From: Axel Kohlmeyer (
Date: Tue Jun 28 2011 - 09:48:33 CDT

On Tue, Jun 28, 2011 at 5:48 AM, Chathurika Abeyrathne
<> 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.


> Thank you.
> Regards,
> Chathurika.

Dr. Axel Kohlmeyer
Institute for Computational Molecular Science
Temple University, Philadelphia PA, USA.