Download Dataset XYZ file

Name MD22_DHA
Extended ID MD22_DHA_ChmielaVassilev-GalindoUnkeKabyldaSaucedaTkatchenkoMuller__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 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

Cite as: Chmiela, S., Vassilev-Galindo, V., Unke, O. T., Kabylda, A., Sauceda, H. E., Tkatchenko, A., and Müller, K. "MD22 DHA." ColabFit, 2023.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements C (39.29%)
H (57.14%)
O (3.57%)
Number of Data Objects 69,753
Number of Configurations 69,753
Number of Atoms 3,906,168
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects Too many to display
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.