Molecular mechanics conjugate gradient methods

Conjugate gradients A mathematical first-order procedure to minimize a function such as a potential energy function used in molecular mechanics. The conjugate gradients method is the method of choice to energy minimize large... 

HyperChem s optimizers (steepest descent, Fletcher-Reeves, and Polak-Ribiere conjugate-gradient methods, and the block diagonal Newton-Raphson) differ in their generality, convergence properties, and computational requirements. They are unconstrained optimization methods however, it is possible to restrain molecular mechanics and quantum mechanics calculations in HyperChem by adding extra restraining forces. 

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