Difference between revisions of "Obconformer"
(New page: ==Name== '''obconformer''' -- generate low-energy conformers ==Synopsis== '''obconformer''' '''# of test conformers''' '''# of optimization steps''' ''filename'' ==Description== The o...)
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'''obconformer''' ''# of test conformers''''# of optimization steps''''filename''
Latest revision as of 09:19, 3 July 2008
obconformer -- generate low-energy conformers
obconformer <# of test conformers> <# of optimization steps> filename
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.
Generate the best conformer (out of 250) of baseconformer.sdf and write it to rotamer1.sdf after 100 geometry optimization steps:
obconformer 250 100 baseconformer.sdf >conformer.sdf
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 the Contributor list
Copyright (C) 2001-2008 by Geoffrey R. Hutchison and other contributors.
This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License, version 2, as published by the Free Software Foundation.
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.