QCFF force field

Allinger s MM2 force field has been employed to model the differing stereochemical effects observed in the thermal and anionic Michael addition of compound (1) to acrylates <88JOC3879). Conformational studies have been carried out on 2-amino-6-methyl-4,5,7,8-tetrahydro-6/f-oxazolo[5,4- /]azepine (2) and 2,3,4,5-tetrahydro-l-phenyl-l Af-3-benzazepine (3) using the QCFF/PI method <87JST(37)137>. 

An early description of the representation of a covalent bond connecting QM and MM atoms was given by Warshel and Levitt, who used a single hybrid orbital on the MM atom in the QM/MM joint region.32 In that study, the semiempirical QCFF/ALL method (quantum consistent force field) was em-... 

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