It would be helpful to see the molecule. Certainly, I’d expect that you’d get more variety, but it’s possible you have some symmetric rotors that are not being picked up.
-Geoff > On Nov 15, 2017, at 7:50 AM, MD Simulation <mdsimulationgr...@gmail.com> > wrote: > > Hello, > > I'm using obabel random conformation generator. I ask for 30 conformers on a > system with 30 rotatable dihedrals. Of the 30 conformers, I will only get 10 > conformers that are actually different, meaning that I get 3 of the same > conformations for each conformer. I would think that asking for 30 structures > from a system with such flexibility would result in 30 different > conformations. Is the random conformer generator flawed? Is there a better > way to get actual random conformations? > > Thanks for the help, > Carrie > ------------------------------------------------------------------------------ > Check out the vibrant tech community on one of the world's most > engaging tech sites, Slashdot.org! > http://sdm.link/slashdot_______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
