VMD-L Mailing List

From: Alexandre A. Vakhrouchev (makaveli.lcf_at_gmail.com)
Date: Sat Jun 07 2008 - 13:25:40 CDT

Thanks Axel!

2008/6/7 Axel Kohlmeyer <akohlmey_at_cmm.chem.upenn.edu>:
> On Sat, 7 Jun 2008, Alexandre A. Vakhrouchev wrote:
>
> AV> Hi!
> AV>
> AV> To which point of molecule does dipole moment corresponds? I'd like to
> AV> get angle between dipole vector and axis of nano channel, so should I
> AV> take geometric center of molecule or weighted one?
>
> the dipole vector of a molecule has no reference point
> (it is not a "point dipole") as its value is by definition
> translationary invariant.
>
> thus your choice of center can be to your liking.
> for the dipole monitor plugin, i chose the geometric
> center (for simplicity since it does not depend on
> additional information to present and/or correct).
>
> cheers,
> axel.
>
>
> AV>
> AV> Thank you!
> AV>
> AV>
>
> --
> =======================================================================
> Axel Kohlmeyer akohlmey_at_cmm.chem.upenn.edu http://www.cmm.upenn.edu
> Center for Molecular Modeling -- University of Pennsylvania
> Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
> tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425
> =======================================================================
> If you make something idiot-proof, the universe creates a better idiot.
> 

-- 
Best regards,
Dr. Alexander Vakhrushev
Institute of Applied Mechanics
Dep. of Mech. and Phys.-Chem.
of heterogeneous mediums
UB of Russian Academy of Sciences
34 T. Baramzinoy St.
Izhevsk, Russia 426067
----------------------------------
С уважением,
 Вахрушев Александр Александрович
к.ф.-м.н., с.н.с.
Институт прикладной механики
Уральского Отделения
Российской Академии Наук
426067, г. Ижевск
ул. Т. Барамзиной 34
+7(3412)21-45-83