On 10/10/2011 2:46 PM, Rzepa Henry wrote: > I am loading two MO surfaces thus > > load HHa_mo15.xyz;isosurface HHa_mo15.jvxl translucent;isosurface append > HHa_mo17.jvxl translucent; > > I want to show the overlap between two MOs. It is of course a 50% > probability that the phases will match to show the effect I want. Can anyone > offer a solution to inverting the phase of one of the MOs if it turns out > wrong (i.e. change red to blue and vice versa for just one of the surfaces?)
I believe specific listing of colors will do the trick: phase color red blue vs phase color blue red. > And this is pushing it rather! If the two surfaces do overlap with the same > phase, does any code exist to tell me the overlapping volume (or if the > phase differs, the negative overlap volume?) > I am not sure if that is what you have in mind, but there is linear combination of MOs possible (in the manual under "mo", example 48 at http://chemapps.stolaf.edu/jmol/docs/examples-12/new2.htm ). Regards, PM ------------------------------------------------------------------------------ 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 _______________________________________________ Jmol-users mailing list Jmol-users@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-users
