Geoffrey Hutchison <geoff@...> writes: > > > I’m trying to make polymer structure using Avogadro. After creating unit cell for the monomer unit when > I try to create super cell, all the double bonds become single bonds. Please let me know what could go wrong. > Is this the right way to create a polymer structure? > > At the moment, the code does not attempt to detect multiple bonds across unit cell boundaries. (In fact, I'd > be curious to know what polymer you're building that has a double bond across the repeat boundary.) > > Hope that helps, > -Geoff > ------------------------------------------------------------------------------ > Live Security Virtual Conference > Exclusive live event will cover all the ways today's security and > threat landscape has changed and how IT managers can respond. Discussions > will include endpoint security, mobile security and the latest in malware > threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ >
I am having the same problem, but when ever I use the super cell plug in all of the bonds are recalculated. For example I place 2 O2 molecules ( ie. O=O O=O) in a unit cell. I then duplicate it using supercell and get O atoms that either have a sinlge bond or no bond depending on their spacing. All I want is for it to repeat the unit cell I created. Am I doing something wrong? ------------------------------------------------------------------------------ Meet PCI DSS 3.0 Compliance Requirements with EventLog Analyzer Achieve PCI DSS 3.0 Compliant Status with Out-of-the-box PCI DSS Reports Are you Audit-Ready for PCI DSS 3.0 Compliance? Download White paper Comply to PCI DSS 3.0 Requirement 10 and 11.5 with EventLog Analyzer http://pubads.g.doubleclick.net/gampad/clk?id=154622311&iu=/4140/ostg.clktrk _______________________________________________ Avogadro-Discuss mailing list Avogadro-Discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
