Thanks for the feedback everyone. This gives me a lot of information to get me started. If I could find open source files, with the data already generated, it would save a lot of donkey work. I can't actually work out how to download the CSD teaching set, but it sounds like it might fit the bill quite well. It would be great if there was some sort of open molecule database!
Thanks, Tim On 30/09/13 14:00, Marcus D. Hanwell wrote: > Do you know if the full data set can be downloaded, and what license > they applied to the data? It looks like it could be a useful data set, > but from the site I didn't see clear licensing or a data download > link. We are working on a demo with Avogadro, web services, and > chemical data and I am certainly interested in finding useful open > datasets (I realize this might be useful for teaching if their terms > are acceptable to whoever is teaching). > > Marcus > > On Mon, Sep 30, 2013 at 7:23 AM, Noel O'Boyle <baoille...@gmail.com> wrote: >> Might I suggest the CSD teaching set? >> http://www.ccdc.cam.ac.uk/Solutions/FreeSoftware/Pages/CSDTeachingDatabase.aspx >> >> This would save a lot of legwork, and I imagine they would be happy to >> have the added value. >> >> - Noel >> >> On 30 September 2013 04:36, Geoffrey Hutchison <geo...@pitt.edu> wrote: >>>> if there are open source cube files for common molecules? >>> I echo the suggestion of NWChem. OpenMOPAC is also available free to >>> academic users, which I believe applies to high school teachers. >>> (http://openmopac.net/) >>> >>> As for the "common molecules" question. I've been thinking hard about this >>> exact problem for some time. Let's just say the biggest problem is >>> generating a list of common molecules. If people would like to suggest how >>> to come up with say 100 or 1,000 or 10,000 molecules for teaching use .. I >>> think the University of Pittsburgh will gladly donate the CPU time using >>> MOPAC and/or NWChem. >>> >>> So my big question (to the community).. how do we generate such a list >>> and/or take genuine requests? >>> >>> Cheers, >>> -Geoff >>> >>> --- >>> Prof. Geoffrey Hutchison >>> Department of Chemistry >>> University of Pittsburgh >>> tel: (412) 648-0492 >>> email: geo...@pitt.edu >>> web: http://hutchison.chem.pitt.edu/ >>> >>> ------------------------------------------------------------------------------ >>> October Webinars: Code for Performance >>> Free Intel webinars can help you accelerate application performance. >>> Explore tips for MPI, OpenMP, advanced profiling, and more. Get the most >>> from >>> the latest Intel processors and coprocessors. See abstracts and register > >>> http://pubads.g.doubleclick.net/gampad/clk?id=60133471&iu=/4140/ostg.clktrk >>> _______________________________________________ >>> Avogadro-Discuss mailing list >>> Avogadro-Discuss@lists.sourceforge.net >>> https://lists.sourceforge.net/lists/listinfo/avogadro-discuss >> ------------------------------------------------------------------------------ >> October Webinars: Code for Performance >> Free Intel webinars can help you accelerate application performance. >> Explore tips for MPI, OpenMP, advanced profiling, and more. Get the most from >> the latest Intel processors and coprocessors. See abstracts and register > >> http://pubads.g.doubleclick.net/gampad/clk?id=60133471&iu=/4140/ostg.clktrk >> _______________________________________________ >> Avogadro-Discuss mailing list >> Avogadro-Discuss@lists.sourceforge.net >> https://lists.sourceforge.net/lists/listinfo/avogadro-discuss > ------------------------------------------------------------------------------ > October Webinars: Code for Performance > Free Intel webinars can help you accelerate application performance. > Explore tips for MPI, OpenMP, advanced profiling, and more. Get the most from > the latest Intel processors and coprocessors. See abstracts and register > > http://pubads.g.doubleclick.net/gampad/clk?id=60133471&iu=/4140/ostg.clktrk > _______________________________________________ > Avogadro-Discuss mailing list > Avogadro-Discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/avogadro-discuss ------------------------------------------------------------------------------ October Webinars: Code for Performance Free Intel webinars can help you accelerate application performance. Explore tips for MPI, OpenMP, advanced profiling, and more. Get the most from the latest Intel processors and coprocessors. See abstracts and register > http://pubads.g.doubleclick.net/gampad/clk?id=60133471&iu=/4140/ostg.clktrk _______________________________________________ Avogadro-Discuss mailing list Avogadro-Discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
