On Wed, Feb 27, 2013 at 2:21 PM, Richard Overstreet <
reoverstre...@catamount.wcu.edu> wrote:
> Hello all,
>
> I have a problem with the unit cell builder. I am able to successfully
> build a unit cell where a = b = c = 2 and alpha = beta = gamma = 108
> with NH3BH3. However, when I go to export the unit cell to NWChem
> format, or save as .xyz or .pdb none of the atoms created with the unit
> cell builder appear in the input file only the original or starting
> molecule coordinates appear. Additionally, the new atom coordinates do
> not show up in the Cartesian coordinate editor and labels do not appear
> on the constructed crystal lattice molecules in Avogadro. I am using
> Avogadro application version 1.0.3, library version 1.0.3, and openbabel
> version 2.3.0 on ubuntu 12.04 LTS x64.
>
Can you try to reproduce this with Avogadro 1.1.0? There are a lot of new
crystallography features and unit cell creation has been rewritten.
Also, do you have the cell repeat options set? The cell repeat feature only
draws extra unit cells, but does not modify the actual crystal data. Use
the supercell builder if you want to add repeat cells to the crystal data.
Dave
------------------------------------------------------------------------------
Everyone hates slow websites. So do we.
Make your web apps faster with AppDynamics
Download AppDynamics Lite for free today:
http://p.sf.net/sfu/appdyn_d2d_feb
_______________________________________________
Avogadro-Discuss mailing list
Avogadro-Discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
