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. |