NAME

       obprobe — create electrostatic probe grid

SYNOPSIS

       obprobe [OPTIONS] type pchg filename

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.

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

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

SEE ALSO

       obabel(1).

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

AUTHORS

       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 <http://openbabel.org/wiki/THANKS>

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 3.1                                    Oct 10, 2019                                        obprobe(1)