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X-ray Crystallography Refinement

Algorithms to optimize an atomic resolution crystal structure against X-ray diffraction data.

Command Purpose
xray.Anneal Run simulated annealing to optimize a structure using a reciprocal space objective function.
xray.AverageMTZ Average multiple MTZ files.
xray.CIF2MTZ Convert a CIF diffraction file to MTZ format.
xray.ComputeFc Write out computed structure factors.
xray.Deuterate Deuterate exchangable hydrogens of the PDB model.
xray.Dynamics Run Dynamics simulations using a reciprocal space objective function.
xray.ManyBody Globally optimize the side-chains of a protein using a reciprocal space objective function.
xray.Minimize X-ray Refinement using a reciprocal space objective function.
xray.ModelvsData Compare the calculated diffraction of the model to the diffraction data.
xray.MTZInfo Write out information on an MTZ file.
xray.Timer Time the computation of the reciprocal space objective function and gradient.