Peter Boyd
Mohamad Moosavi
Matthew Witman
https://github.com/peteboyd/lammps_interface
None
Designed for pain-free molecular simulations of MOFs
This program was designed for easy interface between the crystallographic information file (.cif) and the Large-scale Atomic Molecular Massively Parallel Simulator.
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