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Name MD22_Ac_Ala3_NHMe
Extended ID MD22_Ac_Ala3_NHMe_ChmielaVassilev-GalindoUnkeKabyldaSaucedaTkatchenkoMuller__DS_l6awe3jnivnm_0
Description Dataset containing MD trajectories of the 42-atom tetrapeptide Ac-Ala3-NHMe 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 10.60732/4bc7295f

Cite as: Chmiela, S., Vassilev-Galindo, V., Unke, O. T., Kabylda, A., Sauceda, H. E., Tkatchenko, A., and Müller, K. "MD22 Ac Ala3 NHMe." ColabFit, 2023.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements C (28.57%)
H (52.38%)
N (9.52%)
O (9.52%)
Number of Data Objects 85,109
Number of Configurations 85,109
Number of Atoms 3,574,578
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects Too many to display
ColabFit ID DS_l6awe3jnivnm_0
Files colabfitspec.json

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