How to Simulate Patchy Particles.

Patchy particles is the name given to a large class of systems of mesoscopic particles characterized by a repulsive core and a discrete number of short-range and highly directional interaction sites. Numerical simulations have contributed significantly to our understanding of the behaviour of patchy particles, but, although simple in principle, advanced simulation techniques are often required to sample the low temperatures and long time scales associated with their self-assembly behaviour. In this work we review the most popular simulation techniques that have been used to study patchy particles, including biased moves, cluster moves, and free energy methods. We also present a new methodology, based on successive umbrella sampling, for the computation of interfacial tensions, and demonstrate its applicability to study both solid/liquid and solid/solid interfaces. This review is complemented by an educationally-oriented computer code that implements all the techniques described in the text to simulate a well-known tetrahedral patchy particle model.