他们的工作纯粹是理论上的，并且使用了一个水分子模型有缺陷的分子动力学力场。
The work here is purely theoretical and uses a molecular dynamics forcefield with an imperfect model of water behavior.
你可以用下面的问题提问：分子动力学理论问题基于什么样的事实？
you might start with asking questions: What are the facts that underlie the molecular kinetic theory of matter?
第二章介绍我们所要用到的理论知识，主要是涉及分子动力学，分子势能函数和分子结构。
The chapter two introduces the theories which we use, mainly involving the molecular dynamics, the molecular potential energy function and molecular structures.
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