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以单链聚乙烯为例，研究了多种对高分子体系进行分子动力学模拟的方法．结果表明，不同的力场条件可以导致明显不同的结果．在使用OPLS力场的真空条件下．在 100K体系出现了玻璃化现象，在200和 300K条件下体系出现了局部结晶现象，而在 400和 500K体系出现了熔化现象．在给定体系中加入周期性边界和在300K下进行分子动力学模拟，无序和结晶状态都具有一定的稳定性．
Taking single-chain polyethylene as an example, a variety of methods for the molecular dynamics simulation of polymer systems have been studied. The results show that different force field conditions can lead to significantly different results. Under the vacuum conditions using OPLS force field. Vitrification occurred in the 100K system. Local crystallization occurred at 200 and 300K, whereas melting occurred at 400 and 500K. Adding periodic boundaries to a given system and performing molecular dynamics simulations at 300 K, the disordered and crystalline states all have some stability.