Modified LAMMPS Interface for pylmps

Authors of the original code

• Peter Boyd
• Mohamad Moosavi
• Matthew Witman

to be blamed for the crippled version:

• Rochus Schmid [RUB/MOF+]

Description

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.

Installation

Clone the repository, enter the directory and install dependencies by:

pip install -r requirements.txt

The Python module can be installed globally by:

python setup.py install

Licence

MIT licence (see LICENCE file)

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).

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