- Peter Boyd
- Mohamad Moosavi
- Matthew Witman
- Rochus Schmid [RUB/MOF+]
This program was designed for easy interface between the crystallographic information file (.cif) and the Large-scale Atomic Molecular Massively Parallel Simulator (Lammps).
The modified version can not read a file anymore but gets a mol object (MOFplus/molsys) and creates only UFF or UFF4MOF input for lammps with the pylmps wrapper. NOTE: If you want to use this code for its orginal purpose use the original code. No reading of CIF files possible.
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.
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.
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).