Re: [Avogadro-Discuss] Saturating with hydrogen
> I am trying to saturate the dangling bonds on a slab by hydrogens. in > build-->add hydrgen, the hydrogen is only added to one of the atoms and then > clicking on the others do not work. I thought I replied to this already. This should work -- that is, the Build -> Add Hydrogens command should add hydrogens to all missing valences. That said, the rules are derived mainly for organic molecules. So can you send me an example surface? Thanks very much, -Geoff -- 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=60134791&iu=/4140/ostg.clktrk ___ Avogadro-Discuss mailing list Avogadro-Discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
Re: [Avogadro-Discuss] Saturating with hydrogen
> I am trying to saturate the dangling bonds on a slab by hydrogens. in > build-->add hydrgen, the hydrogen is only added to one of the atoms and then > clicking on the others do not work. The "Add Hydrogens" menu item should add to all "missing" valences. That said, it's not necessarily perfect. It has a set of empirical rules, largely determined by organic molecules. Could you share the slab or material you are trying to add hydrogens? -Geoff -- 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=60134791&iu=/4140/ostg.clktrk ___ Avogadro-Discuss mailing list Avogadro-Discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
