Source Data for the publication: "First-principles modeling reveals energy flow in Photosystem II under low and high-light conditions"

The file "refined_structure_PSII.pdb" contains the refined structure employed for QM/MMPol calculations. The file "Hamiltonian.csv" contains the full exciton Hamiltonian for the 318-pigments aggregate of PSII.文件"refined_structure_PSII.pdb"中存储了用于QM（量子力学，Quantum Mechanics）/MMPol（可极化分子力学，Molecular Mechanics Polarizable）计算的精修结构。 文件"Hamiltonian.csv"中存储了PSII（光系统II，Photosystem II）的318个色素聚集体的完整激子哈密顿量（exciton Hamiltonian）。