Rene wrote:
> I would like to get your input on whether you think it may be better to write a conversion program that creates a CML2 file which then could be read by JMol. I was hoping that one could add additional information about each molecule in the file. For instance if one had calculated the ground state and excited state energies for a set of configurations, or energies of occupied valence shell orbitals, it may be nice to be able to show one or more of these as a function of the configuration, or better still the nuclear coordinate that was used in generating the set of molecules.
We are currently working with CCP1 (a UK Research Council centered on Daresbury Lab) on basis sets in CML. There is not complete agreement yet on their representation. Your input would be valuable
> I downloaded some CML stuff, but that is incredibly hard to follow....
If you want to learn more about CML then Egon can help.
Feel free to write to me as well. CML is extensive (it covers a considerable amount of chemistry). If you are familiar with XML it shouldn't look so difficult. There is a summary of the components on http:?/wwmm.ch.cam.ac.uk/moin/ChemicalMarkupLanguage
HTH
P.
Peter Murray-Rust Unilever Centre for Molecular Informatics Chemistry Department, Cambridge University Lensfield Road, CAMBRIDGE, CB2 1EW, UK Tel: +44-1223-763069
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