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lammps_interface's Introduction

LAMMPS Interface

Authors

Peter Boyd

Mohamad Moosavi

Matthew Witman

Link

https://github.com/peteboyd/lammps_interface

Licence

None

Comments

Designed for pain-free molecular simulations of MOFs

Description

This program was designed for easy interface between the crystallographic information file (.cif) and the Large-scale Atomic Molecular Massively Parallel Simulator.

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

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Contributors

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