1obenergy(1) User's Reference Manual obenergy(1)
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4 obenergy — calculate the energy for a molecule
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7 obenergy [OPTIONS] filename
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10 The obenergy tool can be used to calculate the energy for molecules
11 inside (multi-)molecule files (e.g., MOL2, etc.)
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14 If no filename is given, obenergy will give all options including the
15 available forcefields.
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17 -v Verbose: print out all individual energy interactions
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19 -ff forcefield
20 Select the forcefield
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23 View the possible options, including available forcefields:
24 obenergy
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26 Calculate the energy for the molecule(s) in file test.mol2:
27 obenergy test.mol2
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29 Calculate the energy for the molecule(s) in file test.mol2 using the
30 Ghemical forcefield:
31 obenergy -ff Ghemical test.mol2
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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
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38 babel(1), obminimize(1), obrotamer(1).
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40 The web pages for Open Babel can be found at: <http://openbabel.org/>
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42 The web pages for Open Babel Molecular Mechanics can be found at:
43 <http://openbabel.org/wiki/Molecular_mechanics>
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46 The obenergy program was contributed by Tim Vandermeersch.
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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>
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54 Copyright (C) 2007 by Tim Vandermeersch.
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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