分子動力学法
Molecular dynamics (MD) is a computational method for simulating interactions between molecules and their atoms during a given period of time. This method allows the observation of the behavior of molecules and their interactions, considering the system as a whole. To calculate the behavior of the systems and, thus, determine the trajectories, an MD can use Newton's equation of motion, in addition to using molecular mechanics methods to estimate the forces that occur between particles (force fields).