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Force field models, empirical cross terms

Empirical force field (EFF) is a force field designed just for modeling hydrocarbons. It uses three valence terms, no electrostatic term and five cross terms. [Pg.54]

EFF (Empirical force field) [186] has been designed just for modeling hydrocarbons. It uses the quartic anharmonic potential for the bond stretching, and the cubic anharmonic for the valence angle bending. No out of plane or electrostatic terms are involved, although the cross terms, except torsion-torsion and bend-torsion ones, are included. [Pg.168]


See other pages where Force field models, empirical cross terms is mentioned: [Pg.164]    [Pg.99]    [Pg.5]    [Pg.164]    [Pg.276]    [Pg.335]   


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Force field models, empirical

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