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UNTITLED()			     LOCAL			    UNTITLED()

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 numer 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: <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 current  maintain-
       ers  Geoff Hutchison, Chris Morley, Michael Banck, and innumerable oth-
       ers 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  MER-
       CHANTABILITY  or	FITNESS	FOR A PARTICULAR PURPOSE.  See the GNU General
       Public License for more details.

Open Babel 3.1			 Oct 10, 2019			 obminimize(1)

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