Sorry - I should have pointed out that the above does not optimise the
structure. It just performs a single-point calculation. If you want to
optimise the structure, maybe I should just point you to the official
docs at:
http://open-babel.readthedocs.org/en/latest/Command-line_tools/babel.html#forc
Given a 3D structure, you can write out the energy as follows:
obabel input.mol -otxt --energy --ff mmff94 --append Energy
For help, see "obabel -L energy".
- Noel
On 8 April 2015 at 11:43, Gulzar Singh wrote:
> Hi
> I want to know the energy of small molecules from drugbank. The forcefield
> b