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. |