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.

Open Babel 3.1                                    Oct 10, 2019                                     obminimize(1)