Data of the publication: Bottom-up Informed and Iteratively Optimized Coarse-Grained Non-Markovian Water Models With Accurate Dynamics.
| dc.contributor.author | Klippenstein, Viktor | |
| dc.contributor.author | van der Vegt, Nico | |
| dc.date.accessioned | 2022-08-24T13:36:13Z | |
| dc.date.available | 2022-08-24T13:36:13Z | |
| dc.date.created | 2022 | |
| dc.date.issued | 2022-08-24 | |
| dc.description | Atomistic and coarse-grained models, memory kernels, structural and dynamic properties. Jupyter notebook files for reproducing the figures in the publication. | de_DE |
| dc.description.version | V1.0 | de_DE |
| dc.identifier.uri | https://tudatalib.ulb.tu-darmstadt.de/handle/tudatalib/3551 | |
| dc.identifier.uri | https://doi.org/10.48328/tudatalib-937 | |
| dc.language.iso | en | de_DE |
| dc.rights.license | CC-BY-4.0 (https://creativecommons.org/licenses/by/4.0) | |
| dc.subject.classification | 3.13-01 | |
| dc.subject.ddc | 540 | |
| dc.title | Data of the publication: Bottom-up Informed and Iteratively Optimized Coarse-Grained Non-Markovian Water Models With Accurate Dynamics. | de_DE |
| dc.type | Dataset | de_DE |
| dc.type | Interactive Resource | de_DE |
| dc.type | Model | de_DE |
| dcterms.accessRights | openAccess | |
| person.identifier.orcid | 0000-0002-4553-9881 | |
| person.identifier.orcid | 0000-0003-2880-6383 | |
| tuda.history.classification | Version=2020-2024;323-01 Physikalische Chemie von Molekülen, Flüssigkeiten und Grenzflächen, Biophysikalische Chemie | |
| tuda.project | DFG | TRR146 | A02 van der Vegt | |
| tuda.unit | TUDa |
Files
Original bundle
1 - 3 of 3
| Name | Description | Size | Format | |
|---|---|---|---|---|
| water_cg_gle.zip | Atomistic and coarse-grained model, dynamic properties of all models in raw table format | 154.75 MB | ZIP-Archivdateien | |
| main.ipynb | Jupyter notebook to plot results for main article | 292.6 KB | Unknown data format | |
| SI.ipynb | jupyter notebook to plot results for SI | 1.08 MB | Unknown data format |