Dataset

MD22_AT_AT_CG_CG




Species content of dataset


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Name :
MD22_AT_AT_CG_CG
ColabFit ID :
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.
Num. Configurations :
10,153
Num. Atoms :
1,198,054
Downloads :
101
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
C (32.2%) H (35.59%) N (25.42%) O (6.78%)
Methods :
DFT-PBE+MBE
Software :
FHI-aims
Data Source Link :
Configuration Sets by Name :
Configuration Sets by ID :

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