Quoting Egon Willighagen <[EMAIL PROTECTED]>: > On Saturday 08 October 2005 09:33, FyD wrote: > > With the corresponding CML file converted from a Tripos file: > > http://www.u-picardie.fr/labo/lbpd/jmol-10.00/Test/MeOH.cml > > Very good! > > I'm happy to see that you took this approach. BTW, how did you convert the > file? Did you indeed make a custom script, or did you use OpenBabel?
With R.E.D. http://www.u-picardie.fr/labo/lbpd/RED/, we automatically derive RESP and ESP charges using GAMESS|Gaussian and RESP. I just added a new routine in R.E.D.-III to generate automatically .xml files using the optimized Cart. coord obtained from the QM soft output and the RESP-ESP charges from RESP output. R.E.D. builds .mol2 using the same idea... Soon I hope to have a standalone version mol22xml.pl script... regards, Francois ------------------------------------------------------- This SF.Net email is sponsored by: Power Architecture Resource Center: Free content, downloads, discussions, and more. http://solutions.newsforge.com/ibmarch.tmpl _______________________________________________ Jmol-users mailing list Jmol-users@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-users
