RFC #23 Name: Storage of geometry optimization results Date: 2003-09-04
Proposal Geometry optimization results should be stored as a ChemFile with three ChemSequences; the first with only one ChemModel being the structure given to the optimization program, the second containing the complete optimization run, and the last ChemSequence again with only one ChemModel being the optimized structure. Reason In the last few weeks I've ported two Gaussian readers from Jmol to CDK (98 and 03), which are both used by Jmol-HEAD... All gaussian 'frames' are now stored in one ChemSequence, reflecting the behavior of the Jmol versions of these readers... However, the .log file contains not just the geometry optimization run, but also the starting material... This would suggest the put the later in a separate ChemSequence... And what about the optimized structure which should be used to put in a XYZ file when it is converted into that format... Thus, we might need a separate ChemSequence with a duplicate of the optimzed geometry too, hence the proposal. The problem is applicable to other geometry optimization programs too, like ABINIT. Egon ------------------------------------------------------- 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
