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Conventional Positional Refinement

This example shows how to carry out conventional refinement using a conjugate gradient minimization. The ``check.inp" protocol should be carried out before running this protocol. The repel nonbonded energy function (Eq. 4.8) should be tried if the minimization does not converge or exits with ``line search abandoned" and van der Waals energies in the thousands of kcal mole (cf. Section 13.1.1).


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Sat Mar 11 09:37:37 PST 1995