请教大神GROMACS能得到偶极距的数据么

伤心无害

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！

leos

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.

伤心无害

leos 发表于 2014-2-25 18:58

                               
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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。