Dataset
MD22_DHA
Download Dataset XYZ files Download Dataset Parquet files
| Name | MD22_DHA |
|---|---|
| Extended ID | MD22_DHA__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_xwmthngerf71_0 |
| Description | Dataset containing MD trajectories of DHA (docosahexaenoic acid) from the MD22 benchmark set. MD22 represents a collection of datasets in a benchmark that can be considered an updated version of the MD17 benchmark datasets, including more challenges with respect to system size, flexibility and degree of non-locality. The datasets in MD22 include MD trajectories of the protein Ac-Ala3-NHMe; the lipid DHA (docosahexaenoic acid); the carbohydrate stachyose; nucleic acids AT-AT and AT-AT-CG-CG; and the buckyball catcher and double-walled nanotube supramolecules. Each of these is included here in a separate dataset, as represented on sgdml.org. Calculations were performed using FHI-aims and i-Pi software at the DFT-PBE+MBD level of theory. Trajectories were sampled at temperatures between 400-500 K at 1 fs resolution. |
| Authors |
Stefan Chmiela Valentin Vassilev-Galindo Oliver T. Unke Adil Kabylda Huziel E. Sauceda Alexandre Tkatchenko Klaus-Robert Müller |
| DOI |
10.60732/9d9083b8
https://commons.datacite.org/doi.org/10.60732/9d9083b8 https://doi.datacite.org/dois/10.60732%2F9d9083b8 https://doi.org/10.60732/9d9083b8 Cite as: Chmiela, S., Vassilev-Galindo, V., Unke, O. T., Kabylda, A., Sauceda, H. E., Tkatchenko, A., and Müller, K. "MD22 DHA." ColabFit, 2023. https://doi.org/10.60732/9d9083b8. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
C (39.29%) H (57.14%) O (3.57%) |
| Number of Configurations | 69,753 |
| Number of Atoms | 3,906,168 |
| Links |
http://sgdml.org/ https://doi.org/10.1126/sciadv.adf0873 |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Calculated Properties | |
| ColabFit ID | DS_xwmthngerf71_0 |
| Files | colabfitspec.json |
No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.