评述了四种常用的分子模拟方法:量子力学法、蒙特卡洛法、分子力学法和分子动态法。四种方法各有优势,共同成为分子模拟的组成部分。综述了分子模拟法在高聚物中的应用,最后介绍了分子模拟的发展趋势。 Four commonly used molecular modeling methods are reviewed: quantum mechanics, Monte Carlo, molecular mechanics, and molecular dynamics. Each of the four methods has its own advantages and together they become part of the molecular simulation. The application of molecular simulation in polymers was reviewed. Finally, the development trend of molecular simulation was introduced.