Hey there, I know that the forcefields only cover certain atoms (or is it atom types?) and so setup will fail in some cases.
But shouldn't the setup work if I set a problem atom as "fixed", or even "ignore"? This would be useful for preparing QM calculations where I have some exotic metal centre, but some regular organic ligands that I want to play with. - Noel ------------------------------------------------------------------------------ Virtualization & Cloud Management Using Capacity Planning Cloud computing makes use of virtualization - but cloud computing also focuses on allowing computing to be delivered as a service. http://www.accelacomm.com/jaw/sfnl/114/51521223/ _______________________________________________ Avogadro-Discuss mailing list Avogadro-Discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
