Journal of Applied Crystallography

Volume 45, Part 4 (August 2012)

computer programs

J. Appl. Cryst. (2012). 45, 855-861    [ doi:10.1107/S002188981201878X ]

FraGen: a computer program for real-space structure solution of extended inorganic frameworks

Y. Li, J. Yu and R. Xu

Abstract: The FraGen (framework generator) program has been developed for real-space structure solution. It has been designed especially for the generation of extended inorganic frameworks in a given unit cell. FraGen is based on the parallel tempering global optimization method. Various restraints can be introduced into FraGen, such as restraints on bonding geometry, relative reflection intensities and three-dimensional density maps. The basic inputs for FraGen are the space group and cell parameters. The number of unique atoms is not a necessary input, since it can be estimated from certain constraints. FraGen also has the ability to exit unpromising simulation cycles to save computation time for promising ones. Program features, methods and three examples are demonstrated. The FraGen program for the Windows platform is available from the authors upon request.

Keywords: structure solution; real space; global optimization; extended inorganic frameworks; computer programs; FraGen.

pdfdisplay filedownload file

Portable Document Format (PDF) file (55.6 kbytes)
[ doi:10.1107/S002188981201878X/to5015sup1.pdf ]
Restraints and constraints used in example output files

zipopen filedownload file

Zip compressed file (9928.5 kbytes)
[ doi:10.1107/S002188981201878X/ ]
Example output files


To open or display or play some files, you may need to set your browser up to use the appropriate software. See the full list of file types for an explanation of the different file types and their related mime types and, where available links to sites from where the appropriate software may be obtained.

The download button will force most browsers to prompt for a file name to store the data on your hard disk.

Where possible, images are represented by thumbnails.

 bibliographic record in  format

  Find reference:   Volume   Page   
  Search:     From   to      Advanced search

Copyright © International Union of Crystallography
IUCr Webmaster