3/30/2005 CHEM 408 - Sp05L12 - 1The Force Field The Force Field ManagerieManagerie• beginning in the 1980’s a large number of MM force fields have been developed by different groups; many are now commercialized• these ffs are intended for a variety of purposes, and can vary greatly in sophistication and accuracy• in addition to general-purpose “force fields” a huge number of more specific models, for example for water, have also been developed • HyperChem makes available four force-fields:• “MM+”•AMBER•BIO+CHARMM•OPLS3/30/2005 CHEM 408 - Sp05L12 - 23/30/2005 CHEM 408 - Sp05L12 - 3A Brief Summary of Force Fields from F. Jensen, Introduction to Computational Chemistry(Wiley, 1999)3/30/2005 CHEM 408 - Sp05L12 - 4A Tabulation of Sourcesfrom C. J. Cramer, Essentials of Computational Chemistry (Wiley, 2002)3/30/2005 CHEM 408 - Sp05L12 - 53/30/2005 CHEM 408 - Sp05L12 - 63/30/2005 CHEM 408 - Sp05L12 - 73/30/2005 CHEM 408 - Sp05L12 - 83/30/2005 CHEM 408 - Sp05L12 - 9A Comparison of FFAccuracy I. Pettersson & T, Liljefors, Reviews of Computational Chemistry 9, 167 (1996).3/30/2005 CHEM 408 - Sp05L12 -
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