Automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs
Project description
LAMMPS Interface
Authors
- Peter Boyd
- Mohamad Moosavi
- Matthew Witman
Description
This program was designed for easy interface between the crystallographic information file (.cif) and the Large-scale Atomic Molecular Massively Parallel Simulator (Lammps).
Installation
Simply install from PyPI:
pip install lammps-interface
For development purposes, clone the repository and install it from source:
pip install -e .
Note: In both cases, this adds lammps-interface to your PATH.
Usage
Command line interface
To see the optional arguments type:
lammps-interface --help
To create Lammps simulation files for a given cif file type:
lammps-interface cif_file.cif
This will create Lammps simulation files with UFF parameters.
Jupyter notebook
In order to integrate lammps-interface into your project, check out the Jupyter notebooks provided in /notebooks for usage examples.
License
MIT license (see LICENSE)
Citation
The publication associated with this code is found here:
Boyd, P. G., Moosavi, S. M., Witman, M. & Smit, B. Force-Field Prediction of Materials Properties in Metal-Organic Frameworks. J. Phys. Chem. Lett. 8, 357-363 (2017).
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