[gmx-users] dipole moment of molecule of trans and cis azobenzene ?
chihying2008 at gmail.com
Thu Aug 26 18:59:53 CEST 2010
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
=> how can I calculate the dipole moment from the given partial charges for
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