Difference between revisions of "Obrotamer"

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m (Reverted edit of TroclAordo, changed back to last version by Ghutchis)
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[[babel]], [[obenergy]], [[obfit]], [[obgrep]], [[obminimize]], [[obrotate]].
[[babel]], [[obenergy]], [[obfit]], [[obgrep]], [[obminimize]], [[obrotate]].
The web pages for Open Babel can be found at: <'''http://openbabel.sourceforge.net/'''>
The web pages for Open Babel can be found at: <'''http://openbabel.org/'''>

Latest revision as of 09:13, 3 July 2008


obrotamer -- generate conformer/rotamer coordinates


obrotamer filename


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.


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/>


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 (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.