From: Paweł Kędzierski (pawel.kedzierski_at_pwr.wroc.pl)
Date: Fri Mar 25 2011 - 02:55:54 CDT

On 24.03.2011 19:07, Donovan B.T. wrote:
> Getting measure dipole to work.
>
> I have a membrane system with water and I want to select a region and compute the dipole moment at that region. For a test case I tried just a single lipid, where this is selected as follows:
>
>
>>> set sel [atomselect top "resid 1"]
>>> $sel get name
>>>
> gives....
>
> C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 C13 C14 C15 C16 O17......etc etc
>
> now using
>
>>> measure dipole $sel
>>>
> 0.0 0.0 0.0
>
This may be too obvious, but have you checked this?:

$sel get charge

> and does this no matter what the molecule is including water. I'm not getting any measured vector for the measured dipole. It's probably something simple. Am I doing this the best way? I'm using the whole molecule as a test initially.
>
> Thanks
>
>