Name: MD22_Ac_Ala3_NHMe Extended ID: MD22_Ac_Ala3_NHMe__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Muller__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 DOI: 10.60732/4bc7295f Calculated Property Types: atomic_forces energy Elements: C (28.57%) H (52.38%) N (9.52%) O (9.52%) Methods: DFT-PBE+MBE Software: FHI-aims Number of Configurations: 85,099 Number of Atoms: 3,574,158 Publication Link: https://doi.org/10.1126/sciadv.adf0873 Data Source Link: http://sgdml.org/