VMD-L Mailing List

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

 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?

 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)
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