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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