2021-07-21 11:35 Molecular dynamics is a set of molecular simulation methods that encompass physics, mathematics, and chemistry. It mainly relies on Newtonian mechanics to simulate the motion of a molecular system and to extract samples from a system composed of different states of the molecular system, thereby calculating the configuration integral of the system. Based on the result of the integral, the thermodynamic quantities and other macroscopic properties of the system are further calculated.
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