On Tue, Nov 8, 2016 at 12:44 PM, Tim Potter <thetimpot...@gmail.com> wrote: > Hello > > I'm very slowly working through making avogadro2 functional to calculate > electron density, bond strain, and total energy for a new carbon molecule.
Avogadro 1 and 2 provide a method of generating input for quantum codes, such as NWChem, Gaussian, MOPAC, etc. They do not do the calculation directly, but can read a number of these outputs. > > It's been a few days now and I've still not gotten the openbabel plugin to > optimize geometry properly for a simple benzene molecule, nor have I been > able to open PDB files that were made in avogadro1. I see a wiki for > avogadro1 but there seems to be almost no documentation for avogadro2. There is sparse documentation, and some features are simply missing at this stage. I am working on some updates, and hope to have more merged in the near future so that we can make an updated release. At this stage knowing a little more about what you are having trouble with would be helpful. I would recommend saving structures from Avogadro 1 as CML, but PDB should probably work too. There is not any user documentation at this stage, it is something I would like to put some time into once we are closer to having a final release - is there a reason you don't simply use Avogadro 1 at this stage? > > I would prefer to hire someone who is experienced with the software and can > perform at least one of these three calculations with relative ease. > We can offer help on this list, the company I work for has consulting rates but for such a small task I think I could provide some guidance, and even write up a post going through the steps as it would be of interest to the wider community. Marcus ------------------------------------------------------------------------------ Developer Access Program for Intel Xeon Phi Processors Access to Intel Xeon Phi processor-based developer platforms. With one year of Intel Parallel Studio XE. Training and support from Colfax. Order your platform today. http://sdm.link/xeonphi _______________________________________________ Avogadro-Discuss mailing list Avogadro-Discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
