Cartesian coordinates of 7-AIH+ (cc-pVDZ)

This dataset contains all the XYZ coordinates of the protonated 7-azaindole molecule extracted from NAMD simulations. The molecular geometries are represented as flattened vectors with 3N 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.