Name: MD22 AT AT CG CG
License: CC0-1.0

Dataset

MD22_AT_AT_CG_CG

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Name	MD22_AT_AT_CG_CG
Extended ID	MD22_AT_AT_CG_CG__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_rx1ei5q0x9gy_0
Description	Dataset containing MD trajectories of AT-AT-CG-CG DNA base pairs 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/a87c6d4c https://commons.datacite.org/doi.org/10.60732/a87c6d4c https://doi.datacite.org/dois/10.60732%2Fa87c6d4c https://doi.org/10.60732/a87c6d4c Cite as: Chmiela, S., Vassilev-Galindo, V., Unke, O. T., Kabylda, A., Sauceda, H. E., Tkatchenko, A., and Müller, K. "MD22 AT AT CG CG." ColabFit, 2023. https://doi.org/10.60732/a87c6d4c. For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types	atomic_forces cauchy_stress energy
Elements	C (32.2%) H (35.59%) N (25.42%) O (6.78%)
Number of Configurations	10,153
Number of Atoms	1,198,054
Links	http://sgdml.org/ https://doi.org/10.1126/sciadv.adf0873
Configuration Sets by Name	(None)
Configuration Sets by ID	(None)
Calculated Properties	PO_1005265440064832861358250 PO_1038273300501404993339835 PO_1131189933085832110429833 PO_1166631198271554347290070 PO_1211746325398109553317387 PO_1290856964052564605790971 PO_1291296600816199867165049 PO_1310314350002678535735653 PO_1333048683907171984352428 PO_1341756082324341888094968 PO_1733251237262636841867918 PO_1836660842153377683324758 PO_1966003889626741805105215 PO_2028898150229076789660505 PO_2442883813184545269206824 PO_2578199160091217668727818 PO_2578757025394814337011531 PO_3312608930524441294654637 PO_3603233675817686340791281 PO_3894718658499431948794055 PO_4751718006388501663945939 PO_5268783784027426811032330 PO_5657137152234305655518473 PO_6258022237034657893821696 PO_6549286521969190567280678 PO_6573366045412145486551221 PO_7027536859770774215606978 PO_7126070130162937355606113 PO_7673593129609390797889252 PO_7761989386502438390120976 PO_8147796426075098342882550 PO_8263341341358729502583705 PO_8265911525580037961430396 PO_8430963648869439586371763 PO_8625473772220004251185141 PO_8745109555009885793442759 PO_9055286439976083977375898 PO_9062457647163348853135649 PO_9063261773088991454238545 PO_9615464908368264886998724 PO_9764717893699706473969629 PO_9794323240804456258378211
ColabFit ID	DS_rx1ei5q0x9gy_0
Files	colabfitspec.json

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