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

NAME

4     obenergy — calculate the energy for a molecule
5

SYNOPSIS

7     obenergy [OPTIONS] filename
8

DESCRIPTION

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

OPTIONS

14     If no filename is given, obenergy will give all options including the
15     available forcefields.
16
17     -v    Verbose: print out all individual energy interactions
18
19     -ff forcefield
20           Select the forcefield
21

EXAMPLES

23     View the possible options, including available forcefields:
24           obenergy
25
26     Calculate the energy for the molecule(s) in file test.mol2:
27           obenergy test.mol2
28
29     Calculate the energy for the molecule(s) in file test.mol2 using the
30     Ghemical forcefield:
31           obenergy -ff Ghemical test.mol2
32
33     Calculate the energy for the molecule(s) in file test.mol2 and print out
34     all individual energy interactions:
35           obenergy -v test.mol2
36

SEE ALSO

38     babel(1), obminimize(1), obrotamer(1).
39
40     The web pages for Open Babel can be found at: <http://openbabel.org/>
41
42     The web pages for Open Babel Molecular Mechanics can be found at:
43     <http://openbabel.org/wiki/Molecular_mechanics>
44

AUTHORS

46     The obenergy program was contributed by Tim Vandermeersch.
47
48     Open Babel is developed by a cast of many, including currrent maintainers
49     Geoff Hutchison, Chris Morley, Michael Banck, and innumerable others who
50     have contributed fixes and additions.  For more contributors to Open
51     Babel, see <http://openbabel.org/wiki/THANKS>
52

54     Copyright (C) 2007 by Tim Vandermeersch.
55
56      This program is free software; you can redistribute it and/or modify it
57     under the terms of the GNU General Public License as published by the
58     Free Software Foundation version 2 of the License.
59
60      This program is distributed in the hope that it will be useful, but
61     WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABIL‐
62     ITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU General Public
63     License for more details.
64
65Open Babel 2.2                   July 4, 2008                   Open Babel 2.2
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