What Is Molecular Dynamics?
Molecular dynamics is a comprehensive technology that combines physics, mathematics, and chemistry. Molecular dynamics is a set of molecular simulation methods. This method mainly relies on Newtonian mechanics to simulate the motion of a molecular system, in order to extract samples from a system composed of different states of the molecular system, to calculate the configuration integral of the system, and to use the Based on the results of the type integral, the thermodynamic quantities and other macroscopic properties of the system are further calculated.
- 1980: Kinetic method under constant pressure
- 1983: Non
- Initial configuration
- The first step in molecular dynamics simulation is to determine the initial configuration. A low-energy initial configuration is the basis for molecular simulation. Generally, the initial configuration of molecules mainly comes from experimental data or quantum chemical calculations.
- Molecular dynamics can be used for ensemble calculations such as NPT, NVE, NVT, etc.
- Molecular dynamics simulation is an effective method for studying the microworld. Its potential function and numerical algorithms have a large impact on the accuracy of the simulation. In order to improve the accuracy of the potential function, molecular dynamics will be calculated from the ground up based on local density universal theory. The combination of analytical parameter fitting and Monte Carlo method is expected to become the best method for studying potential functions. With the continuous improvement of computer performance, the application range of ab initio molecular dynamics, which is free of empirical potential functions, will continue to expand. Accuracy will also continue to increase. Therefore, ab initio calculation of molecular dynamics will become the main development direction of molecular dynamics simulation in the future.
- The high-speed and high-efficiency of numerical algorithms is also a goal that people have been struggling with. The multiple time width method recently proposed may reduce the calculation time and may become a more promising numerical integration algorithm in molecular dynamics methods. Molecular dynamics methods and The combination of other calculation methods, such as finite element method, simulated quenching method, and Monte Carlo method, will also become one of the future development directions [1] .