Andrew Turner wrote: >Jonathon, > >I know and use some of those programs and I am not proposing that Jmol >should have a builder section. All I am talking about developing is >dialogs that can save the currently viewed molecule (wherever that came >from) as an input file for the codes I mentioned. I agree that it would >be reinventing the wheel to have a full builder. > > > Be sure to take a look at the
write COORDS command. With it you can export PDB, XYZ, or MOL file data. The files are based on whatever atoms are currently selected. Is this perhaps all you need? >Babel provides a conversion utility but it does not have a graphical >dialog for selecting calculation options. Marvin will save Gaussian >input but does not allow you to customize the route line. Argus Lab has >an interface to Gaussian but it is Windows only and not open source. I >suppose I am proposing something similar to the Argus Lab interface. > >I probably did not make my intentions clear enough in the original e-mail. > >Andy > > -- Robert M. Hanson Professor of Chemistry St. Olaf College Northfield, MN http://www.stolaf.edu/people/hansonr If nature does not answer first what we want, it is better to take what answer we get. -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900 ------------------------------------------------------------------------- This SF.net email is sponsored by: Microsoft Defy all challenges. Microsoft(R) Visual Studio 2008. http://clk.atdmt.com/MRT/go/vse0120000070mrt/direct/01/ _______________________________________________ Jmol-developers mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-developers
