From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Fri Feb 10 2012 - 08:38:12 CST

salut philippe,

On Fri, Feb 10, 2012 at 8:43 AM, Philippe Bopp / temporary
<philippebopp_at_yahoo.com> wrote:
>
>  Hi
>
>  I have VMD 1.9 on one machine, VMD 1.8.7 on another, with
>  access to the same data.
>
> - I have the configurations as an xyz-file
>
> - I have the charges in the file: charges.dat
>
>  I use the Analysis -> IR spectral .... feature
>
>  I select the molecule in VMD 1.9, which is done automatially in vmd 1.8.7
>
>  I get (in both cases?) the charges from the file charges.dat using the
>   'Utilities' button in the IR Spectra ... window.
>
>   It works fine in vmd 1.8.7
>
>  In VMD 1.9 I get: "Insufficient charges to form a dipole.
>  Please check your selection (it is all) load proper topology
>  file or assign charges manually" (which I would not know how
>  to do)
>
>  Why are the charges OK in VMD1.8.7 (I have only O -0.66 and
>  H 0.33, but tried also other cases) and not in 1.9?

because the version of the irspecgui plugin in vmd 1.9
has a bug that was introduced when fixing another bug.

revision 1.14
date: 2011/07/14 17:29:30; author: akohlmey; state: Exp; lines: +8 -4
correct bug when reading charges from external file.
bug reported by andreas kukol.
step plugin version number to 1.2.
----------------------------
revision 1.13
date: 2010/04/15 14:21:37; author: akohlmey; state: Exp; lines: +17 -4
protect against trying to set charges with no molecule present or selected.

the version in the recently released vmd 1.9.1 is ok.

axel.

>
>
>  thanks
>
>
>  Philippe
>
>
>
>
>
> With VMD 1.8.7 it computes the spectrum
>
> With VMD 1.9 I get an error
>
>
> With vmd 1.8.7 I ca
>
> -----------------
> Philippe A. Bopp
>
> philippebopp AT yahoo.com       (private)
> Philippe.Bopp AT u-bordeaux1.fr (office)
> -----------------
>
>
>
>

-- 
Dr. Axel Kohlmeyer
akohlmey_at_gmail.com  http://goo.gl/1wk0
College of Science and Technology
Temple University, Philadelphia PA, USA.