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

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

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

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

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

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

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

HI From David = dipole moment = mu = sum_i q r. is that sum of partial charges * r ? what is the r ? 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.