Open Access

Data of the publication: Bottom-up Informed and Iteratively Optimized Coarse-Grained Non-Markovian Water Models With Accurate Dynamics.

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Files

water_cg_gle.zip (Atomistic and coarse-grained model, dynamic properties of all models in raw table format) (154.75 MB)
 main.ipynb (Jupyter notebook to plot results for main article) (292.6 KB)
 SI.ipynb (jupyter notebook to plot results for SI) (1.08 MB)

Date

2022-08-24

Type

Dataset
Interactive Resource
Model

Authors

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

Journal Title

Journal ISSN

Volume Title

Publisher

Abstract

Description

Atomistic and coarse-grained models, memory kernels, structural and dynamic properties. Jupyter notebook files for reproducing the figures in the publication.

Keywords

Citation

Identifier

https://tudatalib.ulb.tu-darmstadt.de/handle/tudatalib/3551
 https://doi.org/10.48328/tudatalib-937

Endorsement

DFG Classification

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

Project(s)

DFG | TRR146 | A02 van der Vegt

Faculty

Collections

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