Re: [sdpd] Putting a molecule on a symmetry axis in Espoir

[Jacco van de Streek <streek...@ccdc.cam.ac.uk>]

Armel Le Bail wrote:
> 
> Hello,
> 
> >like to treat it as a rigid group, but keep it on the axis - allowing it to
> >move up and down the axis and also rotate.  Is this possible in Espoir?
> 
> No, translations and rotations are produced randomly, not
> along a given axis. But if Espoir has produced a model
> sufficient for starting the structure refinement, the final
> adjustments should preferably be done by the Rietveld
> method. However, possibly other software can do that job ?

DASH can do this. You can obtain a free evaluation copy, valid for two months,
by sending an e-mail to mailto:admin...@ccdc.cam.ac.uk.

The main DASH web page is:

http://www.ccdc.cam.ac.uk/prods/dash/index.html

Fixing an axis may have some subtle issues, mainly the initial orientation and
the occupancies of atoms on special positions. If you ever decide to use DASH,
you can e-mail me for assistance if needed.

Best wishes,
-- 
Jacco van de Streek
Research Scientist
Cambridge Crystallographic Data Centre
Cambridge, United Kingdom

------------------------ Yahoo! Groups Sponsor ---------------------~-->
Buy Ink Cartridges or Refill Kits for your HP, Epson, Canon or Lexmark
Printer at MyInks.com. Free s/h on orders $50 or more to the US & Canada.
http://www.c1tracking.com/l.asp?cid=5511
http://us.click.yahoo.com/mOAaAA/3exGAA/qnsNAA/UIYolB/TM
---------------------------------------------------------------------~->

 

Your use of Yahoo! Groups is subject to http://docs.yahoo.com/info/terms/