@Egon, > would it be very difficult to update the Jmol scripting language to > change the chemical nature (or just add atoms) to a selection of > atoms? > > That is, for spheric nanomaterials, one can probably select all atoms > at the surface (e.g. at a certain distance from the center of the > particle)... and then modify those atoms... > > Should be doable, right?
Yes, I think it can be done easily, without any expnasion in the scripting language. My concerns are about correct atom position, and also adding more atoms that were not present and should go in the right positions too. For example, you could easily change all O atoms at a certain distance from Si atoms and bonded in a certain way, into S atoms. But then the bond lengths will not be correct, and how to add another layer of atoms bonded to those S? ------------------------------------------------------------------------------ HPCC Systems Open Source Big Data Platform from LexisNexis Risk Solutions Find What Matters Most in Your Big Data with HPCC Systems Open Source. Fast. Scalable. Simple. Ideal for Dirty Data. Leverages Graph Analysis for Fast Processing & Easy Data Exploration http://p.sf.net/sfu/hpccsystems _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
