> As far as I can tell, using a weighted rotor search calculates the energy > for the scorings but doesn't do minimization.
It's useful to start with a pre-minimized structure, but yes, a weighted rotor search will do some number of steepest descent optimization steps for each generated conformer. > it fits the Boltzmann distribution at room temperature, I don't think it is > any different if one were to just run the weighted rotor search more times > and maybe with less sampling. No, the weighted rotor search does re-weighting with each generated conformer. The method isn't published, and it's not "true" Monte Carlo (since the adjustments aren't based on relative energies). But in general, I do better with longer sampling than with multiple short runs. But, of course, there are many ideas on the "best" way to do conformer searching and global optimization of molecules. Other implementations would be welcome. Hope that helps, -Geoff ------------------------------------------------------------------------------ SOLARIS 10 is the OS for Data Centers - provides features such as DTrace, Predictive Self Healing and Award Winning ZFS. Get Solaris 10 NOW http://p.sf.net/sfu/solaris-dev2dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
