In this admittedly personal account of the history of atomistic simulations of fluids (at the atomic or molecular level), I will focus on the competing efforts to reach the boundary between atoms and the continuum. The prevailing wisdom was that thermal fluctuations at the atomistic scale—both time (a few mean collision times) and space (a few atomic spacings)—would make the connection virtually impossible. This is just a part of the story about how molecular dynamics was able to connect to Navier–Stokes–Fourier hydrodynamics. Resistance in the theoretical physics community to computer simulations of equilibrium fluids at the atomistic scale was only exceeded by the even stiffer objections to non-equilibrium molecular-dynamics simulations: after the fifty years from Boltzmann to molecular dynamics, it took another quarter century to overcome the doubts.

在对流体原子模拟历史（在原子或分子水平）的公认的个人叙述中，我将集中精力研究达到原子与连续体之间边界的竞争性努力。普遍的智慧原子级的热波动（时间（几个平均碰撞时间）和空间（几个原子间距））将使连接实际上变得不可能。这只是关于分子动力学如何与Navier–Stokes–Fourier流体动力学联系的故事的一部分。对非平衡分子动力学模拟的甚至更坚决的反对，超过了理论物理学界对原子尺度上的平衡流体的计算机模拟的抵抗力：在从玻尔兹曼论到分子动力学的五十年之后，又花了四分之一个世纪来克服怀疑。