Dataset
MD22_buckyball_catcher
Download Dataset XYZ file
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. |
Property Types |
atomic_forces cauchy_stress energy |
Elements |
C (81.08%) H (18.92%) |
Number of Property Objects | 6,102 |
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) |
Property Objects | Too many to display |
ColabFit ID | DS_7g8q68fszjvs_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.