obrotamer(1) 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
obabel(1), obenergy(1), obfit(1), obgrep(1), obminimize(1), obrotate(1).
The web pages for Open Babel can be found at:
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
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 3.1 October 10, 2019 Open Babel 3.1