obrotamer - Man Page

generate conformer/rotamer coordinates




The obrotamer tool can be used as part of a conformational search by generating random isomers based on rotating dihedral angles. These rotamers are not conformers -- that is, obrotamer does not perform geometry optimization after generating the rotamer structure. The obminimize tool can do geometry optimization using molecular mechanics.


obrotamer baseconformer.sdf > rotamer1.sdf

Generate a random rotational isomer of baseconformer.sdf and write it to rotamer1.sdf

See Also

obabel(1), obenergy(1), obfit(1), obgrep(1), obminimize(1), obrotate(1).

The web pages for Open Babel can be found at: <http://openbabel.org/>


Open Babel is developed by a cast of many, including currrent maintainers Geoff Hutchison, Chris Morley, Michael Banck, and innumerable others who have contributed fixes and additions. For more contributors to Open Babel, see <http://openbabel.org/wiki/THANKS>

Referenced By

obabel(1), obenergy(1), obminimize(1).

October 10, 2019