Simulations: the dark side

TL;DR

This paper explores the often overlooked challenges and pitfalls of Monte Carlo and Molecular Dynamics simulations, highlighting the complexities and risks involved despite their conceptual simplicity.

Contribution

It provides a comprehensive overview of the hidden difficulties in simulation methods, consolidating scattered knowledge into a focused discussion.

Findings

Identifies common pitfalls in simulation practices

Highlights the importance of careful implementation and validation

Emphasizes the need for awareness of potential errors

Abstract

This paper discusses the Monte Carlo and Molecular Dynamics methods. Both methods are, in principle, simple. However, simple does not mean risk-free. In the literature, many of the pitfalls in the field are mentioned, but usually as a footnote - and these footnotes are scattered over many papers. The present paper focuses on the `dark side' of simulation: it is one big footnote. I should stress that `dark', in this context, has no negative moral implication. It just means: under-exposed.