SYNOPSIS[OPTIONS ] type pchg filename
DESCRIPTIONThe 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.
OPTIONSIf 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.
- MMFF94 atom type
- 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"
AUTHORSThe obprobe program was contributed by An Tim Vandermeersch.
An -nosplit Open Babel is developed by a cast of many, including currrent maintainers An Geoff Hutchison , An Chris Morley , An Michael Banck , and innumerable others who have contributed fixes and additions. For more contributors to Open Babel, see <http://openbabel.org/wiki/THANKS>
COPYRIGHTCopyright (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.