“…In this study, the COMPASS II force field is used in all MD simulations, which has been widely verified and can provide accurate predictions for the fundamental properties of the systems and materials in this paper, such as conformation, density, vibration, cohesive energy, and thermodynamic characteristics. − In MD simulation, AP is treated as a rigid body due to its relatively low vibration, and the integration time step is set to 0.5 fs unless otherwise mentioned. For different models, MD simulations of 0.5–1 ns are conducted, and the thermodynamic data and snapshots of configurations are captured every 1 ps for analysis.…”