Structure Refinement for Scattering Data

Dissolve is a simulation tool for the interrogation of scattering data, typically total neutron scattering data. It builds on the techniques established in the Empirical Potential Structure Refinement (EPSR) method by Soper, using atomistic models to approximate experimental data and allow subsequent detailed analysis.

Dissolve is intended to be flexible and extensible in order to allow treatment of simple molecular liquids through to complex, heterogeneous systems containing a million atoms and beyond. Dissolve is functional and relatively stable, but is undergoing continual devlopment and improvement by Team Dissolve. Check us out on GitHub for more information, current development focus, issues, and associated projects.