On Thu, 15 Mar 2012 15:52:00 -0000, Geoffrey Hutchison <ge...@geoffhutchison.net> wrote:
>> 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 Metadynamics and umbrella sampling might also be worth a look, especially since you're moving to larger molecules. Maybe take a look at PLUMED [1] and the codes it integrates with. -Ian Kirker [1]: https://sites.google.com/site/plumedweb/home ------------------------------------------------------------------------------ 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
