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.
Figure 1. Molecular dynamics simulation.
Molecular dynamics can be used to calculate NPT, NVE, NVT and other ensembles. It is a thermodynamic calculation method based on the determinism of Newtonian mechanics. Compared with the Monte Carlo method, it has higher accuracy and validity in calculating macroscopic properties, which can be widely used in various fields such as physics, chemistry, biology, materials, and medicine. By using molecular dynamics, we can attain the following messages but not limit to:
Molecular dynamics is used in many fields of science:
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