This paper examines a looming reproducibility crisis in the core of the hard sciences. Namely, it concentrates on molecular modeling and simulation (MMS), a family of methods that predict properties of substances through computing interactions on a molecular level and that is widely popular in physics, chemistry, materials science, and engineering. The paper argues that in order to make quantitative predictions, sophisticated models are needed which have to be evaluated with complex simulation procedures that amalgamate theoretical, technological, and social factors (...) – leading to problems with reproducibility. Thus, for methodological reasons, the predictive success causes a reproducibility problem. (shrink)

We claim that adjustable parameters play a crucial role in building and applying simulation models. We analyze that role and illustrate our findings using examples from equations of state in thermodynamics. In building simulation models, two types of experiments, namely, simulation and classical experiments, interact in a feedback loop, in which model parameters are adjusted. A critical discussion of how adjustable parameters function shows that they are boon and bane of simulation. They help to enlarge the scope of simulation far (...) beyond what can be determined by theoretical knowledge, but at the same time undercut the epistemic value of simulation models. (shrink)

We claim that adjustable parameters play a crucial role in building and applying simulation models. We analyze that role and illustrate our findings using examples from equations of state in thermodynamics. In building simulation models, two types of experiments, namely, simulation and classical experiments, interact in a feedback loop, in which model parameters are adjusted. A critical discussion of how adjustable parameters function shows that they are boon and bane of simulation. They help to enlarge the scope of simulation far (...) beyond what can be determined by theoretical knowledge, but at the same time undercut the epistemic value of simulation models. (shrink)

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)