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

NAME

4     obconformer — generate conformer coordinates
5

SYNOPSIS

7     obconformer # of conformers # of optimization steps filename
8

DESCRIPTION

10     The obconformer tool can be used as part of a conformational study by
11     generating random conformers using a Monte Carlo search. The best con‐
12     former out of the batch of conformers will be output, after taking the
13     supplied number of geometry optimization steps. By default, obconformer
14     uses the MMFF94 force field.
15

EXAMPLES

17           obconformer 250 100 baseconformer.sdf >rotamer1.sdf
18
19     Generate the best conformer (out of 250) of baseconformer.sdf and write
20     it to rotamer1.sdf after 100 geometry optimization steps
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) 2001-2008 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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