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OBMINIMIZE(1) User's Reference Manual 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 Ghemi- cal 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 steep- est 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 un- der 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 FIT- NESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. Open Babel 3.2 May 26, 2026 OBMINIMIZE(1)
NAME | SYNOPSIS | DESCRIPTION | OPTIONS | EXAMPLES | SEE ALSO | AUTHORS | COPYRIGHT
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