Traveling with TARDIS. Parameterization and transferability in molecular modeling and simulation.
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 b...
| Publicado en: | Synthese Vol. 201; no. 4; pp. 1 - 19 |
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| Autores principales: | , |
| Formato: | Artículo |
| Publicado: |
Springer Nature
Apr2023
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| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=162770532&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 162770532 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 00397857 4LI jtl: Synthese issn: 00397857 maglogo: N pubinfo: dt: Apr2023 vid: 201 iid: 4 pid: 237 pub: Springer Nature artinfo: ui: 162770532 10.1007/s11229-023-04116-3 ppf: 1 ppct: 18 formats: fmt: – @attributes: type: T – @attributes: type: P size: 473KB tig: atl: Traveling with TARDIS. Parameterization and transferability in molecular modeling and simulation. aug: au: Lenhard, Johannes Hasse, Hans affil: Laboratory of Engineering Thermodynamics, RPTU, Kaiserslautern, Germany sug: keyword: Computational modeling Molecular modeling Parameterization Simulation Transferability ab: 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. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y custom: Synthese is a copyright of Springer, 2023. All Rights Reserved. item: Synthese holder: Springer Nature dt: @attributes: year: 2023 holdings: @attributes: islocal: N |
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