In the late 1970s, the embryonic UK research community in molecular simulation – physicists and physical chemists – organised itself around CCP5, one of a set of Collaborative Computational Projects in different fields. CCP5 acted to develop and use the software required by an evolving and expanding scientific agenda, to exploit quickly and efficiently the revolution in computing hardware and to educate and nurture the careers of future generations of researchers in the field. This collaboration formally began in 1980, and is still fully active now, 40 years later. Today, molecular simulation techniques, many of them pioneered by CCP5, are now used very widely, including in several other CCPs in the UK’s current family of Collaborative Computational Projects. This article tells the story of molecular simulation in the UK, with CCP5 itself at centre stage, using the written records in the CCP archives. The authors were, or are, all personally involved in this story.

在20世纪70年代末，在分子模拟胚胎英国研究团体-物理学家和化学家物理-围绕CCP5组织起来，一组中的一ç ollaborative Ç omputational P在不同的领域 CCP5的作用是开发和使用不断发展的科学议程所需的软件，以快速有效地利用计算硬件的革命，并教育和培养该领域后代研究人员的职业。这项合作从1980年正式开始，到40年后的今天，这种合作仍然十分活跃。如今，分子模拟技术（其中许多是由CCP5率先开发的）如今已得到广泛使用，包括英国当前的合作计算项目系列中的其他几个CCP。本文使用CCP档案中的书面记录，讲述了英国的分子模拟故事，CCP5本身处于中心位置。作者曾经或曾经亲自参与这个故事。