Dataset

MD22_Ac_Ala3_NHMe



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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 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
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
Links https://doi.org/10.1126/sciadv.adf0873
http://sgdml.org/
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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