Re: [Avogadro-Discuss] cube files
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=60133471iu=/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=60133471iu=/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=60133471iu=/4140/ostg.clktrk ___ Avogadro-Discuss mailing list Avogadro-Discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
Re: [Avogadro-Discuss] cube files
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=60133471iu=/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=60133471iu=/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=60133471iu=/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=60133471iu=/4140/ostg.clktrk ___ Avogadro-Discuss mailing list Avogadro-Discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
Re: [Avogadro-Discuss] cube files
On 09/29/2013 06:42 PM, Tim wrote: As a teacher of high school chemistry, I would like to be able to show students the molecular orbitals of various molecules using Avogadro rendered with POV-Ray, which has some stunning effects. I do not have access to Gaussian sofware and wonder if there are open source cube files for common molecules? Alternatively, is there any open source software that I could use as an alternative to Gaussian? Thanks, Tim -- 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=60133471iu=/4140/ostg.clktrk ___ Avogadro-Discuss mailing list Avogadro-Discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-discuss Tim, I think Nwchem may work for you application. It does produce Gaussian cube files. Also check out PSI4 and quantum espresso. -Richard -- 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=60133471iu=/4140/ostg.clktrk ___ Avogadro-Discuss mailing list Avogadro-Discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
