The English language has adopted the word Tardis for something that looks simple from the outside but is much more complicated when inspected from the inside. The word comes from a BBC science fiction series, in which the Tardis is a machine for traveling in time and space, that looks like a phone booth from the outside. This paper claims that simulation models are a Tardis in a way that calls into question their transferability. The argument is developed taking Molecular (...) Modeling and Simulation as an example. There, simulation models are force fields that describe the molecular interactions and that look like simple and highly modular mathematical expressions. To make them work, they contain parameters that are adjusted to match certain data. The role of these parameters and the way they are obtained is seriously under-appreciated. It is constitutive for the model and central for its applicability and performance. Hence, the model is more than it seems so that working with adjustable parameters deeply affects the ontology of simulation models. This is particularly crucial for the transferability of the models: the information on how a model was trained is like luggage the model must carry on its voyage. (shrink)

Computational reproducibility possesses its own dynamics and narratives of crisis. Alongside the difficulties of computing as an ubiquitous yet complex scientific activity, computational reproducibility suffers from a naive expectancy of total reproducibility and a moral imperative to embrace the principles of free software as a non-negotiable epistemic virtue. We argue that the epistemic issues at stake in actual practices of computational reproducibility are best unveiled by focusing on software as a pivotal concept, one that is surprisingly often overlooked in accounts (...) of reproducibility issues. Software is not only about designing and coding but also about maintaining, supporting, distributing, licensing, and governance; it is not only about developers but also about users. We focus on openness debates among computational chemists involved in molecular modeling software packages as empirical grounding for our argument. We then identify and analyse four epistemic characteristics as key to the role of software in computational reproducibility. (shrink)