NAMEobenergy - calculate the energy for a molecule
SYNOPSIS[OPTIONS ] filename
DESCRIPTIONThe obenergy tool can be used to calculate the energy for molecules inside (multi-)molecule files (e.g., MOL2, etc.)
OPTIONSIf no filename is given, obenergy will give all options including the available forcefields.
- Verbose: print out all individual energy interactions
- -ff forcefield
- Select the forcefield
View the possible options, including available forcefields:
Calculate the energy for the molecule(s) in file test.mol2:
Calculate the energy for the molecule(s) in file test.mol2 using the Ghemical forcefield:
"obenergy -ff Ghemical test.mol2"
Calculate the energy for the molecule(s) in file test.mol2 and print out all individual energy interactions:
"obenergy -v test.mol2"
SEE ALSObabel(1), obminimize(1), obrotamer(1).
The web pages for Open Babel can be found at: <openbabel.org>
The web pages for Open Babel Molecular Mechanics can be found at: <openbabel.org/wiki/Molecular_mechanics>
AUTHORSThe obenergy 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 <openbabel.org/wiki/THANKS>
COPYRIGHTCopyright (C) 2007 by Tim Vandermeersch.
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.