Force fields from ab initio calculations

TABLE 19. Selected structural parameters of the R2C=C—NR2 moiety (bond lengths in A, bond and torsional angles in degrees) for the set of enamines and aniline derivatives used in the parameterization of MM2 and MM3 as obtained by the two force fields, from ab initio calculations and from experiment44. Reproduced by permission of John Wiley Sons, Inc. from Ref. 44... 

Fermeglia M, Fraione M, Pricl S (2003) Development of an all-atoms force field from ab initio calculations for alternative refrigerants. Fluid Phase Equilib 210 105-116... 

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