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FraGen : a computer program for real‐space structure solution of extended inorganic frameworks
Author(s) -
Li Yi,
Yu Jihong,
Xu Ruren
Publication year - 2012
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s002188981201878x
Subject(s) - computer science , generator (circuit theory) , space (punctuation) , computation , reflection (computer programming) , computer program , computational science , parallel tempering , unit (ring theory) , group (periodic table) , theoretical computer science , algorithm , programming language , mathematics , physics , artificial intelligence , bayesian probability , power (physics) , mathematics education , quantum mechanics , markov chain monte carlo , monte carlo molecular modeling , operating system
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.