obconformer (1) - Linux Man Pages
obconformer: generate conformer coordinates
NAMEobconformer - generate conformer coordinates
SYNOPSIS# of conformers # of optimization steps filename
DESCRIPTIONThe 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"
AUTHORSAn -nosplit Open Babel is developed by a cast of many, including currrent maintainers An Geoff Hutchison , An Chris Morley , An Michael Banck , and innumerable others who have contributed fixes and additions. For more contributors to Open Babel, see <http://openbabel.org/wiki/THANKS>
COPYRIGHTCopyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
Some portions Copyright (C) 2001-2008 by Geoffrey R. Hutchison and other contributors.