VMD-L Mailing List

From: Edward Lyman (edward.lyman_at_gmail.com)
Date: Tue May 11 2010 - 15:35:56 CDT

Turns out the -debye flag works alright...it might instead be an issue with
the -masscenter flag...here are the results of three calls to measure dipole
($water is a single water molecule):

measure dipole $water
0.0162629652768 0.0496227815747 -0.485804975033

measure dipole $water -debye
0.0781143456697 0.23834836483 -2.33342051506

measure dipole $water -debye -masscenter
0.0162629652768 0.0496227815747 -0.485804975033

Thx,
E

On Tue, May 11, 2010 at 2:29 PM, Axel Kohlmeyer <akohlmey_at_gmail.com> wrote:

> On Tue, May 11, 2010 at 3:47 PM, Edward Lyman <edward.lyman_at_gmail.com>
> wrote:
> > Dear all,
> >
> > According to the vmd manual, you can switch the output of "measure
> dipole"
> > to units of debye with the flag "-debye". However, I get exactly the same
> > result regardless of whether I use the -debye or the -elementary flag.
> >
> > Any thoughts on what is happening here?
>
> perhaps a typo.
> what is the _exact_ command line that you use?
>
> cheers,
> axel.
>
>
> > Thx,
> > Ed
> >
> >
>
>
>
> --
> Dr. Axel Kohlmeyer akohlmey_at_gmail.com
> http://sites.google.com/site/akohlmey/
>
> Institute for Computational Molecular Science
> Temple University, Philadelphia PA, USA.
>