Cartesian coordinates of 6-AIH+ (cc-pVDZ)

This dataset contains all the XYZ coordinates of the protonated 6-azaindole molecule extracted from NAMD simulations. The molecular geometries are represented as flattened vectors with 3<i>N</i> columns, where N = 16 is the number of atoms. Each row of the dataset correspond to a frame of the dynamics for each one of the 50 simulated trajectories. The geometries extracted from the 50 trajectories where stacked to build the dataset.

本数据集收录了从NAMD模拟中提取的全部质子化6-氮杂吲哚（6-azaindole）分子的XYZ坐标。其分子几何构型以包含3N列的展平向量形式表征，其中N=16为原子总数。数据集的每一行均对应50条模拟轨迹中各条轨迹的一个动力学帧。从50条模拟轨迹中提取的分子几何构型经堆叠后，构建得到本数据集。