[gmx-users] dipole moment of molecule of trans and cis azobenzene ?
chihying2008 at gmail.com
Thu Aug 26 21:56:16 CEST 2010
The charges of azobenzene from the authors, who made the QM/MM simulations
and fit some experimental data about the azobenzene.
On 2010-08-26 18.59, Chih-Ying Lin wrote:
> 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
> => how can I calculate the dipole moment from the given partial charges
> for each atom?
mu = sum_i q r
> Thank you
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