Data of the publication: A Gauss-Newton method for iterative optimization of memory kernels for generalized Langevin thermostats in coarse-grained molecular dynamics simulations
| datacite.relation.isSupplementTo | https://arxiv.org/abs/2402.10652 | |
| dc.contributor.author | Klippenstein, Viktor | |
| dc.contributor.author | Wolf, Niklas | |
| dc.contributor.author | van der Vegt, Nico | |
| dc.date.accessioned | 2024-04-17T11:48:06Z | |
| dc.date.available | 2024-04-17T11:48:06Z | |
| dc.date.created | 2024-04-17 | |
| dc.date.issued | 2024-04-17 | |
| dc.description | Atomistic and coarse-grained models (LAMMPS input), memory kernels, structural and dynamic properties. | de_DE |
| dc.identifier.uri | https://tudatalib.ulb.tu-darmstadt.de/handle/tudatalib/4212 | |
| dc.identifier.uri | https://doi.org/10.48328/tudatalib-1414 | |
| 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: A Gauss-Newton method for iterative optimization of memory kernels for generalized Langevin thermostats in coarse-grained molecular dynamics simulations | de_DE |
| dc.type | Dataset | de_DE |
| dc.type | Model | de_DE |
| dcterms.accessRights | openAccess | |
| person.identifier.orcid | 0000-0002-4553-9881 | |
| person.identifier.orcid | #PLACEHOLDER_PARENT_METADATA_VALUE# | |
| 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
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| Name | Description | Size | Format | |
|---|---|---|---|---|
| data_iomk_gn.zip | Atomistic and coarse-grained models (LAMMPS input), memory kernels, structural and dynamic properties as txt files. | 263.15 MB | ZIP-Archivdateien |