obenergy(1) General Commands Manual (urm) obenergy(1)
NAME
obenergy - calculate the energy for a molecule
SYNOPSIS
obenergy [OPTIONS] filename
DESCRIPTION
The obenergy tool can be used to calculate the energy for molecules
inside (multi-)molecule files (e.g., MOL2, etc.)
OPTIONS
If no filename is given, obenergy will give all options including the
available forcefields.
-v Verbose: print out all individual energy interactions
-ff forcefield
Select the forcefield
EXAMPLES
View the possible options, including available forcefields:
obenergy
Calculate the energy for the molecule(s) in file test.mol2:
obenergy 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 ALSO
obabel(1), obminimize(1), obrotamer(1).
The web pages for Open Babel can be found at:
The web pages for Open Babel Molecular Mechanics can be found at:
AUTHORS
The obenergy 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
Copyright (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.
Open Babel 3.1 October 10, 2019 Open Babel 3.1