Bob, On Fri, Jun 20, 2014 at 9:31 AM, Angel Herráez <[email protected]> wrote: > I do not think that Jmol is your best tool for that, since I am > guessing there will be a lot of (repetitive) silica groups to which > the new groups must be added. Removal of groups is probably easy. > For just one addition it could be done, although still not the best > choice.
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? Egon -- E.L. Willighagen Department of Bioinformatics - BiGCaT Maastricht University (http://www.bigcat.unimaas.nl/) Homepage: http://egonw.github.com/ LinkedIn: http://se.linkedin.com/in/egonw Blog: http://chem-bla-ics.blogspot.com/ PubList: http://www.citeulike.org/user/egonw/tag/papers ORCID: 0000-0001-7542-0286 ------------------------------------------------------------------------------ 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
