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Motofit co-refines Neutron and X-ray reflectometry data, using the Abeles matrix / Parratt recursion and least squares fitting (Geneticalgorithm or Levenberg Marquardt). It works in the IGOR Pro environment (TM Wavemetrics).
This software searches the potential energy surface of small to medium size atomic systems for global minima using quantum ab initio techniques. It performs bond rotations and molecule translations and rotations on a Linux cluster with MPI.
Shape is a molecular conformation prediction program. It uses a geneticalgorithm to efficiently search the conformational space of a biomolecule and then clusters the results. It is very simple to use.