Manual Reference Pages - OBCONFORMER (1)
- generate conformer coordinates
# of conformers
# of optimization steps
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
The web pages for Open Babel can be found at:
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
Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
Some portions Copyright (C) 2001-2008 by Geoffrey R. Hutchison and
This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation version 2 of the License.
This program is distributed in the hope that it will be useful, but
WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
General Public License for more details.
Visit the GSP FreeBSD Man Page Interface.
Output converted with manServer 1.07.