VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Mon Feb 05 2007 - 10:32:40 CST

Hi,
  In order to make this simpler going forward,
I'm adding "-elementary" and "-debye" flags to the "measure diple"
command so you can get the units you want. Without changing the required
syntax, the defualt would have to remain remain elementary charges/Angstrom
since there are scripts in the field using/assuming that behavior.
Comments/suggestions welcome.

  John Stone
  vmd_at_ks.uiuc.edu

On Fri, Feb 02, 2007 at 07:28:15PM -0500, Axel Kohlmeyer wrote:
> On Fri, 2 Feb 2007, Kim Gunnerson wrote:
>
> KG> Hi,
> KG>
>
> KG> When I use the measure dipole $sel command I get what appears to be
> KG> a vector. What are the units for the vector?
>
> elementary charge per angstrom, if i remember correctly.
>
> to convert to Debye you need to multiply with 4.77350732929
>
> axel.
>
>
> KG>
> KG> Thanks
> KG>
> KG> Kim Gunnerson
> KG> Department of Chemistry
> KG> University of Washington
> KG>
>
> --
> =======================================================================
> Axel Kohlmeyer akohlmey_at_cmm.chem.upenn.edu http://www.cmm.upenn.edu
> Center for Molecular Modeling -- University of Pennsylvania
> Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
> tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425
> =======================================================================
> If you make something idiot-proof, the universe creates a better idiot. 

-- 
NIH Resource for Macromolecular Modeling and Bioinformatics
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Email: johns_at_ks.uiuc.edu                 Phone: 217-244-3349
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