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Cross Terms Class 1,2 and 3 Force Fields

Coupling between the stretdiing of the bonds as an angle closes. [Pg.178]

The stretching of the two bonds adjoining an angle could be modelled using an equation of the following form (as in MM2, MM3 and MM4)  [Pg.179]

In a Urey-Bradley force field, angle bending is achieved using 1,3 non-bonded interactions rather than an explicit angle-bending potential. The stretch-bond term in such a force field would be modelled by a harmonic function of the distance between the 1,3 atoms- [Pg.179]

A stretch-torsion cross term can be used to model the stretching of a bond that occurs in an eclipsed conformation. Two possible functional forms are  [Pg.179]

It has been suggested that the presence of cross terms (together with some other features) can provide a general way to classify force fields [Hwang et at. 1994], A class I force field was considered one which is restricted to harmonic terms (e.g. for bond stretching and [Pg.179]


See other pages where Cross Terms Class 1,2 and 3 Force Fields is mentioned: [Pg.196]    [Pg.178]   


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