Merck Molecular Force Field

Validation suite:

http://server.ccl.net/cca/data/MMFF94/

Refs:

Halgren,T.A. (1996) Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94. J.Comp.Chem., 17, 490-519.

Halgren,T.A. (1996) Merck molecular force field. II. MMFF94 van der Waals and electrostatic parameters for intermolecular interactions. J.Comp.Chem., 17, 520-552.

Halgren,T.A. (1996) Merck molecular force field. III. Molecular geometries and vibrational frequencies for MMFF94. J.Comp.Chem., 17, 553-586.

Halgren,T.A., Nachbar, R.B. (1996) Merck molecular force field. IV. conformational energies and geometries for MMFF94. J.Comp.Chem., 17, 587-615.

Halgren,T.A. (1996) Merck molecular force field. V. Extension of MMFF94 using experimental data, additional computational data, and empirical rules. J.Comp.Chem., 17, 616-641.

Halgren,T.A. (1996) MMFF VI. MMFF94s option for energy minimization studies. J.Comp.Chem., 17, 720-729.

Halgren,T.A. (1996) MMFF VII. Characterization of MMFF94, MMFF94s, and other widely available force fields for conformational energies and for intermolecular-interaction energies and geometries. J.Comp.Chem., 17, 730-748.