[ghemical-devel] GUI for GAMESS

[Jan H. Jensen]

Hi, This work was funded by the University of Iowa over the summer so 
this work has not really proceeded much since then.  We'd be very 
happy if other people want to contribute to this effort.

Currently our prime concern is to get the Mac OSX version distributed 
from Fink (so that Ghemical-GMS is available on Windows, Linux, and 
Macs) but it's been slow going.

In general we'd like to see Ghemical-GMS folded into Ghemical again, 
and Ghemical be used as a GUI for a variety of other programs.

Best regards, Jan Jensen


At 9:59 PM +0100 11/15/04, Michael Banck wrote:
>(Oops, I wanted to send off this mail way earlier, it got lost in my
>outbox apparently. Sorry if I sent this off twice now)
>
>On Fri, Aug 20, 2004 at 03:23:34PM -0500, Jan H. Jensen wrote:
>>  The University of Iowa Quantum chemistry group has made several
>>  improvements to the Ghemical program
>>  http://www.uku.fi/~thassine/ghemical/, many of which may be of
>>  particular interest to the users of the quantum chemistry program
>>  GAMESS.
>
>Great!
>
>>  Ghemical can extract the geometry from GAMESS output files,
>
>This functionality is provided by the openbabel library, which has since
>been decoupled from ghemical and is maintained at openbabel.sf.net.
>
>I saw you mostly changed the GAMESS output filter to not write the
>header, right? Perhaps we should provide for things like this in
>OpenBabel, like WriteHeader(), WriteData(), WriteFooter().
>
>>  but cannot yet display plots of MOs, density, or vibrational modes.
>
>In my opinion, this type of data should be read and stored by openbabel
>as well and from there propagated to ghemical. Or perhaps, ghemical
>should provide a library which derives from the core OpenBabel
>libraries. It all depends whether this functionality would be valuable
>for other projects as well. In any case, did you proceed with your work
>on this?
>
>>  We hope to add these capabilities in future releases. 
>
>We will be very interested in this.
>
>
>Michael
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-- 
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Jan H. Jensen				Associate Professor
Department of Chemistry			jan-jensen at uiowa.edu
University of Iowa			Phone:(319) 335-1108
Iowa City, IA 52242			FAX:  (319) 335-1270
http://www.uiowa.edu/~quantum
http://www.uiowa.edu/~mbiophys (Molecular Biophysics @ UI)
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