On Fri, Aug 1, 2014 at 9:14 AM, Michael Florian Peintinger <
[email protected]> wrote:
> Dear all,
>
> I use the following command to auto-complete molecular fragments
> that extent to the outer side of the unit cell:
>
> load "" {444 666 1};display within(molecule, cell=555);
>
> What I would like to do now is to create a supercell and then
> use this supercell for the auto-completion.
>
> I tried combinations like:
> load "" {1 1 1} supercell {3 3 1};display{666 444 1};display
> within(molecule, cell=555);
>
load "" {444 666 1} supercell {3 3 1}
display within(molecule, cell=555);
should work.
> Thanks
>
>
> Michael
>
>
> --
> Dr. Michael F. Peintinger
>
> http://www.peintinger.com
>
> MPI für Chemische Energiekonversion
> Abteilung für Molekulare Theorie und Spektroskopie
> Stiftstrasse 34 - 36
> D-45470 Mülheim an der Ruhr
>
> http://cec.mpg.de
>
> Tel.: +49 (0)208 306 - 3584
> Fax : +49 (0)208 306 - 3951
>
>
>
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--
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