* CNS [#x813a46e]
** 概要 [#ubdd5ec3]
'''CNSオフィシャルサイト About CNS'''
> Crystallography & NMR System (CNS) is the result of an international collaborative effort among several research groups. The program has been designed to provide a flexible multi-level hierachical approach for the most commonly used algorithms in macromolecular structure determination. Highlights include heavy atom searching, experimental phasing (including MAD and MIR), density modification, crystallographic refinement with maximum likelihood targets, and NMR structure calculation using NOEs, J-coupling, chemical shift, and dipolar coupling data.
** プラットフォーム [#re24513b]
Linux
** CNS 1.21 (openmp multi-processor version) [#a904e584]
'''CNS 1.21の説明'''
>This parallelized version of CNS 1.21 contains openmp directives (courtesy Kay Diederichs, Universität Konstanz) that enable parallel computations for some steps (especially FFTs) in the crystallographic refinement process on certain linux and mac os x platforms using the ifort compiler. By default, the program will utilize the existing number of processors on your system for the portions of the code that are parallelized. In order to restrict the number of processors to be utilized set the environmental variable OMP_NUM_THREADS to the number of processors you want to use. This parallelized version has undergone some testing, but you should compare the results to the single processor version in case you run into any problems.~
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This parallelized version has undergone some testing, but in case you run into any problems you should compare the results to the single processor version. Note, that the parallel versions uses somewhat different grid sizes for the electron density grid, so there will be some small differences between the single and multi-processor versions.
#br
This parallelized version has undergone some testing, but in case you run into any problems you should compare the results to the single processor version. Note, that the parallel versions uses somewhat different grid sizes for the electron density grid, so there will be some small differences between the single and multi-processor versions.~
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The only changes compared to the single processor version of CNS 1.21 are in a few source files, the Makefile compilation files, the test output files, and the executable cns file.
** 文献 [#j4c54fca]
- A.T. Brunger, P.D. Adams, G.M. Clore, P.Gros, R.W. Grosse-Kunstleve, J.-S. Jiang, J. Kuszewski, N. Nilges, N.S. Pannu, R.J. Read, L.M. Rice, T. Simonson, G.L. Warren,Crystallography & NMR System (CNS), A new software suite for macromolecular structure determination, '''Acta Cryst.''' ''D54'', 905-921(1998).
- A.T. Brunger, Version 1.2 of the Crystallography and NMR System, '''Nature Protocols''' ''2'', 2728-2733 (2007).
** 関連ページ [#pebe87a8]
#ls2_1(CNS/,new,display=hierarchy,relative=true,date)
** 外部サイト [#tfe3fb5c]
- http://cns-online.org/ -- Crystallography & NMR System (オフィシャルサイト)
