Dan, Thanks for such a detailed response.
In case it wasn't apparent, I am not a chemist ... nothing beyond Organic ... and that was many moons ago. ;^) If you could answer this question I would appreciate it ... Q: The molecule samples/cs2.xyz contains three atoms. Each of them has a vector. To me, the molecule looks symmetric. So, why do the vectors all point to the same quadrant? >> Q: How important are these atom vectors? Who uses them? > > Very important. That's one of the prime diagnostics I use to test > trajectory code. I'd imagine that people who worry about normal modes > also find the vectors an important visualization tool. Great! >> - There seem to be several "fudge factors" related to the screen >> representation of these atoms. Is the magnitude of them really not >> that important? > > Probably not. Ideally the vectors would be drawn correctly, but there > were many fudge factors in the early versions of Jmol. I'm the guilty > party responsible for most of them. I may send you some very small code snippets and ask you to comment on them. >> - I could only find one example of an Atom Vector in samples ... >> samples/cs2.xyz. > > Look at the normal mode calculations in the Gaussian log files to see > more examples. Will do! Miguel ------------------------------------------------------- This sf.net email is sponsored by:ThinkGeek Welcome to geek heaven. http://thinkgeek.com/sf _______________________________________________ Jmol-developers mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-developers
