On Feb 23 2005, Ren� Kanters wrote:
That is because MOPAC and GAMESS are very large programs! Their manuals are 500 pages. The good thing about JumboMarker is that you can do just the bit you are interested in. I am particularly interested in vibrations at present...
I tried to follow what is going on with the mopac file from looking at the template for it. I am a bit discouraged by the fact that I see 20 entity files and 7 xml files used for this, while gamess needs 16 entity files and 2 xml files... It all looks very complicated to me, and I am starting to wonder whether I should have brought this up to begin with :-(...
> Seems fine. I think the main questions will be:
> - what info other than molecules does Jmol wish to process
> - what should Jmol do with multiple molecules (e.g. optimsation and > dynamics).
Maybe life is not as complicated for Jmol since/if the amount of information we are trying to capture is limited.
Currently most readers only read atomic positions, and possibly charges and vibration data. In the NWChem reader I added just a tiny bit more (to test out the AtomSetProperty part) and I started using a PATH property that the AtomSetChooser uses to logically group AtomSets for flip-book type animation purposes.
All molecules are read as a separate AtomSet which are put in an AtomSetCollection. Each AtomSet is then associated with a 'frame' or 'model' on the display side.
Before going to far into this, I would really like to know what other people think about this. I am starting to get the feeling that it may make things overly complicated.
I imagine Jmol has some idea of where its boundaries lie and we should only extract the information it can display.
P.
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