colabfit/MD22_DHA

MD22 DHA数据集包含来自MD22基准集中的DHA（二十二碳六烯酸）分子的MD轨迹。MD22是一组数据集的集合，可以看作是MD17基准数据集的更新版本，包含更多关于系统大小、灵活性和非局部性的挑战。该数据集中的MD轨迹包括蛋白质Ac-Ala3-NHMe、脂质DHA、碳水化合物蔗糖、核酸AT-AT和AT-AT-CG-CG以及巴克球捕捉器和双层纳米管超分子。每一个都在这里作为一个独立的数据集，如在sgdml.org上所示。计算使用FHI-aims和i-Pi软件在DFT-PBE+MBD理论水平上进行。轨迹在400-500 K的温度下以1 fs的分辨率进行采样。数据集中的额外细节存储在以"dataset_"为前缀的列中。

Dataset containing MD trajectories of DHA (docosahexaenoic acid) 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. Additional details stored in dataset columns prepended with "dataset_".