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obprobe: create electrostatic probe grid


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


babel(1). The web pages for Open Babel can be found at: <//openbabel.org/>


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 <//openbabel.org/wiki/THANKS>


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. OBPROBE(1)

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