MMFF94 Force Field (mmff94)#

The MMFF94 force field (and the related MMFF94s) were developed by Merck and are sometimes called the Merck Molecular Force Field, although MMFF94 is no longer considered an acronym.

The method provides good accuracy across a range of organic and drug-like molecules. The core parameterization was provided by high-quality quantum calculations, rather than experimental data, across ~500 test molecular systems.

The method includes parameters for a wide range of atom types including the following common organic elements: C, H, N, O, F, Si, P, S, Cl, Br, and I. It also supports the following common ions: Fe+2, Fe+3, F-, Cl-, Br-, Li+, Na+, K+, Zn+2, Ca+2, Cu+1, Cu+2, and Mg+2. The Open Babel implementation should automatically perform atom typing and recognize these elements.

MMFF94 performs well at optimizing geometries, bond lengths, angles, etc. and includes electrostatic and hydrogen-bonding effects.

Note

If you use MMFF94 you should cite the appropriate papers:

  1. Thomas A. Halgren, J. Comput. Chem., 17, 490-519 (1996).

  2. Thomas A. Halgren, J. Comput. Chem., 17, 520-552 (1996).

  3. Thomas A. Halgren, J. Comput. Chem., 17, 553-586 (1996).

  4. Thomas A. Halgren and Robert B. Nachbar, J. Comput. Chem., 17, 587-615 (1996).

  5. Thomas A. Halgren, J. Comput. Chem., 17, 616-641 (1996).

Some experiments and most theoretical calculations show significant pyramidal “puckering” at nitrogens in isolated structures. The MMFF94s (static) variant has slightly different out-of-plane bending and dihedral torsion parameters to planarize certain types of delocalized trigonal N atoms, such as aromatic aniline. This provides a better match to the time-average molecular geometry in solution or crystal structures.

If you are comparing force-field optimized molecules to crystal structure geometries, we recommend using the MMFF94s variant for this reason. All other parameters are identical.

However, if you are perfoming “docking” simulations, consideration of active solution conformations, or other types of computational studies, we recommend using the MMFF94 variant, since one form or another of the N geometry will predominate.

Note

If you use MMFF94s, you should also cite the following paper that details that method:

  1. Thomas A. Halgren, J. Comput. Chem., 20, 720-729 (1999).