obenergy (1) - Linux Manuals

obenergy: calculate the energy for a molecule

NAME

obenergy - calculate the energy for a molecule

SYNOPSIS

[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"

AUTHORS

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

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.