MD22 double walled nanotube

Dataset containing MD trajectories of the double-walled nanotube supramolecule 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.

本数据集收录了由MD22基准集提供的双层壁纳米管超分子分子动力学（MD）轨迹。MD22基准集构成了一个数据集集合，被视为MD17基准数据集的更新版本，其中包含了更多关于系统规模、柔韧性和非局域性的挑战。MD22数据集包括蛋白质Ac-Ala3-NHMe的MD轨迹；脂质DHA（二十二碳六烯酸）；碳水化合物淀粉寡糖；核酸AT-AT和AT-AT-CG-CG；以及富勒烯捕捉器和双层壁纳米管超分子。这些内容均以独立数据集的形式收录于本数据集中，如sgdml.org所示。计算采用FHI-aims和i-Pi软件在DFT-PBE+MBD理论水平上进行。轨迹在400-500K的温度范围内，以1飞秒的分辨率进行采样。