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#forcefield-energy-and-minimization
- Noel On 8 April 2015 at 20:16, Noel O'Boyle <baoille...@gmail.com> wrote: > 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 <gulzar.sing...@gmail.com> wrote: >> Hi >> I want to know the energy of small molecules from drugbank. The forcefield >> better for such molecules is mmff which is in openbabel. >> How to apply this mmff to pdb/sdf/xyz format? >> What are the steps to apply force field? >> >> Thank You >> >> ------------------------------------------------------------------------------ >> BPM Camp - Free Virtual Workshop May 6th at 10am PDT/1PM EDT >> Develop your own process in accordance with the BPMN 2 standard >> Learn Process modeling best practices with Bonita BPM through live exercises >> http://www.bonitasoft.com/be-part-of-it/events/bpm-camp-virtual- event?utm_ >> source=Sourceforge_BPM_Camp_5_6_15&utm_medium=email&utm_campaign=VA_SF >> _______________________________________________ >> OpenBabel-discuss mailing list >> OpenBabel-discuss@lists.sourceforge.net >> https://lists.sourceforge.net/lists/listinfo/openbabel-discuss >> ------------------------------------------------------------------------------ BPM Camp - Free Virtual Workshop May 6th at 10am PDT/1PM EDT Develop your own process in accordance with the BPMN 2 standard Learn Process modeling best practices with Bonita BPM through live exercises http://www.bonitasoft.com/be-part-of-it/events/bpm-camp-virtual- event?utm_ source=Sourceforge_BPM_Camp_5_6_15&utm_medium=email&utm_campaign=VA_SF _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
