Professional Molecular Mechanics Force Fields

The original molecular-mechanics force field was developed by Allinger, and is generally referred to as MM. You should read the definitive text by Burkert and Allinger (1982) for more details. This model was followed by the MM2 model (Allinger, 1977), and I thought that you might like to read the synopsis. 

A Hydrocarbon Force Field Utilizing Vj and Va Torsional Terms 

The following additional force fields are currently available in serious professional modelling packages. 

This is an extension of MM2, and it was designed primarily for small organic molecules. It uses a cubic stretching potential 

the angle-bending term is modified from 

UaB = 5 s,AB( AB — e,AB)2 Also, the angle-bending term is modified from 

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Many of the topics treated in Volumes 1-4 are still of interest to a small band of professional theoretical chemists. Twenty years ago, Molecular Mechanics was in its infancy. A number of calculations had been reported for hydrocarbons, but force fields were rather primitive, as was the graphical user interface. In my opinion, it was the GUI that was responsible for the exponential growth of Molecular Mechanics and Molecular Dynamics. Many... 

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