VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_cmm.chem.upenn.edu)
Date: Mon Feb 05 2007 - 12:04:12 CST

On Mon, 5 Feb 2007, John Stone wrote:

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

no problem here. for the sake of completeness, you can also consider
SI units (although nobody i know really uses them unless forced by
a journal).

axel.

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

-- 
=======================================================================
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.