OBMINIMIZE(1)            General Commands Manual (urm)           OBMINIMIZE(1)

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.

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

     -cg   Use conjugate gradients algorithm (default)

     -sd   Use steepest descent algorithm

     -newton
           Use Newton2Num linesearch (default=Simple)

     -ff forcefield
           Select the forcefield

     -o format
           Select the output file format

     -h    Add hydrogen atoms

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

     -cut  Use cut-off (default=don't use cut-off)

     -rvdw rvdw
           Specify the VDW cut-off distance (default=6.0)

     -rele rele
           Specify the Electrostatic cut-off distance (default=10.0)

     -pf freq
           Specify the frequency to update the non-bonded pairs (default=10)

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: <https://openbabel.org/>

     The web pages for Open Babel Molecular Mechanics can be found at:
     <https://openbabel.org/docs/Forcefields/Overview.html>

AUTHORS
     The minimize program was contributed by Tim Vandermeersch.

     Open Babel is developed by a cast of many, including current maintainers
     Geoff Hutchison, Chris Morley, Michael Banck, and innumerable others who
     have contributed fixes and additions.  For more contributors to Open
     Babel, see <https://openbabel.org/docs/Introduction/thanks.html>

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 3.2                   May 26, 2026                   Open Babel 3.2