On 8/24/2010 4:28 PM, Robert Hanson wrote: > Has anyone tried this? > > isosurface molecular map mo homo > > It seems to me that's an interesting way to see where a model might > react. > > Bob
Both HOMO and LUMO maps of that kind are "standard" tools in Spartan, occasionally quite useful in predicting regiochemistry. I have not tried them in Jmol (yet). I thought originally (I just started learning Jmol) that Jmol was reading surface information directly from smol (Spartan) files. Now I think, that Jmol is calculating these surfaces on its own based on data from the file such as charges (for ep), or in this case MOs coefficients. Right now I a still trying to understand when and why 11.8 (started using it in June) and 12.0.8 (switched to it last weekend) behave differently. Thanks for all your work on that amazing tool (or toy if you prefer :-)) . PM ------------------------------------------------------------------------------ Sell apps to millions through the Intel(R) Atom(Tm) Developer Program Be part of this innovative community and reach millions of netbook users worldwide. Take advantage of special opportunities to increase revenue and speed time-to-market. Join now, and jumpstart your future. http://p.sf.net/sfu/intel-atom-d2d _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
