MD22_Ac_Ala3_NHMe

Dataset containing MD trajectories of the 42-atom tetrapeptide Ac-Ala3-NHMe 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.

本数据集包含来自MD22基准测试集的42原子四肽Ac-Ala3-NHMe的分子动力学（Molecular Dynamics, MD）轨迹。MD22是一组基准数据集集合，可视为MD17基准数据集的更新版本，在体系规模、分子柔性及非局域性程度方面包含更多挑战。MD22收录的数据集涵盖：蛋白质Ac-Ala3-NHMe的分子动力学轨迹、脂质DHA（二十二碳六烯酸，docosahexaenoic acid）、碳水化合物水苏糖、核酸AT-AT与AT-AT-CG-CG，以及“巴基球捕获器”和双层纳米管超分子。正如sgdml.org中所示，上述每个体系均以独立数据集的形式收录于此。计算采用FHI-aims与i-Pi软件，基于DFT-PBE+MBD理论级别完成。轨迹在400 K至500 K的温度区间内以1飞秒（fs）的分辨率采样得到。

搜集汇总

背景与挑战

背景概述

MD22_Ac_Ala3_NHMe数据集包含42原子四肽Ac-Ala3-NHMe的分子动力学轨迹，是MD17基准集的更新版本，提供更大的系统规模和更复杂的非局部性挑战。数据通过DFT-PBE+MBD理论计算，采样温度400-500 K，包含85,099个构型和3,574,158个原子，主要元素为碳、氢、氮和氧。