MD22_DHA

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.

本数据集包含取自MD22基准测试集的二十二碳六烯酸（DHA, docosahexaenoic acid）分子动力学（MD, Molecular Dynamics）轨迹。MD22基准测试集是一组数据集的集合，可视为MD17基准数据集的更新版本，其在体系尺寸、分子柔性及非局域性程度方面设置了更多挑战性场景。MD22基准测试集涵盖的数据集包括：蛋白质Ac-Ala3-NHMe、脂质二十二碳六烯酸、碳水化合物水苏糖（stachyose）、核酸AT-AT与AT-AT-CG-CG，以及巴基球捕获器和双壁纳米管超分子体系的分子动力学轨迹。如sgdml.org所示，上述每个体系均以独立数据集的形式收录于本数据集。所有计算均采用FHI-aims与i-Pi软件完成，理论级别为DFT-PBE+MBD。轨迹采样温度区间为400~500 K，时间分辨率为1飞秒（fs）。

搜集汇总

背景与挑战

背景概述

MD22_DHA数据集是MD22基准集中关于DHA（二十二碳六烯酸）的分子动力学轨迹数据，包含69,744个构型和约390万原子，用于数据驱动的原子间势能研究。该数据集采用DFT-PBE+MBD方法计算，提供原子力和能量属性，轨迹在400-500 K温度下以1 fs分辨率采样，是MD17基准集的更新版本，具有更大系统规模和更高计算挑战性。