> I'm a Phd student and I'll have to do 'systematic research of rotors' even > for much larger molecules.
You may want to investigate the genetic-algorithm and Monte Carlo weighted search options in Open Babel (which are used by Avogadro). These can be accessed from the babel command-line and GUI. http://openbabel.org/docs/dev/Command-line_tools/babel.html#generating-conformers-for-structures Hope that helps, -Geoff ------------------------------------------------------------------------------ This SF email is sponsosred by: Try Windows Azure free for 90 days Click Here http://p.sf.net/sfu/sfd2d-msazure _______________________________________________ Avogadro-Discuss mailing list Avogadro-Discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
