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

NAME

4     obminimize — optimize the geometry, minimize the energy for a molecule
5

SYNOPSIS

7     obminimize [OPTIONS] filename
8

DESCRIPTION

10     The obminimize tool can be used to minimize the energy for molecules
11     inside (multi-)molecule files (e.g., MOL2, etc.)
12

OPTIONS

14     If no filename is given, obminimize will give all options including the
15     available forcefields.
16
17     -n steps
18           Specify the maximum number of steps (default=2500)
19
20     -cg   Use conjugate gradients algorithm (default)
21
22     -sd   Use steepest descent algorithm
23
24     -c criteria
25           Set convergence criteria (default=1e-6)
26
27     -ff forcefield
28           Select the forcefield
29

EXAMPLES

31     View the possible options, including available forcefields:
32           obminimize
33
34     Minimize the energy for the molecule(s) in file test.mol2:
35           obminimize test.mol2
36
37     Minimize the energy for the molecule(s) in file test.mol2 using the Ghem‐
38     ical forcefield:
39           obminimize -ff Ghemical test.mol2
40
41     Minimize the energy for the molecule(s) in file test.mol2 by taking at
42     most 300 geometry optimization steps
43           obminimize -n 300 test.mol2
44
45     Minimize the energy for the molecule(s) in file test.mol2 using the
46     steepest descent algorithm and convergence criteria 1e-5:
47           obminimize -sd -c 1e-5 test.mol2
48

SEE ALSO

50     babel(1), obenergy(1), obrotamer(1).
51
52     The web pages for Open Babel can be found at: <http://openbabel.org/>
53
54     The web pages for Open Babel Molecular Mechanics can be found at:
55     <http://openbabel.org/wiki/Molecular_mechanics>
56

AUTHORS

58     The minimize program was contributed by Tim Vandermeersch.
59
60     Open Babel is developed by a cast of many, including currrent maintainers
61     Geoff Hutchison, Chris Morley, Michael Banck, and innumerable others who
62     have contributed fixes and additions.  For more contributors to Open
63     Babel, see <http://openbabel.org/wiki/THANKS>
64

66     Copyright (C) 2007 by Tim Vandermeersch.
67
68      This program is free software; you can redistribute it and/or modify it
69     under the terms of the GNU General Public License as published by the
70     Free Software Foundation version 2 of the License.
71
72      This program is distributed in the hope that it will be useful, but
73     WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABIL‐
74     ITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU General Public
75     License for more details.
76
77Open Babel 2.2                   July 4, 2008                   Open Babel 2.2
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