Hi
The partial charges of the trans and cis azobenzene are given as point charges lied on each atom center in my MD simulation.
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?
Thank you
Lin
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Received on Thu Aug 26 2010 - 10:30:05 PDT
