<br>HI<br>From David => dipole moment = mu = sum_i q r.<br>is that sum of partial charges * r ?<br>what is the " r " ? <br><br>Thank you<br>Lin<br><br><br><br>On 2010-08-26 18.59, Chih-Ying Lin wrote:<br>
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> Hi<br>
> The partial charges of the trans and cis azobenzene are given as point<br>
> charges lied on each atom center in my MD simulation.<br>
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and where do you get the charges from?<br>
<br>
> It is supposed that the real molecule of trans-azobenzene has a lower<br>
> dipole moment than the cis one. So, the real molecule of<br>
> trans-azobenzene is supposed to be more hydrophobic than the cis one.<br>
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><br>
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> However, in my MD simulation =><br>
> "The partial charges of the trans and cis azobenzene are given as point<br>
> charges lied on each atom center."<br>
> => Is my trans-azobenzene molecule structure more hydrophobic than the<br>
> cis-one?<br>
> => how can I calculate the dipole moment from the given partial charges<br>
> for each atom?<br>
><br>
mu = sum_i q r<br>
<br>
Or g_dipoles.<br>
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><br>
> Thank you<br>
> Lin<br>
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