This book offers a vivid account of the early history of molecular simulation, a transformative field that emerged when theoretical physicists' needs aligned with the advent of modern computers. The evolution of electronic computing has significantly enhanced performance, fueling a technological revolution that has quietly transformed theoretical physics. In the realm of matter physics, this advancement has created a pathway from microscopic laws to observable phenomena, enabling the study of systems with millions of molecules and the simulation of macroscopic materials to predict their properties. Molecular simulation has become an essential theoretical tool, a dream for physicists when statistical mechanics was first established. Its development has been remarkable, expanding both the scientific community involved and the range of applications across physics, chemistry, materials science, and life sciences. Despite its significance, these advancements are largely unknown beyond the practitioner community and have not been shared with a broader audience. The book aims to provide a comprehensive reconstruction of the early history of molecular simulation, targeting both scientists and interested non-scientists, while highlighting the scientific and personal journeys of key figures and the profound conceptual innovations their work has generated.
