OBPROBE(1)               General Commands Manual (urm)              OBPROBE(1)

نام (NAME)
     obprobe – create electrostatic probe grid

خلاصه دستور (SYNOPSIS)
     obprobe [OPTIONS] type pchg filename

توضیحات (DESCRIPTION)
     The obprobe tool creates a grid around a molecule, placing a probe atom
     with a specified atom type and partial charge at each point to calculate
     the MMFF94 energy.  This can be used for docking experiments to test
     hydrogen-bond affinity, electrostatic potential, etc.  Output is sent to
     standard output using the Gaussian Cube format.

گزینه‌ها (OPTIONS)
     If no filename is given, obprobe will give all options including the
     example probes.

     -s stepsize
           Set the resolution of the grid (stepsize)

     -p padding
           Set the padding — extra distance on each side of the box formed by
           the molecule.

     type  MMFF94 atom type

     pchg  MMFF94 partial charge

مثال‌ها (EXAMPLES)
     Probe the file pyridines.sdf using a carbonyl oxygen — a hydrogen bond
     acceptor with partial charge -0.57:
           obprobe 7 -0.57 pyridines.sdf

     Probe the file pyridines.sdf using a phenyl carbon atom — a hydrophobic
     atom with no partial charge:
           obprobe 37 0.0 pyridines.sdf

همچنین ببینید (SEE ALSO)
     obabel(1).

     The web pages for Open Babel can be found at: <https://openbabel.org/>

نویسندگان (AUTHORS)
     The obprobe 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>

حق نشر (COPYRIGHT)
     Copyright (C) 2006-2008 by Tim Vandermeersch
     Some portions Copyright (C) 2004-2008 by Geoffrey R. Hutchison and other
     contributors.

     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