New WinGX 1.63 Small Molecule Single Crystal Suite by Louis Farrugia now Available.
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).
CCP14 based Mirrors:
The full range of downloadable crystallographic software for Windows
(Dirdif, Platon, GUI WinORTEP, THMA, STRUPLO for Windows, CROMER, etc)
is viewable at:
CCP14 based Mirrors:
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
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:
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
Special Hydrogen addition options using a GUI XHYDEX and a GUI
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:
Slightly out of date WinGX tutorials are also available
from the CCP14 web site:
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
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