Data of the publication: Stability, Speed, and Constraints for Structural Coarse-Graining in VOTCA
| dc.contributor.author | Bernhardt, Marvin P. | |
| dc.contributor.author | Hanke, Martin | |
| dc.contributor.author | van der Vegt, Nico | |
| dc.date.accessioned | 2022-06-10T15:27:58Z | |
| dc.date.available | 2022-06-10T15:27:58Z | |
| dc.date.created | 2022-06 | |
| dc.date.issued | 2022-06-10 | |
| dc.description | Jupyter notebook files, tabulated potentials, and simulation files for the publication. | de_DE |
| dc.identifier.uri | https://tudatalib.ulb.tu-darmstadt.de/handle/tudatalib/3492 | |
| dc.language.iso | en | de_DE |
| dc.rights.license | ODC-BY-1.0 (https://opendatacommons.org/licenses/by/1.0/) | |
| dc.subject | molecular dynamics | de_DE |
| dc.subject | coarse graining | de_DE |
| dc.subject | gromacs | de_DE |
| dc.subject | votca | de_DE |
| dc.subject.classification | 3.13-01 | |
| dc.subject.ddc | 540 | |
| dc.title | Data of the publication: Stability, Speed, and Constraints for Structural Coarse-Graining in VOTCA | de_DE |
| dc.type | Software | de_DE |
| dc.type | Interactive Resource | de_DE |
| dc.type | Model | de_DE |
| dc.type | Workflow | de_DE |
| dcterms.accessRights | openAccess | |
| person.identifier.orcid | #PLACEHOLDER_PARENT_METADATA_VALUE# | |
| person.identifier.orcid | 0000-0001-8620-452X | |
| 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 | B01 van der Vegt | |
| tuda.unit | TUDa |
Files
Original bundle
1 - 3 of 3
| Name | Description | Size | Format | |
|---|---|---|---|---|
| iie-simulations2.ipynb | Notebook setting up hexane and neon-argon systems | 271.12 KB | Unknown data format | |
| solvents-sim.ipynb | Notebook setting up the nine organic solvents and their mixtures | 233.32 KB | Unknown data format | |
| iie-general-tudatalib.zip | MD simulation files, RDFs, tabulated pair-potentials, Coarse-graining data | 104.8 MB | ZIP-Archivdateien |