Simulating inverse patchy colloid models

Nano- to micro-sized particles with differently charged surface areas exhibit complex interaction patterns, characterized by both opposite-charge attraction and like-charge repulsion. While several successful models have been proposed in the literature to describe directional attraction, models accounting for both directional attraction and directional repulsion are much less numerous and often tailored to specific microscopic systems. Here we present a simple and versatile patchy model, where the interaction energy of a pair of particles is a sum of interactions between sites of different types located within the particle volume. We implement different formulations of this model in both a self-developed Monte Carlo code and the widely used LAMMPS Molecular Dynamics simulation software, providing basic toolkits for both simulation methods and, in the latter case, for different algorithms. By comparing physical observables and code performances, we discuss the different models, methods, and algorithms, offering insights into optimization strategies and tricks of trade.
Comment: main: 14 pages, 5 figures; supplemental: 17 pages, 10 figures