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

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Count of file(s): 3
water_cg_gle.zip (Atomistic and coarse-grained model, dynamic properties of all models in raw table format) (154.7MB)
main.ipynb (Jupyter notebook to plot results for main article) (292.6KB)
SI.ipynb (jupyter notebook to plot results for SI) (1.084MB)
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Description

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

DFG subject classification

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

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Related third party funded projects

DFG | TRR146 | A02 van der Vegt

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Creative Commons Attribution 4.0
Except where otherwise noted, this item's license is described as Creative Commons Attribution 4.0