DragonFly On-Line Manual Pages

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

NAME
     obrotamer - generate conformer/rotamer coordinates

SYNOPSIS
     obrotamer filename

DESCRIPTION
     The obrotamer tool can be used as part of a conformational search by
     generating random isomers based on rotating dihedral angles. These
     rotamers are not conformers -- that is, obrotamer does not perform
     geometry optimization after generating the rotamer structure. The
     obminimize tool can do geometry optimization using molecular mechanics.

EXAMPLES
           obrotamer baseconformer.sdf >rotamer1.sdf

     Generate a random rotational isomer of baseconformer.sdf and write it to
     rotamer1.sdf

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) 2001-2007 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