Dataset
MD22_DHA
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| Name | MD22_DHA |
|---|---|
| Extended ID | MD22_DHA__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Muller__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 | 69,744 |
| Number of Atoms | 3,905,664 |
| Publication Link | https://doi.org/10.1126/sciadv.adf0873 |
| Data Source Link | http://sgdml.org/ |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_xwmthngerf71_0 |
| Downloads | 10 |
| Files | colabfitspec.json |
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