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Next: Crystallographic Refinement by Simulated Up: Positional Refinement Previous: Check of Data and

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$^{-1}$ (cf. Section 14.1.1).

positional.inp


Xplor-NIH 2025-03-21