Merck Molecular Force Field

Merck Molecular Force Field (MMFF) is a family of force fields developed by Merck Research Laboratories. They are based on the MM3 force field. MMFF is not optimized for a single use (like either simulating proteins or small molecules), but tries to perform well for a wide range of organic chemistry calculations. The parameters in the force field have been derived from computational data.

The first published force field in the family is MMFF94.[1] A set of molecular structures and the corresponding output of Halgren's MMFF94 implementation is provided at the Computational Chemistry List (http://server.ccl.net/cca/data/MMFF94/) for validation of other MMFF implementations.

See also

References

  1. ↑ Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94, Thomas A. Halgren, J. Comp. Chem.; 1996; 490-519, doi:10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P


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