Molecular simulation and the collaborative computational projects
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THE EUROPEAN PHYSICAL JOURNAL H
Molecular simulation and the collaborative computational projects William Smith1 , Martyn Guest1,2 , Ilian Todorov1 , and Paul Durham1,a 1
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UKRI STFC Daresbury Laboratory, SCi-Tech Daresbury, Warrington WA4 4AD, UK Cardiff University, Cardiff CF10 3AT, Wales, UK Received 30 June 2020 / Accepted 28 October 2020 Published online 14 December 2020 c EDP Sciences, Springer-Verlag GmbH Germany,
part of Springer Nature, 2020 Abstract. 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.
1 Preamble Recently the European Physical Journal has published a number of interesting articles on the historical development of molecular simulation [Mareschal 2018, Battimelli and Ciccotti 2018, Levesque and Hansen 2019]. As an additional contribution to this story, here we give an account of an important aspect of this development in the UK: the part played by the Collaborative Computational Projects – the CCPs. At centre stage in this story stands CCP5, the Collaborative Computational Project on Molecular Dynamics and Monte Carlo Simulations of Bulk Systems. CCP5 was founded in 1980 and is therefore just 40 years old; it is still going strong under a modified title of the Computer Simulation of Condensed Phases. Any 40th birthday deserves a little celebration; certainly, CCP5 has many achievements worth recording. However, there is a broader point that should be made regarding the overall CCP programme and CCP5 in particular. The key aspect of the initiative is that it was conceived as a collective effort by what was at the time a fledgling computational research a
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The European Physical Journal H
community in the UK, and as it developed in scale and scope it has retained this collective, community ethos. We think it is important to highlight the role such social initiatives, as it were, can play in the intellectual development of a field of science and in dispersing new ideas and techniques into a wider scientific community. There are many aspects to this – scientific ambition, scientific politics, financial climate, the personalities of the major pla
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