Obrotamer

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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

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

obrotamer baseconformer.sdf >rotamer1.sdf

See Also

babel, obenergy, obfit, obgrep, obminimize, obrotate.

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 the Contributor list

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, version 2, as published by the Free Software Foundation.

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.