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

Hocquet, Alexandre and Wieber, Frederic (2017) “Only the Initiates Will Have the Secrets Revealed”: Computational Chemists and the Openness of Scientific Software. IEEE Annals of the History of Computing, 39 (4). pp. 40-58. ISSN 1058-6180

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Abstract

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.


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Item Type: Published Article or Volume
Creators:
CreatorsEmailORCID
Hocquet, Alexandre0000-0001-6361-5780
Wieber, Frederic
Subjects: Specific Sciences > Chemistry
Specific Sciences > Computation/Information
Specific Sciences > Computer Science
General Issues > History of Science Case Studies
General Issues > Models and Idealization
General Issues > Science and Society
Depositing User: M Alexandre Hocquet
Date Deposited: 10 Apr 2020 04:20
Last Modified: 10 Apr 2020 04:20
Item ID: 17061
Journal or Publication Title: IEEE Annals of the History of Computing
Official URL: http://doi.org/10.1109/MAHC.2018.1221048
DOI or Unique Handle: 10.1109/MAHC.2018.1221048
Subjects: Specific Sciences > Chemistry
Specific Sciences > Computation/Information
Specific Sciences > Computer Science
General Issues > History of Science Case Studies
General Issues > Models and Idealization
General Issues > Science and Society
Date: October 2017
Page Range: pp. 40-58
Volume: 39
Number: 4
ISSN: 1058-6180
URI: http://philsci-archive.pitt.edu/id/eprint/17061

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