-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 On Friday 27 August 2004 19:20, Rajarshi Guha wrote: > Has anybody faced this type of situation before? I would rathr not have > students draw molecules in one package, move the files aorund, write job > scripts and then get output and view that - too much scope for mistakes. > If this could be bundled in a webpage which takes the 3D coordinates, > writes a job script, takes the output and displays it Jmol that would be > great.
Hens Borkent might likely respond himself too, but I'll point to his page anyway: http://www.cmbi.kun.nl/wetche/organic/mopjob.html You'll see a menu on that page with, for a number of chemical problems, two applications, one older, and one implemented with Jmol... The approach they use is this: the start a Jmol applet and let students select a hydrogen, and then, with a drop down box, the students can select groups which they want to have replace the selected hydrogen, and then after pressing the replace button, the page gets reloaded with the new molecule... A basic way of building molecules... (internally it's using Z-matrices to build the molecule in 3D) When the student is happy with there 3D creature, the can let MOPAC deal with it... Browse around and see if it is enough for your purposes too... Egon - --- [EMAIL PROTECTED] PhD on Molecular Representation in Chemometrics Radboud University, Nijmegen http://www.cac.science.ru.nl/people/egonw/ GPG: 1024D/D6336BA6 -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.2.4 (GNU/Linux) iD8DBQFBL3OId9R8I9Yza6YRArdtAKCVV7vpLd+oON3Hpd7yzwftKC1daACgvZsp iLByT7UOoRJRF3iOl00mANA= =HGB/ -----END PGP SIGNATURE----- ------------------------------------------------------- This SF.Net email is sponsored by BEA Weblogic Workshop FREE Java Enterprise J2EE developer tools! Get your free copy of BEA WebLogic Workshop 8.1 today. http://ads.osdn.com/?ad_idP47&alloc_id808&op=click _______________________________________________ Jmol-users mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-users
