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obconformer - Man Page

generate conformer coordinates


obconformer#-of-conformers #-of-optimization-steps filename [forcefield]


The obconformer tool can be used as part of a conformational study by generating random conformers using a Monte Carlo search. The best conformer out of the batch of conformers will be output, after taking the supplied number of geometry optimization steps. By default, obconformer uses the MMFF94 force field.


obconformer 250 100 baseconformer.sdf > rotamer1.sdf

Generate the best conformer (out of 250) of baseconformer.sdf and write it to rotamer1.sdf after 100 geometry optimization steps

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


October 10, 2019