请教大神GROMACS能得到偶极距的数据么
本人刚刚接触分子动力学，目前的研究方向为蛋白质的水合层研究，目前用GROMACS正在运行，想根据偶极距做自相关函数模拟相关光谱，但是怎么从GROMACS里得到偶极距的数据呢？或者使用其他什么动力学软件可以得到偶极距的数据呢？请各位指教！If you know the position and the partial charge of the atoms in one molecule, you can sure get the dipole moment of the molecule based on basic function here: http://en.wikipedia.org/wiki/Electric_dipole_moment.
But if you want to get it directly from gromacs, I havent seen it before, maybe you need some programming to obtain the value you wanted. leos 发表于 2014-2-25 18:58 static/image/common/back.gif
If you know the position and the partial charge of the atoms in one molecule, you can sure get the d ...
多谢版主~！我大概明白文献是如何得到偶极距的了。
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