obenergy man page

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

babel(1), obminimize(1), obrotamer(1).

The web pages for Open Babel can be found at: < http://openbabel.org/>

The web pages for Open Babel Molecular Mechanics can be found at: < http://openbabel.org/wiki/Molecular_mechanics>

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

Referenced By

babel(1), obconformer(1), obminimize(1), obrotamer(1).

July 4, 2008