Automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs
- Peter Boyd
- Mohamad Moosavi
- Matthew Witman
This program was designed for easy interface between the crystallographic information file (.cif) and the Large-scale Atomic Molecular Massively Parallel Simulator (Lammps).
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
Command line interface
To see the optional arguments type:
To create Lammps simulation files for a given cif file type:
This will create Lammps simulation files with UFF parameters.
In order to integrate lammps-interface into your project, check out the Jupyter notebooks provided in
/notebooks for usage examples.
MIT license (see LICENSE)
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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