> You have working hard here. I am starting to feel guilty being involved > in bringing all this on...
Jmol *is* my job :-) >> Also, I observe that the Gaussian files can have more than one >> refinement. >> All are labeled 'Standard orientation:' ... What is a small amount of >> distinguishing information that we could use to give them unique names? > > I hope to put some effort in assigning atomSetNames in the NWChemReader > (to start with) on the weekend. OK > I am not sure what you mean with more than one refinement in the > Gaussian files. load samples/gaussian/g98.out show models you will see 5 or 6 models that say 'Standard orientation:' > I assume your refer to different steps in the geometry > optimization. In that case the geometries, and therefor the energies, > should be (slightly) different. So I would pick the energy as the > distinguishing information. This is one of your jobs ... fix the GaussianReader so that you capture the energy and append it to 'Standard orientation:'. Or, name them whatever you think is appropriate. Miguel ------------------------------------------------------- This SF.net email is sponsored by: IT Product Guide on ITManagersJournal Use IT products in your business? Tell us what you think of them. Give us Your Opinions, Get Free ThinkGeek Gift Certificates! Click to find out more http://productguide.itmanagersjournal.com/guidepromo.tmpl _______________________________________________ Jmol-developers mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-developers
