> Is there currently a GUI-based method to generate and view > conformations of a molecule? Using the forcefield extension, I appear > to be generating the conformers, but in View > Properties > Conformer > Properties, only a single entry shows up.
What conformer search are you using? The weighted search will just give you the lowest energy conformer, not generate new ones. Systematic searching should give you a set. > We would like to do this as part of a lab, so we need a GUI-based, > student-friendly way to generate and compare conformations. Does > anyone know if such a workflow is possible using existing tools? Without much coding, yes. Open Babel has a new (v2.3) conformer search framework, which should probably replace the weighted search and will generate multiple conformations. Better yet, you can either pick low-energy conformers, or a diverse set (i.e., maximizing RMSD differences). I just haven't had time to splice the new framework into the forcefield extension. I also have some ideas about manual dihedral scans, but that will need someone with more programming time. Hope that helps, -Geoff ------------------------------------------------------------------------------ Learn Windows Azure Live! Tuesday, Dec 13, 2011 Microsoft is holding a special Learn Windows Azure training event for developers. It will provide a great way to learn Windows Azure and what it provides. You can attend the event by watching it streamed LIVE online. Learn more at http://p.sf.net/sfu/ms-windowsazure _______________________________________________ Avogadro-Discuss mailing list Avogadro-Discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
