colabfit/MD22_Ac_Ala3_NHMe

MD22 Ac Ala3 NHMe数据集包含42个原子的四肽Ac-Ala3-NHMe的分子动力学轨迹。MD22是一个包含多个数据集的基准集，可以看作是MD17基准数据集的更新版本，包含了更大系统尺寸、更高的灵活性和非局域性程度的挑战。该数据集使用FHI-aims和i-Pi软件在DFT-PBE+MBD理论水平上进行计算，轨迹在400-500 K温度下以1 fs分辨率进行采样。数据集中的列以dataset_为前缀，存储了额外的详细信息。

The MD22 Ac Ala3 NHMe dataset contains molecular dynamics trajectories of the 42-atom tetrapeptide Ac-Ala3-NHMe. MD22 is 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. Calculations were performed using FHI-aims and i-Pi software at the DFT-PBE+MBD level of theory, with trajectories sampled at temperatures between 400-500 K at 1 fs resolution. Additional details are stored in dataset columns prepended with dataset_.