[sdpd] REIT:CCP14: Plab (PerL Angles and Bonds) for GSAS perl script by Jon Wright

[Lachlan Cranswick <L.M.D.Cranswick...@dl.ac.uk>]

Just a quickish announcement for those refining Organic structures
with GSAS.

The "Plab" (PerL Angles and Bonds) perl script by Jon Wright for
generating bond length and angle restraints macros for GSAS on 
organic structures is available via the web.

This takes a DISANG output from GSAS and generates two files.

  angles.txt  - bond lengths macro file in GSAS format
  bonds.txt   - bond angles macro file in GSAS format

The resulting output may require some editing: 
 - inappropriate bond and angle restraints deleted 
    (e.g., between non bonded atoms)
 - values changed/optimised
 - change the default weights to something more acceptable

Download and tutorial of getting this running on Windows (installing
Perl for Windows - perl is normally included with Unix) is at:

  UK: http://www.ccp14.ac.uk/solution/gsas/jon_wright_restraints_script.html
  CA: http://ccp14.sims.nrc.ca/solution/gsas/jon_wright_restraints_script.html
  US: http://ccp14.semo.edu/solution/gsas/jon_wright_restraints_script.html

Lachlan.

-----------------------
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...@dl.ac.uk   Room: B091
WWW: http://www.ccp14.ac.uk/


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