Dataset
MD22_buckyball_catcher
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| Name | MD22_buckyball_catcher |
|---|---|
| Extended ID | MD22_buckyball_catcher__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_7g8q68fszjvs_0 |
| Description | Dataset containing MD trajectories of the buckyball-catcher supramolecule 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 |
10.60732/3ac33c6f
https://commons.datacite.org/doi.org/10.60732/3ac33c6f https://doi.datacite.org/dois/10.60732%2F3ac33c6f https://doi.org/10.60732/3ac33c6f Cite as: Chmiela, S., Vassilev-Galindo, V., Unke, O. T., Kabylda, A., Sauceda, H. E., Tkatchenko, A., and Müller, K. "MD22 buckyball catcher." ColabFit, 2023. https://doi.org/10.60732/3ac33c6f. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
C (81.08%) H (18.92%) |
| Number of Configurations | 6,102 |
| Number of Atoms | 903,096 |
| 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_7g8q68fszjvs_0 |
| Files | colabfitspec.json |
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