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obrotamer

man page of obrotamer

obrotamer: generate conformer/rotamer coordinates

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: <//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 <//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. OBROTAMER(1)
 
 
 

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