White-Bovill force field

In the study by Anet and Anet the abilities of nine different force fields were tested to reproduce geometry and energy data on a single molecule cis-sy -cis-perhydroanthracene. The aim of this study was to test the performance of force fields with experimental data not available at the time of force field parameterization. Experimental conformational energy data (inversion energy barrier) was best reproduced by the Boyd force field, followed by MM2 and the White-Bovill force field. Except for MM2, the force fields included in this study are not extensively used today. A discussion of these earlier force fields has been published. ... 

Examples are the Tripos force field (22), the COSMIC force field (23), and that of White and Bovill (24), which uses only two atom types, those at the end of the bond to parameterize the torsional potential rather than the four types of the atoms used to define the torsional angle. One has only to consider the number of combinations of 20 atom subtypes taken four at time (160,000) versus two at a time (400) to understand the explosion of parameters that occurs with increased atom sub-types. The simplifying assumption in parameterization of the torsional potential reduces to some extent the quality of the results (25), but allows the use of the simplified force fields (22) in many situations where other force fields would lack appropriate parameters. The situation can become complicated, however. For example, the amide bond is normally represented by one set of parameters, whether the configuration is cis or trans. Experiments data are quite compelling that the electronic state is different between the two configurations, and different parameter sets should be used for accurate results (Fig. 3.1). Only AM-BER/OPLS currently distinguishes between these two conformational states (26). Certainly, the limited parameterization of simplified force fields would not allow accurate prediction of spectra that is more reflective of the dynamic behavior of the molecule. 

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