Ab Initio macromolecular phasing has been traditionally limited to small proteins at atomic resolution (1.2Å or better unless heavy atoms are present). ARCIMBOLDO constitutes a general method for 2Å data, based on combination of location of model fragments like small ?-helices with PHASER and density modification with SHELXE, distributed over a grid of computers.

Atomic Simulation Environment (ASE)

The Atomic Simulation Environment (ASE) is a set of tools and Python modules for setting up, manipulating, running, visualizing and analyzing atomistic simulations.


autoPROC is a set of tools and programs to automate the whole range of steps involved in data processing: analysis of collections of images and image headers, indexing of diffraction images, determination of accurate cell parameters, integration of a series of images, processing of multi-sweep datasets, production of files of intensities and amplitudes in various formats (MTZ, Scalepack), analysis of anomalous signal, automatic determination of most likely space group symmetry.


DiffPy-CMI is a library of Python modules for robust modeling of nanostructures in crystals, nanomaterials, and amorphous materials. The software provides functionality for storage and manipulation of structure data and calculation of structure-based quantities, such as PDF, SAS, bond valence sums, atom overlaps, bond lengths, and coordinations. Most importantly the DiffPy-CMI package contains a fitting framework for combining multiple experimental inputs in a single optimization problem.