On 08/16/2011 02:20 PM, Geoffrey Hutchison wrote: > Part of the Avogadro 1.1 release is significantly improved crystallography > support, in large part because of work by David Lonie. > > I'd like to make this even clearer by including a crystal library like the > fragments library, e.g.: > > crystals/ > elements/ > oxides/ > sulfides/ > ice.cif > … > > I'm gathering a good number myself, but I'm open to suggestions. I'd like to > have fairly good coverage of basic structure types (e.g., NaCl, CsCl, > anatase, rutile…) and common materials (e.g., quartz, Al2O3, GaAs, etc.) > > It might be nice to throw in "interesting" materials like the YBCO > superconductor if there's a freely-distributable CIF available. > > Suggestions? > -Geoff How about some common OTC drugs like aspirin, ibuprofen, or similar. I know these are in the CCSD, but there may be some freely distributable versions also. I think that Cambridge does (or did) have a small library of such molecules that were available without license for educational purposes. Steve Williams > --- > Prof. Geoffrey Hutchison > Department of Chemistry > University of Pittsburgh > tel: (412) 648-0492 > email: geo...@pitt.edu > web: http://hutchison.chem.pitt.edu/ > > > ------------------------------------------------------------------------------ > Get a FREE DOWNLOAD! and learn more about uberSVN rich system, > user administration capabilities and model configuration. Take > the hassle out of deploying and managing Subversion and the > tools developers use with it. http://p.sf.net/sfu/wandisco-d2d-2 > _______________________________________________ > Avogadro-Discuss mailing list > Avogadro-Discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
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