Since the early 1950s, computing power has grown by some 18 orders of magnitude. This unprecedented technological development has caused a paradigm shift in physics and allied fields. For the first time, it has become possible to study the time evolution of systems consisting of thousands or even millions of molecules, thus enabling us to simulate macroscopic materials and predict their properties. Surprisingly, the available literature on the historical development of molecular simulation is extremely scarce. The time seems ripe to work toward such a goal; the field is old enough to provide the detached perspective required for historical investigation, but events remain recent enough to offer the possibility for historians to directly interact with some of the development’s protagonists.

The goal of our project is to arrive at a coherent epistemological understanding and historical reconstruction of this key emerging area of modern science from the early 1950s to the present day. The project aims at developing two complementary lines: locating, collecting and preserving relevant sources for the history of Molecular Dynamics (MD), in order to arrive at the creation of a meaningful archive, and producing scholarly pieces of historical research providing a careful analysis of the past development, of the contribution of the major actors, and of the disciplinary alliances needed for a more ordered and efficient progress.

The project is therefore located at the intersection between computational physics, on one hand, and intellectual history, on the other. That is why it can only be successfully achieved by a collaboration presenting the mix of skills required (computation, physics, biology, history and philosophy).