1obrotamer(1)                User's Reference Manual               obrotamer(1)
2

NAME

4     obrotamer — generate conformer/rotamer coordinates
5

SYNOPSIS

7     obrotamer filename
8

DESCRIPTION

10     The obrotamer tool can be used as part of a conformational search by gen‐
11     erating random isomers based on rotating dihedral angles. These rotamers
12     are not conformers -- that is, obrotamer does not perform geometry opti‐
13     mization after generating the rotamer structure. The obminimize tool can
14     do geometry optimization using molecular mechanics.
15

EXAMPLES

17           obrotamer baseconformer.sdf >rotamer1.sdf
18
19     Generate a random rotational isomer of baseconformer.sdf and write it to
20     rotamer1.sdf
21

SEE ALSO

23     babel(1), obenergy(1), obfit(1), obgrep(1), obminimize(1), obrotate(1).
24
25     The web pages for Open Babel can be found at: <http://openbabel.org/>
26

AUTHORS

28     Open Babel is developed by a cast of many, including currrent maintainers
29     Geoff Hutchison, Chris Morley, Michael Banck, and innumerable others who
30     have contributed fixes and additions.  For more contributors to Open
31     Babel, see <http://openbabel.org/wiki/THANKS>
32

34     Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
35     Some portions Copyright (C) 2001-2007 by Geoffrey R. Hutchison and other
36     contributors.
37
38      This program is free software; you can redistribute it and/or modify it
39     under the terms of the GNU General Public License as published by the
40     Free Software Foundation version 2 of the License.
41
42      This program is distributed in the hope that it will be useful, but
43     WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABIL‐
44     ITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public
45     License for more details.
46
47Open Babel 2.2                   July 4, 2008                   Open Babel 2.2
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