From: Philippe Bopp / temporary (
Date: Fri Feb 10 2012 - 07:43:17 CST


 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?



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       (private)
Philippe.Bopp AT (office)