[gmx-users] dipole moment of molecule of trans and cis azobenzene ?

[Chih-Ying Lin]

HI
The charges of azobenzene from the authors, who made the QM/MM simulations
and fit some experimental data about the azobenzene.



Thank you
Lin



On 2010-08-26 18.59, Chih-Ying Lin wrote:
>
> Hi
> The partial charges of the trans and cis azobenzene are given as point
> charges lied on each atom center in my MD simulation.
>
>
and where do you get the charges from?

> It is supposed that the real molecule of trans-azobenzene has a lower
> dipole moment than the cis one. So, the real molecule of
> trans-azobenzene is supposed to be more hydrophobic than the cis one.
>
>
>
> However, in my MD simulation =>
> "The partial charges of the trans and cis azobenzene are given as point
> charges lied on each atom center."
> => Is my trans-azobenzene molecule structure more hydrophobic than the
> cis-one?
> => how can I calculate the dipole moment from the given partial charges
> for each atom?
>
mu = sum_i q r

Or g_dipoles.

>
> Thank you
> Lin
>
>
>
>
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