Hello everybody, I am struggling with the geometry optimization routine "obminimize" within Open Babel. It works perfectly, but I wonder how I can put the resulting structure back into a *.mol2 file, since the result only appears in the command window.
Apart from that, I have two additional questions: 1. Are there already semi-empirical calculation routines for geometry optimization available such as AM1 etc.? 2. Which optimization method should I use, conjugate gradients or steepest descent? Both lead to different results. Thank you very much for you help and for supplying Open Babel, it is of great help! Best regards, Manuel -- Dipl. Ing. Manuel Hechinger RWTH Aachen University AVT - Aachener Verfahrenstechnik Process Systems Engineering D- 52056 Aachen Tel.: +49 241 80-9 70 06 Fax: +49 241 80-9 23 26 E-Mail: [email protected] Internet: http://www.avt.rwth-aachen.de ------------------------------------------------------------------------------ Come build with us! The BlackBerry(R) Developer Conference in SF, CA is the only developer event you need to attend this year. Jumpstart your developing skills, take BlackBerry mobile applications to market and stay ahead of the curve. Join us from November 9 - 12, 2009. Register now! http://p.sf.net/sfu/devconference _______________________________________________ OpenBabel-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
