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obconformer(1)      DragonFly General Commands Manual (urm)     obconformer(1)


NAME

     obconformer - generate conformer coordinates


SYNOPSIS

     obconformer # of conformers # of optimization steps filename


DESCRIPTION

     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.


EXAMPLES

           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

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

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


AUTHORS

     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>


COPYRIGHT

     Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
     Some portions 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 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.

Open Babel 2.2                   July 4, 2008                   Open Babel 2.2

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