VMD-L Mailing List
From: Philippe Bopp / temporary (philippebopp_at_yahoo.com)
Date: Fri Feb 10 2012 - 07:43:17 CST
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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)
-----------------
- Next message: Axel Kohlmeyer: "Re: charges in VMD 1.9 vs. VMD 1.8.7"
- Previous message: Ajasja LjubetiÄ: "Re: Stand-alone VMD ?"
- Next in thread: Axel Kohlmeyer: "Re: charges in VMD 1.9 vs. VMD 1.8.7"
- Reply: Axel Kohlmeyer: "Re: charges in VMD 1.9 vs. VMD 1.8.7"
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