On Friday 02 January 2004 14:19, Gl�nisson de Oliveira wrote: > I am interested in having a graphical front end to run Gaussian 03 on an > Apple G5. I need to give access to several students at the same time, and > I am hoping to have a user friendly GUI, that students can access via an X > terminal window. Also, I am hoping they can check on calculations, such as > geometry optimizations, while they are still in progress. Does Jmol provide > these features?
Dear G. de Oliveira, I have not tried to load partly completed calculations, but that might be possible... Have not tried it. Jmol sofar offers this: - reading of Gaussian03 files, including geometry optimization trajectories and IR calculations - display of structures and animations of the optimization trajectories and animation of the IR vibrations So, what it does *not* yet do is: - setup simple optimizations - follow the progress of such calculations But, that should not be that difficult. Jmol recently was extended by a plugin mechanism, and I have been thinking about a Gaussian plugin. CDK, the library on which Jmol is based, already has a file writer, and Jmol 9 will be able to write Guassian98 input files (don't have access to G03, so have not checked wether those input files work on G03 too...)... Such a plugin, would offer a simple GUI for setting up a simple Gaussian calculation... And adding a bit of feedback on the progress of the calculation should not be that hard... So the bottom question is, when will this plugin be written... I'm afraid I am too busy myself to do this is the next few weeks, but I can offer all my support to anyone who want to start this plugin... It really is not that much work... 40 man hours top. kind regards, Egon ------------------------------------------------------- This SF.net email is sponsored by: IBM Linux Tutorials. Become an expert in LINUX or just sharpen your skills. Sign up for IBM's Free Linux Tutorials. Learn everything from the bash shell to sys admin. Click now! http://ads.osdn.com/?ad_id78&alloc_id371&op=click _______________________________________________ Jmol-users mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-users
