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Traveling With TARDIS. Parameterization and Transferability in Molecular Modeling and Simulation

Hasse, Hans and Lenhard, Johannes (2023) Traveling With TARDIS. Parameterization and Transferability in Molecular Modeling and Simulation. [Preprint]

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Abstract

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 underappreciated. 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.


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Item Type: Preprint
Creators:
CreatorsEmailORCID
Hasse, Hans
Lenhard, Johannesjohannes.lenhard@rptu.de0000-0001-7485-1578
Subjects: Specific Sciences > Chemistry
General Issues > Computer Simulation
Specific Sciences > Engineering
General Issues > Models and Idealization
Depositing User: Dr. Johannes Lenhard
Date Deposited: 08 Mar 2023 14:34
Last Modified: 08 Mar 2023 14:34
Item ID: 21853
Subjects: Specific Sciences > Chemistry
General Issues > Computer Simulation
Specific Sciences > Engineering
General Issues > Models and Idealization
Date: 2023
URI: https://philsci-archive.pitt.edu/id/eprint/21853

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