> I > think that would required a different way of storing the internals of > what Jmol is dealing with. It would allow one to put each of the > structures in a certain 'context', as opposed to having a single list > of structures/vibrations.
It seems to me that Jmol should continue to store the different 'models' as flat models ... but we need to supplement these models with additional information.
The biggest problem is that I don't understand these models or what the hierarchy (if any) looks like.
I agree - none of us does!
Restricting ourselves to talking about vibrations for a minute ...
Q: Is there just one 'input' model?
No :-)
Q: Is there just one 'refined/optimized' output model?
No :-)
Q: Are there N vibrational frequency models?
Normally 3N-6 real modes and 6 imaginary ones for a non-linear molecule of N atoms
Q: Other that the resonant frequency name, what properties are interesting for each of these models?
Frequency, symmetry species (a symbol like A2 or B1u).
Q: Are there other models that exist?
Not really - it is how they are put together. For example a calculation might refine (optimise) a geometry and might output the coordinates at each stage. It even might output the frequencies at each step though this is unlikely
P.
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
Peter Murray-Rust Unilever Centre for Molecular Informatics Chemistry Department, Cambridge University Lensfield Road, CAMBRIDGE, CB2 1EW, UK Tel: +44-1223-763069
------------------------------------------------------- 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
