lammps-interface 0.2.0

Automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs

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).

https://dx.doi.org/10.1021/acs.jpclett.6b02532