AIMD-Chig: exploring the conformational space of 166-atom protein Chignolin with ab initio molecular dynamics

AIMD-Chig is an MD dataset including 2 million conformations of 166-atom protein Chignolin sampled at the density functional theory (DFT) level with 7,763,146 CPU hours. 10,000 conformations were initialized covering the whole conformational space of Chignolin, including folded, unfolded, and metastable states. Ab initio simulations were driven by M062X/6-31G* with a Berendsen thermostat at 340K. We reported coordinates, energies, and forces for each conformation.