材料导报网-分子动力学模拟现状及其在材料科学中的应用 关键词 分子动力学模拟 进展 应用 能量 [gap=633]Key words the molecular dynamics simulation，progress，application，energy
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This review will outline the recent progress in flexible docking and focus on the molecular dynamics simulation techniques.
这篇综述概要介绍分子柔性对接技术的进展并重点介绍分子动力学模拟技术。
According to the time correlation function theory, the infrared spectrum of clusters can be calculated by using the molecular dynamics simulation.
根据时间关联函数理论，可以结合分子动力学模拟而计算团簇的红外吸收谱。
The molecular dynamics simulation method has been used to study the relation between the melting temperature and the cohesive energy of Pb nanofilms.
本文利用分子动力学方法研究了铅纳米薄膜的熔化温度与 结合能的 关系。
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