Provided by: openbabel_2.4.1+dfsg-3_amd64 bug


     obprobe — create electrostatic probe grid


     obprobe [OPTIONS] type pchg filename


     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.


     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


     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



     The web pages for Open Babel can be found at: <>


     The obprobe 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 <>


     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

      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.