VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Mon Aug 19 2013 - 10:45:40 CDT

Hi,
  See the text command "measure dipole":

vmd > measure dipole
measure dipole <sel> [-elementary|-debye] [-geocenter|-masscenter|-origincenter]

Cheers,
  John Stone
  vmd_at_ks.uiuc.edu

On Sat, Aug 17, 2013 at 08:32:42PM -0500, Ganesh Kamath wrote:
> Yes. I tried but the GUI doesn't show all the residues on the screen. Is
> there a way to not use the visualization GUI and calculate the dipoles.
>
> ganesh
>
> On Aug 17, 2013 4:58 PM, "Boris Steipe" <boris.steipe_at_utoronto.ca> wrote:
>
> Can't you just edit the script?
> B.
>
> On 2013-08-17, at 3:10 PM, Ganesh Kamath wrote:
>
> > Hi,
> >
> > I am interested in calculating the dipole moment of all the
> molecules in the system ( one molecule at a time). The present script
> limits it to 6 at a time. I could increase it to 30. Is there a way I
> could increase it to a number I could input.
> >
> > Any help will be greatly appreciated.
> >
> >
> > thanks,
> > ganesh 

-- 
NIH Center for Macromolecular Modeling and Bioinformatics
Beckman Institute for Advanced Science and Technology
University of Illinois, 405 N. Mathews Ave, Urbana, IL 61801
http://www.ks.uiuc.edu/~johns/           Phone: 217-244-3349
http://www.ks.uiuc.edu/Research/vmd/