I'm afraid not. :-/ You could try one of the other approaches like the genetic algorithm, and see whether it progresses faster.
On Wed, 12 Dec 2018 at 21:45, Michele Galasso <michele.gala...@skoltech.ru> wrote: > Hello everyone! > > > I am using the weighted rotor search implemented in Open Babel in order to > search for low-energy conformers of a huge molecule. > > > Since the total number of rotamers is of the order 10^16, I cannot explore > a decent portion of the search space by running the code serially (I use a > python script, which calls the function WeightedRotorSearch). > > > Is it possible to parallelize the optimization of trial conformers on many > cores? How to do that properly? > > > > Thank you in advance for your help, > > Michele Galasso > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss >
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