1 maintainer
Release files for aimdfragmentation 1.0.29
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| aimdfragmentation-1.0.29.tar.gz | 25.2 kB | Details |
Release files / aimdfragmentation-1.0.29.tar.gz
| Download URL | aimdfragmentation-1.0.29.tar.gz |
|---|---|
| Size | 25.2 kB |
| Tags | Source |
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