On Tue, 27 Sep 2011 18:42:29 +0100, Geoffrey Hutchison <ge...@geoffhutchison.net> wrote:
> > On Sep 27, 2011, at 1:18 PM, Ian Kirker wrote: > >> I don't suppose there's any way currently to make the forcefield optimiser >> recognise the unit cell spec and optimise with periodic boundary conditions, >> is there? It doesn't seem to by default and I couldn't find an option for it. > > At the moment, no. The best option is to use the supercell duplication > feature to generate a 2x2x2 or 3x3x3 supercell and optimize this. Thanks, I'll give that a try. -Ian Kirker. ------------------------------------------------------------------------------ All the data continuously generated in your IT infrastructure contains a definitive record of customers, application performance, security threats, fraudulent activity and more. Splunk takes this data and makes sense of it. Business sense. IT sense. Common sense. http://p.sf.net/sfu/splunk-d2dcopy1 _______________________________________________ Avogadro-Discuss mailing list Avogadro-Discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
