DragonFly On-Line Manual Pages

obenergy(1)         DragonFly General Commands Manual (urm)        obenergy(1)

NAME
     obenergy - calculate the energy for a molecule

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 Tim Vandermeersch.

     Open Babel is developed by a cast of many, including currrent maintainers
     Geoff Hutchison, Chris Morley, 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.

Open Babel 2.2                   July 4, 2008                   Open Babel 2.2