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Man Pages


Manual Reference Pages  -  OBROTAMER (1)

NAME

obrotamer - generate conformer/rotamer coordinates

CONTENTS

Synopsis
Description
Examples
See Also
Authors
Copyright

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


.An -nosplit Open Babel is developed by a cast of many, including currrent maintainers
.An Geoff Hutchison ,
.An Chris Morley ,
.An 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.

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