obenergy1

Usage

Overview

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