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X-ray and Neutron Crystallography Refinement Commands

Algorithms to optimize an atomic resolution crystal structure against X-ray and/or Neutron diffraction data.

Command Purpose
xray.Anneal The xray.Anneal command runs simulated annealing to optimize a structure using a reciprocal space objective function.
xray.AverageMTZ The xray.AverageMTZ command averages multiple MTZ files.
xray.CIFtoMTZ The xray.CIFtoMTZ command converts a CIF diffraction file to MTZ format.
xray.ComputeFc The xray.ComputeFc command writes out computed structure factors.
xray.Deuterate The xray.Deuterate command deuterates exchangable hydrogen atoms of the PDB model.
xray.Dynamics Run Dynamics simulations using a reciprocal space objective function.
xray.ManyBody The xray.ManyBody command globally optimizes the side-chains of a protein using a reciprocal space objective function.
xray.Minimize The xray.Minimize command minimizes a system using a reciprocal space objective function.
xray.ModelvsData The xray.ModelvsData command compares the calculated diffraction of the model to measured diffraction data.
xray.MTZInfo The xray.MTZInfo command writes out information on an MTZ file.
xray.Timer The xray.Timer command times the computation of the reciprocal space objective function and gradient.