Re: Importing Rietveld Structure into Cerius?

Lachlan Cranswick ( lachlan@dmp.csiro.au )
Mon, 27 Nov 95 14:48:12 EST

> From: hewat@ill.fr (Alan Hewat, ILL Grenoble)
>
> Cerius knows lots of crystal formats (PDB, ShelX etc) as well as
> Rietveld DBWS and GSAS (optional modules). What do you want to
> do with it ? Cerius is a great system, but may be a little heavy if
> you only want to do something one-off, such as Rietveld or drawing
> a structure in 3D. BTW, Cerius (MS) and BioSym have now merged.
>
> Alan Hewat, ILL Grenoble, FRANCE fax (33) 76.48.39.06 hewat@ill.fr
> ftp://ftp.ill.fr/pub/dif http://193.49.43.3/dif/welcome.html
>

Initially, we just want to rotate and play with crystal structures
in real time to generate ideas - and then see what Cerius can do for us
(i.e., energy minimization, modelling crystal growth, etc).

The first hurdle is to work out what formats it can conveniently take
so we don't waste half a day struggling with file formats at a
remote location.

DBWS would probably be our preferred choice as it is very close
to the LHPM we routinely use in-house.

Cheers,

Lachlan.

-- Lachlan M.D. Cranswick          _--_|\  Lachlan.Cranswick@minerals.CSIRO.AUCSIRO - Division of Minerals   /CSIRO \ tel +61 3 9647 0367339 Williamstown Rd,           \_.--.*/ fax +61 3 9646 3223Port Melbourne, Australia, 3207      v   (http://www.dmp.csiro.au/tour/lachlan.htm - Still under construction)