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Man Pages


Manual Reference Pages  -  OBENERGY (1)

NAME

obenergy - calculate the energy for a molecule

CONTENTS

Synopsis
Description
Options
Examples
See Also
Authors
Copyright

SYNOPSIS

obenergy [OPTIONS] filename

DESCRIPTION

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

OPTIONS

If no filename is given, obenergy will give all options including the available forcefields.
-v Verbose: print out all individual energy interactions
-ff forcefield
  Select the forcefield

EXAMPLES

View the possible options, including available forcefields:

    obenergy

Calculate the energy for the molecule(s) in file test.mol2:

    obenergy test.mol2

Calculate the energy for the molecule(s) in file test.mol2 using the Ghemical forcefield:

    obenergy -ff Ghemical test.mol2

Calculate the energy for the molecule(s) in file test.mol2 and print out all individual energy interactions:

    obenergy -v test.mol2

SEE ALSO

babel(1), obminimize(1), obrotamer(1).

The web pages for Open Babel can be found at:  <http://openbabel.org/>

The web pages for Open Babel Molecular Mechanics can be found at:  <http://openbabel.org/wiki/Molecular_mechanics>

AUTHORS

The obenergy program was contributed by
.An Tim Vandermeersch.


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

COPYRIGHT

Copyright (C) 2007 by Tim Vandermeersch.

This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation version 2 of the License.

This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.

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