Merck Molecular Force Field

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Merck Molecular Force Field (MMFF) is a family of chemistry force fields developed by Merck Research Laboratories. They are based on the MM3 force field. MMFF is not optimized for one use, such as 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 for validating other MMFF implementations.[2]

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  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
  2. ^ Kearsley, Simon (June 1999). "MMFF94 Validation Suite". Computational Chemistry List, Ltd. Retrieved 17 September 2016.