Automated Fragmentation AIMD Calculation

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

Author: Jinzhe Zeng

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

Metadata

Release files for aimdfragmentation 1.0.29

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Source distribution (sdist)

Source distribution for aimdfragmentation 1.0.29
File	Size	Uploaded	Provenance
aimdfragmentation-1.0.29.tar.gz	25.2 kB	Apr 7, 2019	Without provenance	Details

Release files / aimdfragmentation-1.0.29.tar.gz

Download URL	aimdfragmentation-1.0.29.tar.gz
Size	25.2 kB
Tags	Source
SHA-256 checksum How to use checksums	`b07d5ac9c21719bfd7060ef63e6b654dc87b2564b645ef8acb255c1890b5445f`
BLAKE2b-256 checksum How to use checksums	`caf2fc6f062f927871e0360bea992d241119ce79d2243cecdf462346d1c3ad1e`
Upload date	Apr 7, 2019
Uploaded using Trusted Publishing? What is trusted publishing?	No
Uploaded via	`twine/1.12.1 pkginfo/1.4.2 requests/2.20.0 setuptools/40.8.0 requests-toolbelt/0.8.0 tqdm/4.26.0 CPython/3.7.3`

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