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Presentation . 2026
License: CC BY
Data sources: Datacite
ZENODO
Presentation . 2026
License: CC BY
Data sources: Datacite
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KIMMDY: Simulating Reactions in Molecular Dynamics

Authors: Riedmiller, Kai;

KIMMDY: Simulating Reactions in Molecular Dynamics

Abstract

KIMMDY is a software extending the possibilities of established Molecular Dynamic techniques to chemical reactions. Traditional Molecular Dynamics (MD) simulations can not model chemical reactions, although they would be crucial to understand many processes like aging of skin and tendons. KIMMDY enables studying such systems computationally by combining classical MD simulations with kinetic Monte Carlo (kMC) steps to model chemical reactions. The kMC steps depend on reaction rates, which are obtained using machine learning-, or physical models.This talk highlights the creation process and architecture of KIMMDY. At its core, it is a workflow manager written in python, handling and moving data between machine learning models, physical models, and existing MD software. KIMMDY is build in a modular way, with many parts implemented in separate plugins. To orchestrate dependencies between them, and ensure compatibility, we use uv workspaces. Since we welcome future contributions from outside parties, we aim to make the barrier of entry as low as possible. To that end, we have ensured that modern editors can recognize our input file format and provide help text, and perform type checking through the use of json schemas. Furthermore, we provide documentation and tutorials rendered by Quarto to include executable code in the webpage creation process, generating visually pleasing, up-to-date documentation. 

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
Average
Average
Average
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