I strongly support Brian's request for drawing anisotropic temperature ellipsoids, and agree with Rich that the full ellipsoid surface should be drawn, with an option for showing axial lengths. Actually, near the end of last year we discussed standards for output of anisotropic temperature factors from the Inorganic Crystal Structure Database ICSD, and at that time Brian pointed out the IUCr CIF recommendations, which are for Uij:
On Fri, Nov 16, 2007 at 6:32 PM, Brian McMahon <[EMAIL PROTECTED]> wrote: > For structural papers (e.g. Acta C and E) there is a list of > required items (http://journals.iucr.org/services/cif/reqditems.html) > which stipulates _atom_site_U_iso_or_equiv. Does this answer > your question? I think the biological crystallography journals > accept Bij values in line with that community's normal practice. Bob, you may obtain CIFs containing Uij anisotropic temperature factors from the ICSD on http://icsd.ill.fr/ The IUCr published CIFs are also freely available to download, and definitions of Uij are contained on the IUCr website. Let me know if you have any specific questions. Anisotropic temperature factors would be really great for inorganic and small organic structures. They are perhaps less useful for large organic molecules where PDB format usually applies. Alan. ______________________________________________ Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE <[EMAIL PROTECTED]> +33.476.98.41.68 http://www.NeutronOptics.com/hewat ______________________________________________ ------------------------------------------------------------------------- This SF.net email is sponsored by the 2008 JavaOne(SM) Conference Don't miss this year's exciting event. There's still time to save $100. Use priority code J8TL2D2. http://ad.doubleclick.net/clk;198757673;13503038;p?http://java.sun.com/javaone _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
