Now with downloadable data: Tutorial run throughs on Sir2002 direct methods software

L. Cranswick lzc at dl.ac.uk
Mon Jan 6 11:15:25 EST 2003


Re CCP14 based Sir2002 direct methods tutorial run-throughs:

  http://www.ccp14.ac.uk/tutorial/sir97/

Due to feedback querying about lack of downloadable example files (with
the exception of the unpublished large inorganic structure) hkl and
Sir2002 starting files are available for the CCP14 based Sir2002 example
tutorials.

>Before waffling on, there was a mistake in the previous Sir2002 posting.
>Even if you have registered for previous Sirware software (and have a
>username-password) - you will have to sign and fax off the registration
>form again. 
>
>-------------------------------
>
>As announced before Christmas, the Sir2002 software (sequel 
>to Sir97) for solving single crystal structures via direct 
>methods is now available via the web (free for academic usage).
>
>For those who have not seen Sir97 or Sir2002 before, there are 
>some graphical run-throughs on using the software at the 
>CCP14 website:
>
>Example of solving a small organic structure with Sir2002:
>   http://www.ccp14.ac.uk/tutorial/sir97/sir2002_organic.html
>
>If Sir2002 does not solve by default (in this case on a polymeric 
>  inorganic) - making use of the RELAX option:
>   http://www.ccp14.ac.uk/tutorial/sir97/sir2002_relax_inorganic.html
>
>Example of solving a large organic structure with Sir2002:
>   http://www.ccp14.ac.uk/tutorial/sir97/sir2002_large.html
>
>Only solving on a pre-defined trial number in Sir2002:
>   http://www.ccp14.ac.uk/tutorial/sir97/sir2002_trials.html
>
>What to do if you have weak data that is causing Sir2002 
> difficulties - using a Rhomax cutoff 
>   http://www.ccp14.ac.uk/tutorial/sir97/sir2002_weak_data.html
>
>Using Sir2002 to solve large polymeric inorganics involving
> pseudo-symmetry - R-factor stop and RELAX Procedure
>   http://www.ccp14.ac.uk/tutorial/sir97/sir2002_complex_psudosym_inorganic.html
>
>(if any problems, mistakes or comments on the above - feel
>free to Email or follow-on to this post)
>
>
>=====================
>
>Sir2002 has been able to solve structures with up to 2000 non-hydrogen
>atoms in the asymmetric unit.  Example files are provided with the
>distribution and the Sir2002 control file is almost identical to the
>Sir97 control file.
>
>Sirware homepage:  http://www.ic.cnr.it  
>
>(Select the Software icon; then click on the Download icon
>to register. After faxing off the registration, your username
>and password will be activated for downloading the programs)
>
>-------------------------------

-- 
-----------------------
Lachlan M. D. Cranswick

Collaborative Computational Project No 14 (CCP14)
    for Single Crystal and Powder Diffraction
  Birkbeck University of London and Daresbury Synchrotron Laboratory 
Postal Address: CCP14 - School of Crystallography,
                Birkbeck College,
                Malet Street, Bloomsbury,
                WC1E 7HX, London,  UK
Tel: (+44) 020 7631 6850   Fax: (+44) 020 7631 6803
E-mail: l.m.d.cranswick at dl.ac.uk   Room: B091
WWW: http://www.ccp14.ac.uk/





More information about the Xtal-log mailing list