Implementing Reactivity in Molecular Dynamics Simulations with Harmonic Force Fields

The attached files contain data and code to utilize the Reactive Interface Force Field, IFF-R, as presented in the publication.

The zip file "Supplementary Data" contains the force fields used in the study, a tutorial for using the Morse potential in IFF-R including example model structures, LAMMPS scripts, and simulation outputs, additional 3D model structures with atom types and charges ready for simulations in .car/.mdf file format, examples of input scripts for simulations using ReaxFF, as well as source data for all plots in the text and in the SI.

The zip file "Supplementary Software" contains code and a Graphical User Interface (GUI) for automated Morse bond assignment to use IFF-R, as well as code for a custom option in the MD code LAMMPS to implement the shifted Morse potential.