Re: [Open Babel] ForceField Help

2015-04-09 Thread Noel O'Boyle
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

Re: [Open Babel] ForceField Help

2015-04-08 Thread Noel O'Boyle
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