Dataset
MD22_double_walled_nanotube
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Name | MD22_double_walled_nanotube |
---|---|
Extended ID | MD22_double_walled_nanotube__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_d92bnafzwynr_0 |
Description | Dataset containing MD trajectories of the double-walled nanotube 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/fce214af
https://commons.datacite.org/doi.org/10.60732/fce214af https://doi.datacite.org/dois/10.60732%2Ffce214af https://doi.org/10.60732/fce214af Cite as: Chmiela, S., Vassilev-Galindo, V., Unke, O. T., Kabylda, A., Sauceda, H. E., Tkatchenko, A., and Müller, K. "MD22 double walled nanotube." ColabFit, 2023. https://doi.org/10.60732/fce214af. For other citation formats, see the DataCite Fabrica page for this dataset. |
Calculated Property Types |
atomic_forces cauchy_stress energy |
Elements |
C (88.11%) H (11.89%) |
Number of Configurations | 5,032 |
Number of Atoms | 1,861,840 |
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_d92bnafzwynr_0 |
Files | colabfitspec.json |
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