CECAM and the Development of Molecular Simulation

Battimelli, Giovanni; Ciccotti, Giovanni; Greco, Pietro

doi:10.1007/978-3-030-39399-1_5

The Frontiers Collection

2020

DOI: 10.1007/978-3-030-39399-1_5

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CECAM and the Development of Molecular Simulation

Giovanni Battimelli

Giovanni Ciccotti

Pietro Greco

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2023

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“…Two more exceptions that highlight the social dimension of networked computational infrastructure areHocquet and Wieber (2021) andSaam et al (forthcoming). 17 For historical sketches of MC and MD, seeBattimelli et al (2020). For MM, the history looks different.…”

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Traveling with TARDIS. Parameterization and transferability in molecular modeling and simulation

Lenhard

Hasse

2023

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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.

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mentioning

confidence: 99%

Traveling with TARDIS. Parameterization and transferability in molecular modeling and simulation

Lenhard

Hasse

2023

Synthese

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CECAM and the Development of Molecular Simulation

Cited by 1 publication

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Traveling with TARDIS. Parameterization and transferability in molecular modeling and simulation

Traveling with TARDIS. Parameterization and transferability in molecular modeling and simulation

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