  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.
