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标题: 请问怎么找到各个分子的偶极矢量 [打印本页]

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Author:
yeahhanpei    时间: 2017-7-22 21:11
标题: 请问怎么找到各个分子的偶极矢量
一篇文中有这样的表述“To understand the orientation of AC molecules in the interfacial region, the orientation angle θ is defined as the angle formed between the AC dipole vector and the normal to the RDX crystal surface (i.e., the z-axis). The populations as a function of the AC centroid position projected to the z-axis and the cosine of the orientation angle q were calculated. ”
如上所述,要找到AC 分子的偶极矢量夹角与质心坐标的关系,我有两个问题:

1.在MS中怎么样才能找到AC分子的偶极矢量方向?
2.如何可以找到质心,对一个分子可以通过工具栏中的Centroid来找,但是因为此box中的AC分子比较多,一个一个的找很繁琐,想问下有木有简单的方法可以全部找出来?





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