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SinCris
Suites for small molecules 

home    software section

Author: James V. Silverton, jvs@helix.nih.gov

This is the result of my searches so far.

I am grateful for many suggestions and considerable help from Lachlan Cranswick and John Huffman and also Marcus Bond ( http://mbond2.st.semo.edu:80/xtal/crystaled.html) who also is developing a list and advice to beginners.

My conclusion is that there are four suites of programs with the appropriate characteristics:-

  1. Appropriate for small molecules.
  2. Perform structure solution and refinement
  3. Have graphics display component
  4. Easily acquired from a single source
  5. Capable of running on a PC
It is appreciated that such suites may be more useful to a beginner than to professional crystallographer who obviously will put together a set from as many sources as necessary. The prices given are in US currency.

1. Xtal3.4:

Will run on a PC under Linux (or other Unices), requires compilation, linking etc.

Price: $1250.

Email: xtal@crystal.uwa.edu.usa

See also Xtal in this database

2. Absen/Shelxs/Shelxl/Genins/Ortex:

Will run on a PC under DOS and Windows of most flavors. Anonymous FTP: ftp balor.ucg.ie /pub/shelx and /pub/ortex5, URL: http://balor.ucg.ie/software.html

See also Shelx, Ortex in this database E-mail: p.mcardle@ucg.ie

3. TeXsan for Windows:

For Windows 95 and NT.

Price: $2500 for first copy, $1000 for second, $500 for subsequent with a dongle. URL: http://www.msc.com

Contact: Dr. Beverley Vincent 713-363-1033, Fax: 364-3628

4. SHELXTL-5:

For PCs and other minicomputers.

Price: $5000 for a PC. Siemens Analytical X-ray Systems: Part no. 843/00430
Phone: 608-276-3000 Fax: 608-276-3006

URL: http://www.siemens-xray.com:80/Products/SHELXTL

5. CRYSTALS/CAMERON with SIR92 and SHELXS

(includes extensive graphics).

Runs under DOS on any PC with 8Mb memory and 10Mb free disk space.

Price: free to non-profit institutions.

E-mail: david.watkin@chemical-crystallography.oxford.ac.uk

Dr. James V. Silverton jvs@helix.nih.gov
301-496-1515 (OFFICE) 301-402-3404 (FAX)
NHLBI/LBC, 10/7N-307, 10 CENTER DR MSC 1676,
BETHESDA MD 20892-1676 USA

Windows versions of ABSEN SHELXS and SHELXL using fast optimised code for pentium PC are available from http://balor.ucg.ie/software.html

6.Structure Determination Package SDP

Graphical interface: molecular graphics fully integrated.

Intended for Windows 95 and 3.1.

Prices for download:
academic site license: US$1995 310,000 yen
industrial site license: US$3995 590,000 yen
optional discs: $50
optional hardcopy documentation: $50

Contact: Bert Frenz (bert@bafrenz.com)
B.A. Frenz & Associates Inc., 2013 Oakwood Trail,
College Station, TX 77845 USA
+1 409-694-9850.
URL:http://www.bafrenz.com (very full details available)

Please send your comments and your suggestions to Yves Epelboin, epelboin@lmcp.jussieu.fr .


Last update May 29 1997 Y.E.
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