New WinGX 1.63 Small Molecule Single Crystal Suite by Louis Farrugia now Available.

Lachlan Cranswick l.cranswick at dl.ac.uk
Thu May 4 04:23:57 EST 2000


The latest Version of WinGX 1.63 single Crystal suite for 
Windows is now available on the web (including CCP14 regional 
mirrors in UK, Canada and Australia).

 http://www.chem.gla.ac.uk/~louis/wingx/

CCP14 based Mirrors:
 http://www.ccp14.ac.uk/ccp/web-mirrors/farrugia/~louis/wingx/
 http://ccp14.sims.nrc.ca/ccp/web-mirrors/farrugia/~louis/wingx/
 ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/farrugia/~louis/wingx/index.html

The full range of downloadable crystallographic software for Windows 
(Dirdif, Platon, GUI WinORTEP, THMA, STRUPLO for Windows, CROMER, etc) 
is viewable at:
 http://www.chem.gla.ac.uk/~louis/software/

CCP14 based Mirrors:
 http://www.ccp14.ac.uk/ccp/web-mirrors/farrugia/~louis/software/
 http://ccp14.sims.nrc.ca/ccp/web-mirrors/farrugia/~louis/software/
 ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/farrugia/~louis/software/index.html

---

To use Shelx, Sir and Dirdif within WinGX, you need to be a registered 
user of these programs.  These programs are freely available for academic 
use:
  http://shelx.uni-ac.gwdg.de/SHELX/
  http://area.ba.cnr.it/IRMEC/SirWare_main.html
  http://www-sci.sci.kun.nl/xtal/documents/software/dirdif.html

---

The biggest difference that may be noticed from the most recent version
of WinGX is the SXGRAPH program.  This is a GUI Shelx INS/RES editor 
displaying the structure at all times.  Options include restraints, hydrogen
addition - and manipulating/pruning fragments for immediate
passing into the DIRDIF Fragment searching option (File, Save ATMOD file)
The Shelx INS file can be previewed and manually edited; as well
as the Shelx LST file viewed.  The structure can be X-Y rotated, 
Z rotated, zoomed and translated.  Structures can be assembled,
grown, inverted, etc.  Various options for selecting and 
unselecting atoms are available.  SXGRAPH can import
Shelx and CIF files.  Other file formats (PDB, Crystals, CSSR, 
GSAS, LHPM, Fullprof, MOL, MDL, SPF, etc) can be imported by using
the GUI WinORTEP software that is also available via the 

While for a powder diffraction problem, there is an example
of using SXGRAPH to trim an imported fragment then pass it on 
to Dirdif for Windows fragment searching at:
  http://www.ccp14.ac.uk/solution/powder_structure_solution_pathways/cimetidine_frag_dirdif.html

---- 

A list of "some" the functionality:

 Based around Shelxl93 and Shelxl97 for refinement;

 Plugin structure solution options include (at the click of a button):
       Shelx97/86, Sir97/92, Patsee and Dirdif 

 Handles X-ray or Neutron data.

 Fourier Map Generation and Viewing.  Now comes with a separate 
   MAPVIEW program as well as linking into Michal Husak's Marching
   Cubes for Windows software.

 Variety of structure Quality Checking and validation -  
   including Platon for Windows

 Absorption Correction: Blessing DREAR software, Mumerical 
    methods (Gaussian, Analytical, Spherical, Cylindrical), 
    semi empirical methods, Difabs style methods, viewing of
    the face defined crystal.

 Structure Viewing via Cameron, Platon, GUI WinORTEP, GUI WinSTRUPLO,
  with links to Shakal for Windows.

 Photo realistic rendoring of crystal strutures using either Raster3D
    or Povray.

 Special Hydrogen addition options using a GUI XHYDEX and a GUI 
   CALC-OH.

 HKL Data visualisation and processing.

 Powder Pattern Calculation,

 Importing and exporting of structure models.  (CIF structure 
   and HKL files)

 (A possibly a few 100(?) other programs helpful for single crystal
  and structure analysis)

----

The complete list of improvements (which are many and varied)
can be read on:
  http://www.chem.gla.ac.uk/~louis/wingx/install.htm

Slightly out of date WinGX tutorials are also available
from the CCP14 web site:
   http://www.ccp14.ac.uk/tutorial/wingx/index.html
 

Lachlan.

NOTE: 
To obtain the WinGX password, E-mail the automatic WinGX responder 
at wingx at chem.gla.ac.uk with the word PASSWORD in the subject line 
to obtain the current password.  Nothing sinister here, the software 
is free for academics and Louis likes to announce updates and 
bug fixes to users. 

To obtain the GIU WinORTEP password, E-mail the automatic ORTEP 
responder at ortep3 at chem.gla.ac.uk with the word ORTEP3 in the   
subject line to obtain the current password. Again, nothing sinister 
here, the software is free for academics and Louis likes to announce 
updates and bug fixes to users. 



======================
Lachlan M. D. Cranswick

Collaborative Computational Project No 14 (CCP14)
    for Single Crystal and Powder Diffraction
Daresbury Laboratory, Warrington, WA4 4AD U.K
Tel: +44-1925-603703  Fax: +44-1925-603124
E-mail: l.cranswick at dl.ac.uk  Ext: 3703  Room C14
                           http://www.ccp14.ac.uk






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