Hi,
> According to "obabel -L conformer" there is an option that will carry out > an exhaustive systematic search for the lowest energy conformer. When I > execute "obabel --conformer --systematic", my output structure is identical > to the input structure. For example: > > $ obabel in.xyz -O out.xyz --conformer --systematic > 1 molecule converted > > $ diff in.xyz out.xyz > 2c2 > < > --- > > in.xyz > > Am I executing the program incorrectly? > > --systematic doesn't output conformers for me too. But e.g. --nconf 20 --writeconformers, instead of --systematic, does output 20 conformers (starting from a 3D sdf). obabel in.sdf -Oout.sdf --conformer --nconf 20 --writeconformers Did you try confab? http://open-babel.readthedocs.org/en/latest/3DStructureGen/multipleconformers.html http://forums.openbabel.org/Confab-algorithm-for-openbabel-conformer-search-td4658039.html Regards, Pascal
------------------------------------------------------------------------------
_______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
