NAME

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

SYNOPSIS

     obminimize [OPTIONS] filename

DESCRIPTION

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

OPTIONS

     If no filename is given, obminimize will give all options including the available
     forcefields.

     -n steps
           Specify the maximum number of steps (default=2500)

     -cg   Use conjugate gradients algorithm (default)

     -sd   Use steepest descent algorithm

     -c criteria
           Set convergence criteria (default=1e-6)

     -ff forcefield
           Select the forcefield

EXAMPLES

     View the possible options, including available forcefields:
           obminimize

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

     Minimize the energy for the molecule(s) in file test.mol2 using the Ghemical forcefield:
           obminimize -ff Ghemical test.mol2

     Minimize the energy for the molecule(s) in file test.mol2 by taking at most 300 geometry
     optimization steps
           obminimize -n 300 test.mol2

     Minimize the energy for the molecule(s) in file test.mol2 using the steepest descent
     algorithm and convergence criteria 1e-5:
           obminimize -sd -c 1e-5 test.mol2

SEE ALSO

     obabel(1), obenergy(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 minimize 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.