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Computational chemistry is a scientific field within which the computer is a pivotal element. This scientific community emerged in the 1980s and was involved with two major industries: the computer manufacturers and the pharmaceutical industry, the latter becoming a potential market for the former through molecular modeling software packages. We aim to address the difficult relationships between scientific modeling methods and the software implementing these methods throughout the 1990s. Developing, using, licensing, and distributing software leads to multiple tensions among the actors in intertwined academic and industrial contexts. The Computational Chemistry mailing List (CCL), created in 1991, constitutes a valuable corpus for revealing the tensions associated with software within the community. We analyze in detail two flame wars that exemplify these tensions. We conclude that models and software must be addressed together. Interrelations between both imply that openness in computational science is complex.

“Only the Initiates Will Have the Secrets Revealed”: Computational Chemists and the Openness of Scientific Software