Algorithms conjugate gradient method

Tbis tecbnic ne is available only for the MM-i- force field. As is true for the conjugate gradient methods, yon should noi use this algorithm when the initial interatomic forces are very large (meaning, the molecular structure is far from a inmiimim). 

Several variants of the conjugate gradients method have been proposed. The formulatior given in Equation (5.7) is the original Fletcher-Reeves algorithm. Polak and Ribiere proposed an alternative form for the scalar constant 7) ... 

It is noted that the Rosenbrock function given by the next equation has been used to test the performance of various algorithms including modified Newton s and conjugate gradient methods (Scales, 1986)... 

A large number of different algorithms of this type are described in M. R. Hestenes, Conjugate Gradient Methods in Optimization ,... 

The algorithm for the conjugate gradient method introduced above, can be summarized as follows ... 

Let us describe, for example, the algorithm based on the regularized conjugate gradient method (5.92), which we reproduce here with small modifications ... 

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