Hi,

Ghemical should never be used. It was only used for testing the initial
implementation due to it's simplicity.

MMFF94 should be used for drug-like molecules. GAFF is also for
organic/biological molecules. UFF can be used for cases where MMFF94/GAFF
setup fails. There might be some cases where UFF would be preferred over
MMFF94/GAFF but Geoff probably knows more about these cases.

Tim

On Mon, Feb 4, 2013 at 4:24 PM, David Lonie <david.lo...@kitware.com> wrote:

> Hi list,
>
> We're in the process of developing Avogadro 2, and I'm currently adding an
> interface to perform the obabel minimize operation on a molecule.
>
> My question: Is there a heuristic that can be used to select the "best"
> forcefield for a given molecule? As I understand it:
>
> * Ghemical is good for pure organics, say only C, H, O, N, S
> * MMFF94 is good for dynamics
> * UFF is good for non-organics
>
> This is mostly inline with the documentation on the avogadro wiki:
>
> http://avogadro.openmolecules.net/wiki/Tutorials:Force_fields
>
> My big questions are:
>
> * Are there cases where MMFF94s should be preferred to Ghemical?
> * Is GAFF particularly good at any systems that the others handle poorly?
>
> Comments, corrections, suggestions are welcome!
>
> Thanks,
> Dave
>
>
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