Updates below from the lastpost: VESTA (Visualization for Electronic and STructural Analysis) by Koichi Momma and Fujio Izumi : Can input the *.xplor output from Superflip and delete the negative isosurfaces instantly to see only positive ones.
http://www.geocities.jp/kmo_mma/crystal/en/vesta.html --- Papers: Topas related: A charge-flipping algorithm incorporating the tangent formula for solving difficult structures: Acta Cryst. (2007). A63, 400-406 A. A. Coelho SUPERFLIP - a computer program for the solution of crystal structures by charge flipping in arbitrary dimensions: J. Appl. Cryst. (2007). 40, 786-790 L. Palatinus and G. Chapuis ----------------------------------- For those who have not seen it yet: in demonstrating the Charge Flipping strucure solution algorithm of Oszlanyi and Suto [Acta Cryst. (2004), A60, 134-141; Acta Cryst. (2005). A61, 147-152], there is a marvellous Java applet written by Nicolas Schoeni and Gervais Chapuis at: http://escher.epfl.ch/flip/ It can also be downloaded as a standalone file: http://escher.epfl.ch/flip/flip.jar Solving the [2D] structure seems quite magical. Via David Watkin: Create a simple molecule - chlorobenzene - and it will recover it very quickly. Create something with pseudo-symmetry, and it struggles. Fiddle with the boxes in the middle pane, and sometimes it works. Even more intriguing, clear the partial solution and simply start the charge flipping again, and because the start is random, it may work. ---------- Charge Flipping is implemented within: Superflip by Lukas Palatinus and Gervais Chapuis http://superspace.epfl.ch/superflip/ Some example files single crystal and powder at: http://superspace.epfl.ch/superflip/examples.html Superflip is a computer program for application of the charge-flipping algorithm to structure solution of crystal structures from diffraction data. Superflip works in arbitrary dimension and can be therefore used for solution of normal periodic structures, modulated structures and also quasicrystals. SUPERFLIP - a computer program for the solution of crystal structures by charge flipping in arbitrary dimensions: J. Appl. Cryst. (2007). 40, 786-790 L. Palatinus and G. Chapuis --- Ton Spek's Platon/System S (titled as Flipper): http://www.cryst.chem.uu.nl/platon/ ftp://xraysoft.chem.uu.nl/pub ----- The latest distribution of the Crystals single crystal suite (1 July 2007) has a link to Superflip provided by Arie van der Lee http://www.xtl.ox.ac.uk/download.html - put the superflip Windows executable in the c:\wincrys directory - make sure c:\wincrys is in the path statement - read Superflip manual for options (if tweaking the superflip file): http://superspace.epfl.ch/superflip/download/superflip_user_manual.pdf - then accessible via Crystals menu: Solve, Superflip ---- Ab-initio package MDI-RUBY from Materials Data (powder diffraction data) http://www.materialsdata.com/products.htm ---- Bruker Topas/ Topas Academic by Alan Coelho (powder diffraction and single crystal) http://members.optusnet.com.au/~alancoelho/ A charge-flipping algorithm incorporating the tangent formula for solving difficult structures: Acta Cryst. (2007). A63, 400-406 A. A. Coelho ---- VESTA (Visualization for Electronic and STructural Analysis) by Koichi Momma and Fujio Izumi : Can input the *.xplor output from Superflip and delete the negative isosurfaces instantly to see only positive ones. http://www.geocities.jp/kmo_mma/crystal/en/vesta.html --------------------------- TEACHING TEXT/ARTICLES related to Charge Flipping (more additions welcome) Structure solution of real materials: Charge flipping can help - commentary by Simon J. L. Billinge, Michigan State University http://www.condmatjournalclub.org/wp-content/uploads/2007/06/jccm_june07_01.pdf --------------------------- Recent article on Charge Flipping and powder diffraction data: Charge flipping on powder diffraction data: Baerlocher Ch., McCusker L. B., Palatinus L. (2007), Z. Kristallogr. 222(2), 47-53 Ab initio phasing of X-ray powder diffraction patterns by charge flipping, Jinsong Wu, Kurt Leinenweber, John C. H. Spence and Michael O'Keeffe Nature Materials 5, 647 (2006) Lachlan. ----------------------- Lachlan M. D. Cranswick Contact outside working hours / Coordonnees en dehors des heures de travail: NEW E-mail / courriel: lc *at* bluehaze.com.au Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254 WWW: http://lachlan.bluehaze.com.au/ P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0 (please use clear titles in any Email - otherwise messages might accidentally get put in the SPAM list due to large amount of junk Email being received. If you don't get an expected reply to any messages, please try again.) (Essayez d'utiliser des titres explicites - sans quoi vos messages pourraient aboutir dans un dossier de rebuts, du fait de la quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
