Open Access

Data of the publication: A Gauss-Newton method for iterative optimization of memory kernels for generalized Langevin thermostats in coarse-grained molecular dynamics simulations

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data_iomk_gn.zip (Atomistic and coarse-grained models (LAMMPS input), memory kernels, structural and dynamic properties as txt files.) (263.15 MB)

Date

2024-04-17

Type

Dataset
Model

Authors

Klippenstein, ViktorORCID 0000-0002-4553-9881
Wolf, Niklas
van der Vegt, NicoORCID 0000-0003-2880-6383

Journal Title

Journal ISSN

Volume Title

Publisher

Abstract

Description

Atomistic and coarse-grained models (LAMMPS input), memory kernels, structural and dynamic properties.

Keywords

Citation

Identifier

https://tudatalib.ulb.tu-darmstadt.de/handle/tudatalib/4212
 https://doi.org/10.48328/tudatalib-1414

Endorsement

Related Resources

Is Supplement To
https://arxiv.org/abs/2402.10652

DFG Classification

3.13-01 Physikalische Chemie von Molekülen, Flüssigkeiten und Grenzflächen, Biophysikalische Chemie

Project(s)

DFG | TRR146 | A02 van der Vegt

Faculty

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License

CC BY 4.0 - Attribution 4.0 International
Except where otherwise noted, this license is described as CC BY 4.0 - Attribution 4.0 International