From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Tue Jun 28 2011 - 09:48:33 CDT

On Tue, Jun 28, 2011 at 5:48 AM, Chathurika Abeyrathne
<c.abeyrathne_at_student.unimelb.edu.au> wrote:
>
>
> Hi,
>
> I need to calculate the auto-correlation function (ACF) of total dipole
> moment of Methanol box.

> I obtained the total dipole moment from VMD and calculated the ACF manually.
> However, this gives negative values.

sorry, i don't understand. what gives negative values of what
when you are doing exactly what?

> In the selection tab i selected "all" the molecules. I didn't change the
> scale or radius.

what "scale" or "radius" are you talking about and how is
this related to computing the dipole moment.

> Do these things affect the total dipole moment.

what, "scale" and "radius". there is no relation. dipole
moment is about charges and positions.

axel.

> Thank you.
>
> Regards,
> Chathurika.
>

-- 
Dr. Axel Kohlmeyer
akohlmey_at_gmail.com  http://goo.gl/1wk0
Institute for Computational Molecular Science
Temple University, Philadelphia PA, USA.